foundry-ml/piezoelectric_tensor_v1-1 · Datasets at Hugging Face

material_id stringlengths 5 9	formula stringlengths 1 14	nsites int64 2 14	point_group stringclasses 17 values	space_group int64 1 217	volume float64 11.9 590	structure stringlengths 241 794	cif stringlengths 734 1.31k	meta stringlengths 1.13k 2.12k	poscar stringlengths 164 545	eij_max float64 0 46.2	log(eij_max) float64 -5.22 1.66	v_max stringlengths 15 49	piezoelectric_tensor stringlengths 135 267
mp-22925	AgI	2	-43m	216	73.219583	Full Formula (Ag1 I1) Reduced Formula: AgI abc : 4.695848 4.695848 4.695849 angles: 60.000002 60.000002 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Ag 0 0 0 1 I 0.25 0.25 0.25	#generated using pymatgen data_AgI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69584858 _cell_length_b 4.69584857 _cell_length_c 4.69584857 _cell_angle_alpha 59.99999994 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgI _chemical_formula_sum 'Ag1 I1' _cell_volume 73.2195833241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag1 1 0.000000 0.000000 0.000000 1 I I2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22925', u'point_group': u'-43m', u'volume': 73.21958332409856, u'kpoint_density': 2000, u'formula': u'AgI', u'poscar': u'Ag1 I1\n1.0\n4.066724 0.000000 2.347924\n1.355575 3.834144 2.347924\n0.000000 0.000000 4.695849\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 I\n', u'structure': u"#generated using pymatgen\ndata_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69584858\n_cell_length_b 4.69584857\n_cell_length_c 4.69584857\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag1 I1'\n_cell_volume 73.2195833241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n I I2 1 0.250000 0.250000 0.250000 1\n"}	Ag1 I1 1.0 4.066724 0.000000 2.347924 1.355575 3.834144 2.347924 0.000000 0.000000 4.695849 Ag I 1 1 direct 0.000000 0.000000 0.000000 Ag 0.250000 0.250000 0.250000 I	0.091464	-1.03875	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.15842 0. 0. ] [ 0. 0. 0. 0. -0.15842 0. ] [ 0. 0. 0. 0. 0. -0.15842]]
mp-406	CdTe	2	-43m	216	72.827208	Full Formula (Cd1 Te1) Reduced Formula: CdTe abc : 4.687446 4.687445 4.687445 angles: 59.999996 59.999998 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cd 0 0 0 1 Te 0.25 0.25 0.25	#generated using pymatgen data_CdTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68744537 _cell_length_b 4.68744537 _cell_length_c 4.68744537 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000008 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdTe _chemical_formula_sum 'Cd1 Te1' _cell_volume 72.8272079484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-406', u'point_group': u'-43m', u'volume': 72.82720794844357, u'kpoint_density': 2000, u'formula': u'CdTe', u'poscar': u'Cd1 Te1\n1.0\n4.059447 0.000000 2.343723\n1.353149 3.827283 2.343723\n0.000000 0.000000 4.687445\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68744537\n_cell_length_b 4.68744537\n_cell_length_c 4.68744537\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 72.8272079484\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}	Cd1 Te1 1.0 4.059447 0.000000 2.343723 1.353149 3.827283 2.343723 0.000000 0.000000 4.687445 Cd Te 1 1 direct 0.000000 0.000000 0.000000 Cd 0.250000 0.250000 0.250000 Te	0.004848	-2.314437	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.00839667 0. 0. ] [0. 0. 0. 0. 0.00839667 0. ] [0. 0. 0. 0. 0. 0.00839667]]
mp-1639	BN	2	-43m	216	11.917209	Full Formula (B1 N1) Reduced Formula: BN abc : 2.563873 2.563874 2.563873 angles: 59.999994 59.999989 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0 0 0 1 N 0.25 0.25 0.25	#generated using pymatgen data_BN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56387308 _cell_length_b 2.56387309 _cell_length_c 2.56387308 _cell_angle_alpha 60.00000008 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BN _chemical_formula_sum 'B1 N1' _cell_volume 11.9172094079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.000000 0.000000 0.000000 1 N N2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1639', u'point_group': u'-43m', u'volume': 11.917209407887151, u'kpoint_density': 2000, u'formula': u'BN', u'poscar': u'B1 N1\n1.0\n2.220379 0.000000 1.281937\n0.740126 2.093394 1.281937\n0.000000 0.000000 2.563873\nB N\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 N\n', u'structure': u"#generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.56387308\n_cell_length_b 2.56387309\n_cell_length_c 2.56387308\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B1 N1'\n_cell_volume 11.9172094079\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n N N2 1 0.250000 0.250000 0.250000 1\n"}	B1 N1 1.0 2.220379 0.000000 1.281937 0.740126 2.093394 1.281937 0.000000 0.000000 2.563873 B N 1 1 direct 0.000000 0.000000 0.000000 B 0.250000 0.250000 0.250000 N	0.517745	-0.285884	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.89676 0. 0. ] [0. 0. 0. 0. 0.89676 0. ] [0. 0. 0. 0. 0. 0.89676]]
mp-10695	ZnS	2	-43m	216	40.475675	Full Formula (Zn1 S1) Reduced Formula: ZnS abc : 3.853923 3.853923 3.853923 angles: 60.000007 60.000005 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 S 0.25 0.25 0.25 1 Zn 0 0 0	#generated using pymatgen data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85392300 _cell_length_b 3.85392300 _cell_length_c 3.85392300 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn1 S1' _cell_volume 40.4756751405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S1 1 0.250000 0.250000 0.250000 1 Zn Zn2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10695', u'point_group': u'-43m', u'volume': 40.475675140540325, u'kpoint_density': 2000, u'formula': u'ZnS', u'poscar': u'Zn1 S1\n1.0\n3.337595 0.000000 1.926961\n1.112532 3.146715 1.926961\n0.000000 0.000000 3.853923\nS Zn\n1 1\ndirect\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Zn\n', u'structure': u"#generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85392300\n_cell_length_b 3.85392300\n_cell_length_c 3.85392300\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn1 S1'\n_cell_volume 40.4756751405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.000000 0.000000 0.000000 1\n"}	Zn1 S1 1.0 3.337595 0.000000 1.926961 1.112532 3.146715 1.926961 0.000000 0.000000 3.853923 S Zn 1 1 direct 0.250000 0.250000 0.250000 S 0.000000 0.000000 0.000000 Zn	0.030692	-1.512975	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.05316 0. 0. ] [0. 0. 0. 0. 0.05316 0. ] [0. 0. 0. 0. 0. 0.05316]]
mp-2176	ZnTe	2	-43m	216	59.145615	Full Formula (Zn1 Te1) Reduced Formula: ZnTe abc : 4.373332 4.373332 4.373333 angles: 60.000002 60.000003 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 Te 0.25 0.25 0.25	#generated using pymatgen data_ZnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37333270 _cell_length_b 4.37333270 _cell_length_c 4.37333270 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000002 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTe _chemical_formula_sum 'Zn1 Te1' _cell_volume 59.1456154302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2176', u'point_group': u'-43m', u'volume': 59.14561543024554, u'kpoint_density': 2000, u'formula': u'ZnTe', u'poscar': u'Zn1 Te1\n1.0\n3.787417 0.000000 2.186666\n1.262472 3.570811 2.186666\n0.000000 0.000000 4.373333\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37333270\n_cell_length_b 4.37333270\n_cell_length_c 4.37333270\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn1 Te1'\n_cell_volume 59.1456154302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}	Zn1 Te1 1.0 3.787417 0.000000 2.186666 1.262472 3.570811 2.186666 0.000000 0.000000 4.373333 Zn Te 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 Te	0.068884	-1.161882	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.11931 0. 0. ] [0. 0. 0. 0. 0.11931 0. ] [0. 0. 0. 0. 0. 0.11931]]
mp-1986	ZnO	2	-43m	216	24.818433	Full Formula (Zn1 O1) Reduced Formula: ZnO abc : 3.274135 3.274134 3.274134 angles: 59.999998 60.000007 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 O 0.25 0.25 0.25	#generated using pymatgen data_ZnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27413428 _cell_length_b 3.27413374 _cell_length_c 3.27413388 _cell_angle_alpha 59.99999861 _cell_angle_beta 60.00000406 _cell_angle_gamma 60.00000360 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnO _chemical_formula_sum 'Zn1 O1' _cell_volume 24.8184331164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 O O2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1986', u'point_group': u'-43m', u'volume': 24.81843311643088, u'kpoint_density': 2000, u'formula': u'ZnO', u'poscar': u'Zn1 O1\n1.0\n2.835484 -0.000000 1.637067\n0.945161 2.673319 1.637067\n0.000000 0.000000 3.274134\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27413428\n_cell_length_b 3.27413374\n_cell_length_c 3.27413388\n_cell_angle_alpha 59.99999861\n_cell_angle_beta 60.00000406\n_cell_angle_gamma 60.00000360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn1 O1'\n_cell_volume 24.8184331164\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}	Zn1 O1 1.0 2.835484 -0.000000 1.637067 0.945161 2.673319 1.637067 0.000000 0.000000 3.274134 Zn O 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 O	0.378684	-0.421723	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.6559 0. 0. ] [ 0. 0. 0. 0. -0.6559 0. ] [ 0. 0. 0. 0. 0. -0.6559]]
mp-1190	ZnSe	2	-43m	216	47.337645	Full Formula (Zn1 Se1) Reduced Formula: ZnSe abc : 4.060448 4.060447 4.060447 angles: 59.999993 59.999999 59.999998 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 Se 0.25 0.25 0.25	#generated using pymatgen data_ZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06044734 _cell_length_b 4.06044735 _cell_length_c 4.06044735 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000010 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSe _chemical_formula_sum 'Zn1 Se1' _cell_volume 47.3376454287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1190', u'point_group': u'-43m', u'volume': 47.337645428691815, u'kpoint_density': 2000, u'formula': u'ZnSe', u'poscar': u'Zn1 Se1\n1.0\n3.516451 0.000000 2.030224\n1.172150 3.315341 2.030224\n0.000000 0.000000 4.060447\nZn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06044734\n_cell_length_b 4.06044735\n_cell_length_c 4.06044735\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000010\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn1 Se1'\n_cell_volume 47.3376454287\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}	Zn1 Se1 1.0 3.516451 0.000000 2.030224 1.172150 3.315341 2.030224 0.000000 0.000000 4.060447 Zn Se 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 Se	0.032961	-1.482	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.05709 0. 0. ] [ 0. 0. 0. 0. -0.05709 0. ] [ 0. 0. 0. 0. 0. -0.05709]]
mp-1778	BeO	2	-43m	216	13.980548	Full Formula (Be1 O1) Reduced Formula: BeO abc : 2.704040 2.704040 2.704040 angles: 59.999995 59.999996 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 O 0.25 0.25 0.25	#generated using pymatgen data_BeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70403971 _cell_length_b 2.70403971 _cell_length_c 2.70403971 _cell_angle_alpha 60.00000012 _cell_angle_beta 60.00000007 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeO _chemical_formula_sum 'Be1 O1' _cell_volume 13.9805480869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 O O2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1778', u'point_group': u'-43m', u'volume': 13.980548086949062, u'kpoint_density': 2000, u'formula': u'BeO', u'poscar': u'Be1 O1\n1.0\n2.341767 0.000000 1.352020\n0.780589 2.207839 1.352020\n0.000000 0.000000 2.704040\nBe O\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70403971\n_cell_length_b 2.70403971\n_cell_length_c 2.70403971\n_cell_angle_alpha 60.00000012\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeO\n_chemical_formula_sum 'Be1 O1'\n_cell_volume 13.9805480869\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}	Be1 O1 1.0 2.341767 0.000000 1.352020 0.780589 2.207839 1.352020 0.000000 0.000000 2.704040 Be O 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 O	0.06908	-1.160648	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.11965 0. 0. ] [0. 0. 0. 0. 0.11965 0. ] [0. 0. 0. 0. 0. 0.11965]]
mp-830	GaN	2	-43m	216	23.480476	Full Formula (Ga1 N1) Reduced Formula: GaN abc : 3.214208 3.214208 3.214208 angles: 60.000002 60.000002 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 N 0.25 0.25 0.25 1 Ga 0 0 0	#generated using pymatgen data_GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21420792 _cell_length_b 3.21420791 _cell_length_c 3.21420792 _cell_angle_alpha 59.99999993 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN _chemical_formula_sum 'Ga1 N1' _cell_volume 23.4804762501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N1 1 0.250000 0.250000 0.250000 1 Ga Ga2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-830', u'point_group': u'-43m', u'volume': 23.48047625009842, u'kpoint_density': 2000, u'formula': u'GaN', u'poscar': u'Ga1 N1\n1.0\n2.783586 0.000000 1.607104\n0.927862 2.624390 1.607104\n0.000000 0.000000 3.214208\nN Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 N\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21420792\n_cell_length_b 3.21420791\n_cell_length_c 3.21420792\n_cell_angle_alpha 59.99999993\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaN\n_chemical_formula_sum 'Ga1 N1'\n_cell_volume 23.4804762501\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\n"}	Ga1 N1 1.0 2.783586 0.000000 1.607104 0.927862 2.624390 1.607104 0.000000 0.000000 3.214208 N Ga 1 1 direct 0.250000 0.250000 0.250000 N 0.000000 0.000000 0.000000 Ga	0.074259	-1.129251	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.12862 0. 0. ] [0. 0. 0. 0. 0.12862 0. ] [0. 0. 0. 0. 0. 0.12862]]
mp-22895	CuI	2	-43m	216	54.931338	Full Formula (Cu1 I1) Reduced Formula: CuI abc : 4.226059 4.308956 4.308955 angles: 60.000000 59.348969 59.348977 Sites (2) # SP a b c --- ---- -------- -------- -------- 0 Cu 0.839338 0.720221 0.720221 1 I 0.075662 0.974779 0.974779	#generated using pymatgen data_CuI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22605871 _cell_length_b 4.30895585 _cell_length_c 4.30895549 _cell_angle_alpha 60.00000283 _cell_angle_beta 59.34897101 _cell_angle_gamma 59.34897413 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuI _chemical_formula_sum 'Cu1 I1' _cell_volume 54.93133766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu1 1 0.839338 0.720221 0.720221 1 I I2 1 0.075662 0.974779 0.974779 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22895', u'point_group': u'-43m', u'volume': 54.93133765997505, u'kpoint_density': 2000, u'formula': u'CuI', u'poscar': u'Cu1 I1\n1.0\n3.635470 0.034010 2.154478\n1.243888 3.518248 2.154478\n0.000000 0.000000 4.308955\nCu I\n1 1\ndirect\n0.839338 0.720221 0.720221 Cu\n0.075662 0.974779 0.974779 I\n', u'structure': u"#generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22605871\n_cell_length_b 4.30895585\n_cell_length_c 4.30895549\n_cell_angle_alpha 60.00000283\n_cell_angle_beta 59.34897101\n_cell_angle_gamma 59.34897413\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu1 I1'\n_cell_volume 54.93133766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.839338 0.720221 0.720221 1\n I I2 1 0.075662 0.974779 0.974779 1\n"}	Cu1 I1 1.0 3.635470 0.034010 2.154478 1.243888 3.518248 2.154478 0.000000 0.000000 4.308955 Cu I 1 1 direct 0.839338 0.720221 0.720221 Cu 0.075662 0.974779 0.974779 I	0.078345	-1.105989	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.13569667 0. 0. ] [ 0. 0. 0. 0. -0.13569667 0. ] [ 0. 0. 0. 0. 0. -0.13569667]]
mp-1479	BP	2	-43m	216	23.499694	Full Formula (B1 P1) Reduced Formula: BP abc : 3.215085 3.215085 3.215085 angles: 60.000008 60.000005 60.000006 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0 0 0 1 P 0.25 0.25 0.25	#generated using pymatgen data_BP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21508456 _cell_length_b 3.21508456 _cell_length_c 3.21508456 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP _chemical_formula_sum 'B1 P1' _cell_volume 23.499693655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.000000 0.000000 0.000000 1 P P2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1479', u'point_group': u'-43m', u'volume': 23.499693654973573, u'kpoint_density': 2000, u'formula': u'BP', u'poscar': u'B1 P1\n1.0\n2.784345 0.000000 1.607542\n0.928115 2.625106 1.607542\n0.000000 0.000000 3.215085\nB P\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21508456\n_cell_length_b 3.21508456\n_cell_length_c 3.21508456\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B1 P1'\n_cell_volume 23.499693655\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}	B1 P1 1.0 2.784345 0.000000 1.607542 0.928115 2.625106 1.607542 0.000000 0.000000 3.215085 B P 1 1 direct 0.000000 0.000000 0.000000 B 0.250000 0.250000 0.250000 P	0.012228	-1.912645	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.02118 0. 0. ] [ 0. 0. 0. 0. -0.02118 0. ] [ 0. 0. 0. 0. 0. -0.02118]]
mp-24864	CoO	2	-43m	216	24.81667	Full Formula (Co1 O1) Reduced Formula: CoO abc : 3.274056 3.274057 3.274057 angles: 60.000005 60.000003 59.999998 Sites (2) # SP a b c --- ---- ---- -------- -------- 0 O 0.25 0.250001 0.250001 1 Co 0 0 0	#generated using pymatgen data_CoO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27405651 _cell_length_b 3.27405650 _cell_length_c 3.27405651 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000007 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO _chemical_formula_sum 'Co1 O1' _cell_volume 24.81667048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O1 1 0.250000 0.250001 0.250001 1 Co Co2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-24864', u'point_group': u'-43m', u'volume': 24.81667047999726, u'kpoint_density': 2000, u'formula': u'CoO', u'poscar': u'Co1 O1\n1.0\n2.835416 0.000000 1.637028\n0.945139 2.673256 1.637028\n0.000000 0.000000 3.274057\nO Co\n1 1\ndirect\n0.250000 0.250001 0.250001 O\n0.000000 0.000000 0.000000 Co\n', u'structure': u"#generated using pymatgen\ndata_CoO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27405651\n_cell_length_b 3.27405650\n_cell_length_c 3.27405651\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoO\n_chemical_formula_sum 'Co1 O1'\n_cell_volume 24.81667048\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.250000 0.250001 0.250001 1\n Co Co2 1 0.000000 0.000000 0.000000 1\n"}	Co1 O1 1.0 2.835416 0.000000 1.637028 0.945139 2.673256 1.637028 0.000000 0.000000 3.274057 O Co 1 1 direct 0.250000 0.250001 0.250001 O 0.000000 0.000000 0.000000 Co	0.19127	-0.718353	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.33129 0. 0. ] [0. 0. 0. 0. 0.33129 0. ] [0. 0. 0. 0. 0. 0.33129]]
mp-13032	MgS	2	-43m	216	46.252736	Full Formula (Mg1 S1) Reduced Formula: MgS abc : 4.029188 4.029188 4.029187 angles: 59.999998 59.999999 60.000003 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 S 0.25 0.25 0.25	#generated using pymatgen data_MgS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02918746 _cell_length_b 4.02918746 _cell_length_c 4.02918747 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000007 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgS _chemical_formula_sum 'Mg1 S1' _cell_volume 46.2527357237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 S S2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13032', u'point_group': u'-43m', u'volume': 46.25273572369471, u'kpoint_density': 2000, u'formula': u'MgS', u'poscar': u'Mg1 S1\n1.0\n3.489379 0.000000 2.014594\n1.163126 3.289818 2.014594\n0.000000 0.000000 4.029187\nMg S\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_MgS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02918746\n_cell_length_b 4.02918746\n_cell_length_c 4.02918747\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgS\n_chemical_formula_sum 'Mg1 S1'\n_cell_volume 46.2527357237\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}	Mg1 S1 1.0 3.489379 0.000000 2.014594 1.163126 3.289818 2.014594 0.000000 0.000000 4.029187 Mg S 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 S	0.193647	-0.712989	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.33540667 0. 0. ] [0. 0. 0. 0. 0.33540667 0. ] [0. 0. 0. 0. 0. 0.33540667]]
mp-13031	MgSe	2	-43m	216	54.013827	Full Formula (Mg1 Se1) Reduced Formula: MgSe abc : 4.243002 4.243002 4.243003 angles: 60.000002 60.000003 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 Se 0.25 0.25 0.25	#generated using pymatgen data_MgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24300276 _cell_length_b 4.24300276 _cell_length_c 4.24300276 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000006 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSe _chemical_formula_sum 'Mg1 Se1' _cell_volume 54.0138265644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13031', u'point_group': u'-43m', u'volume': 54.013826564376785, u'kpoint_density': 2000, u'formula': u'MgSe', u'poscar': u'Mg1 Se1\n1.0\n3.674548 0.000000 2.121501\n1.224849 3.464397 2.121501\n0.000000 0.000000 4.243003\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_MgSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24300276\n_cell_length_b 4.24300276\n_cell_length_c 4.24300276\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSe\n_chemical_formula_sum 'Mg1 Se1'\n_cell_volume 54.0138265644\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}	Mg1 Se1 1.0 3.674548 0.000000 2.121501 1.224849 3.464397 2.121501 0.000000 0.000000 4.243003 Mg Se 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 Se	0.141287	-0.849898	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.24471667 0. 0. ] [ 0. 0. 0. 0. -0.24471667 0. ] [ 0. 0. 0. 0. 0. -0.24471667]]
mp-2469	CdS	2	-43m	216	52.418233	Full Formula (Cd1 S1) Reduced Formula: CdS abc : 4.200804 4.200804 4.200804 angles: 60.000000 60.000000 59.999996 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 S 0.25 0.25 0.25 1 Cd 0 0 0	#generated using pymatgen data_CdS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20080438 _cell_length_b 4.20080438 _cell_length_c 4.20080438 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdS _chemical_formula_sum 'Cd1 S1' _cell_volume 52.4182328986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S1 1 0.250000 0.250000 0.250000 1 Cd Cd2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2469', u'point_group': u'-43m', u'volume': 52.418232898629206, u'kpoint_density': 2000, u'formula': u'CdS', u'poscar': u'Cd1 S1\n1.0\n3.638003 0.000000 2.100402\n1.212668 3.429942 2.100402\n0.000000 0.000000 4.200804\nS Cd\n1 1\ndirect\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20080438\n_cell_length_b 4.20080438\n_cell_length_c 4.20080438\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 52.4182328986\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}	Cd1 S1 1.0 3.638003 0.000000 2.100402 1.212668 3.429942 2.100402 0.000000 0.000000 4.200804 S Cd 1 1 direct 0.250000 0.250000 0.250000 S 0.000000 0.000000 0.000000 Cd	0.114685	-0.940493	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.19864 0. 0. ] [ 0. 0. 0. 0. -0.19864 0. ] [ 0. 0. 0. 0. 0. -0.19864]]
mp-13033	MgTe	2	-43m	216	69.056656	Full Formula (Mg1 Te1) Reduced Formula: MgTe abc : 4.605112 4.605112 4.605112 angles: 59.999998 60.000000 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 Te 0.25 0.25 0.25	#generated using pymatgen data_MgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60511183 _cell_length_b 4.60511183 _cell_length_c 4.60511182 _cell_angle_alpha 60.00000004 _cell_angle_beta 60.00000004 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTe _chemical_formula_sum 'Mg1 Te1' _cell_volume 69.0566558968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13033', u'point_group': u'-43m', u'volume': 69.05665589678975, u'kpoint_density': 2000, u'formula': u'MgTe', u'poscar': u'Mg1 Te1\n1.0\n3.988144 0.000000 2.302556\n1.329381 3.760058 2.302556\n0.000000 0.000000 4.605112\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60511183\n_cell_length_b 4.60511183\n_cell_length_c 4.60511182\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000004\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg1 Te1'\n_cell_volume 69.0566558968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}	Mg1 Te1 1.0 3.988144 0.000000 2.302556 1.329381 3.760058 2.302556 0.000000 0.000000 4.605112 Mg Te 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 Te	0.089395	-1.048687	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.15483667 0. 0. ] [ 0. 0. 0. 0. -0.15483667 0. ] [ 0. 0. 0. 0. 0. -0.15483667]]
mp-2624	AlSb	2	-43m	216	60.560624	Full Formula (Al1 Sb1) Reduced Formula: AlSb abc : 4.407934 4.407934 4.407934 angles: 60.000000 60.000001 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 Sb 0.25 0.25 0.25	#generated using pymatgen data_AlSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40793431 _cell_length_b 4.40793430 _cell_length_c 4.40793431 _cell_angle_alpha 60.00000004 _cell_angle_beta 60.00000005 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSb _chemical_formula_sum 'Al1 Sb1' _cell_volume 60.5606242212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 Sb Sb2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2624', u'point_group': u'-43m', u'volume': 60.56062422119245, u'kpoint_density': 2000, u'formula': u'AlSb', u'poscar': u'Al1 Sb1\n1.0\n3.817383 0.000000 2.203967\n1.272461 3.599063 2.203967\n0.000000 0.000000 4.407934\nAl Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Sb\n', u'structure': u"#generated using pymatgen\ndata_AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40793431\n_cell_length_b 4.40793430\n_cell_length_c 4.40793431\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb\n_chemical_formula_sum 'Al1 Sb1'\n_cell_volume 60.5606242212\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n Sb Sb2 1 0.250000 0.250000 0.250000 1\n"}	Al1 Sb1 1.0 3.817383 0.000000 2.203967 1.272461 3.599063 2.203967 0.000000 0.000000 4.407934 Al Sb 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 Sb	0.056721	-1.246256	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.09824333 0. 0. ] [ 0. 0. 0. 0. -0.09824333 0. ] [ 0. 0. 0. 0. 0. -0.09824333]]
mp-22914	CuCl	2	-43m	216	39.467383	Full Formula (Cu1 Cl1) Reduced Formula: CuCl abc : 3.821651 3.821652 3.821652 angles: 60.000002 59.999995 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cl 0.25 0.25 0.25 1 Cu 0 0 0	#generated using pymatgen data_CuCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82165174 _cell_length_b 3.82165174 _cell_length_c 3.82165174 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuCl _chemical_formula_sum 'Cu1 Cl1' _cell_volume 39.4673826504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl1 1 0.250000 0.250000 0.250000 1 Cu Cu2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22914', u'point_group': u'-43m', u'volume': 39.46738265036693, u'kpoint_density': 2000, u'formula': u'CuCl', u'poscar': u'Cu1 Cl1\n1.0\n3.309647 0.000000 1.910826\n1.103216 3.120366 1.910826\n0.000000 0.000000 3.821652\nCl Cu\n1 1\ndirect\n0.250000 0.250000 0.250000 Cl\n0.000000 0.000000 0.000000 Cu\n', u'structure': u"#generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82165174\n_cell_length_b 3.82165174\n_cell_length_c 3.82165174\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu1 Cl1'\n_cell_volume 39.4673826504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl1 1 0.250000 0.250000 0.250000 1\n Cu Cu2 1 0.000000 0.000000 0.000000 1\n"}	Cu1 Cl1 1.0 3.309647 0.000000 1.910826 1.103216 3.120366 1.910826 0.000000 0.000000 3.821652 Cl Cu 1 1 direct 0.250000 0.250000 0.250000 Cl 0.000000 0.000000 0.000000 Cu	0.30995	-0.508708	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.53685 0. 0. ] [ 0. 0. 0. 0. -0.53685 0. ] [ 0. 0. 0. 0. 0. -0.53685]]
mp-8062	SiC	2	-43m	216	21.000596	Full Formula (Si1 C1) Reduced Formula: SiC abc : 3.096817 3.096816 3.096817 angles: 60.000004 60.000006 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 C 0 0 0 1 Si 0.25 0.25 0.25	#generated using pymatgen data_SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09681696 _cell_length_b 3.09681696 _cell_length_c 3.09681696 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiC _chemical_formula_sum 'Si1 C1' _cell_volume 21.0005956415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1 0.000000 0.000000 0.000000 1 Si Si2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-8062', u'point_group': u'-43m', u'volume': 21.00059564146384, u'kpoint_density': 2000, u'formula': u'SiC', u'poscar': u'Si1 C1\n1.0\n2.681922 0.000000 1.548408\n0.893974 2.528540 1.548408\n0.000000 0.000000 3.096817\nC Si\n1 1\ndirect\n0.000000 0.000000 0.000000 C\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09681696\n_cell_length_b 3.09681696\n_cell_length_c 3.09681696\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si1 C1'\n_cell_volume 21.0005956415\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.250000 0.250000 0.250000 1\n"}	Si1 C1 1.0 2.681922 0.000000 1.548408 0.893974 2.528540 1.548408 0.000000 0.000000 3.096817 C Si 1 1 direct 0.000000 0.000000 0.000000 C 0.250000 0.250000 0.250000 Si	0.083797	-1.076772	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.14514 0. 0. ] [0. 0. 0. 0. 0.14514 0. ] [0. 0. 0. 0. 0. 0.14514]]
mp-22913	CuBr	2	-43m	216	46.274259	Full Formula (Cu1 Br1) Reduced Formula: CuBr abc : 4.029812 4.029812 4.029812 angles: 60.000003 60.000003 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cu 0.25 0.25 0.25 1 Br 0 0 0	#generated using pymatgen data_CuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02981234 _cell_length_b 4.02981234 _cell_length_c 4.02981235 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBr _chemical_formula_sum 'Cu1 Br1' _cell_volume 46.2742587821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu1 1 0.250000 0.250000 0.250000 1 Br Br2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22913', u'point_group': u'-43m', u'volume': 46.27425878205889, u'kpoint_density': 2000, u'formula': u'CuBr', u'poscar': u'Cu1 Br1\n1.0\n3.489920 0.000000 2.014906\n1.163307 3.290328 2.014906\n0.000000 0.000000 4.029812\nCu Br\n1 1\ndirect\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Br\n', u'structure': u"#generated using pymatgen\ndata_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02981234\n_cell_length_b 4.02981234\n_cell_length_c 4.02981235\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu1 Br1'\n_cell_volume 46.2742587821\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.250000 0.250000 0.250000 1\n Br Br2 1 0.000000 0.000000 0.000000 1\n"}	Cu1 Br1 1.0 3.489920 0.000000 2.014906 1.163307 3.290328 2.014906 0.000000 0.000000 4.029812 Cu Br 1 1 direct 0.250000 0.250000 0.250000 Cu 0.000000 0.000000 0.000000 Br	0.179525	-0.745875	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.31094667 0. 0. ] [ 0. 0. 0. 0. -0.31094667 0. ] [ 0. 0. 0. 0. 0. -0.31094667]]
mp-1700	AlN	2	-43m	216	21.316978	Full Formula (Al1 N1) Reduced Formula: AlN abc : 3.112291 3.112291 3.112291 angles: 59.999992 59.999991 59.999995 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 N 0.25 0.25 0.25 1 Al 0 0 0	#generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11229112 _cell_length_b 3.11229112 _cell_length_c 3.11229112 _cell_angle_alpha 60.00000002 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al1 N1' _cell_volume 21.3169782775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N1 1 0.250000 0.250000 0.250000 1 Al Al2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1700', u'point_group': u'-43m', u'volume': 21.316978277503637, u'kpoint_density': 2000, u'formula': u'AlN', u'poscar': u'Al1 N1\n1.0\n2.695323 0.000000 1.556146\n0.898441 2.541175 1.556146\n0.000000 0.000000 3.112291\nN Al\n1 1\ndirect\n0.250000 0.250000 0.250000 N\n0.000000 0.000000 0.000000 Al\n', u'structure': u"#generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11229112\n_cell_length_b 3.11229112\n_cell_length_c 3.11229112\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlN\n_chemical_formula_sum 'Al1 N1'\n_cell_volume 21.3169782775\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n"}	Al1 N1 1.0 2.695323 0.000000 1.556146 0.898441 2.541175 1.556146 0.000000 0.000000 3.112291 N Al 1 1 direct 0.250000 0.250000 0.250000 N 0.000000 0.000000 0.000000 Al	0.285852	-0.543859	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.49511 0. 0. ] [0. 0. 0. 0. 0.49511 0. ] [0. 0. 0. 0. 0. 0.49511]]
mp-2691	CdSe	2	-43m	216	59.952796	Full Formula (Cd1 Se1) Reduced Formula: CdSe abc : 4.393138 4.393138 4.393138 angles: 60.000000 59.999999 59.999996 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Se 0.25 0.25 0.25 1 Cd 0 0 0	#generated using pymatgen data_CdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39313768 _cell_length_b 4.39313768 _cell_length_c 4.39313767 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSe _chemical_formula_sum 'Cd1 Se1' _cell_volume 59.9527961018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se1 1 0.250000 0.250000 0.250000 1 Cd Cd2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2691', u'point_group': u'-43m', u'volume': 59.9527961018206, u'kpoint_density': 2000, u'formula': u'CdSe', u'poscar': u'Cd1 Se1\n1.0\n3.804569 0.000000 2.196569\n1.268190 3.586982 2.196569\n0.000000 0.000000 4.393138\nSe Cd\n1 1\ndirect\n0.250000 0.250000 0.250000 Se\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39313768\n_cell_length_b 4.39313768\n_cell_length_c 4.39313767\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSe\n_chemical_formula_sum 'Cd1 Se1'\n_cell_volume 59.9527961018\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}	Cd1 Se1 1.0 3.804569 0.000000 2.196569 1.268190 3.586982 2.196569 0.000000 0.000000 4.393138 Se Cd 1 1 direct 0.250000 0.250000 0.250000 Se 0.000000 0.000000 0.000000 Cd	0.042499	-1.371621	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.07361 0. 0. ] [ 0. 0. 0. 0. -0.07361 0. ] [ 0. 0. 0. 0. 0. -0.07361]]
mp-2490	GaP	2	-43m	216	41.736859	Full Formula (Ga1 P1) Reduced Formula: GaP abc : 3.893543 3.893542 3.893543 angles: 60.000002 60.000005 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 P 0.25 0.25 0.25 1 Ga 0 0 0	#generated using pymatgen data_GaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89354250 _cell_length_b 3.89354250 _cell_length_c 3.89354250 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaP _chemical_formula_sum 'Ga1 P1' _cell_volume 41.736858953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P1 1 0.250000 0.250000 0.250000 1 Ga Ga2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2490', u'point_group': u'-43m', u'volume': 41.73685895299886, u'kpoint_density': 2000, u'formula': u'GaP', u'poscar': u'Ga1 P1\n1.0\n3.371907 0.000000 1.946771\n1.123969 3.179064 1.946771\n0.000000 0.000000 3.893543\nP Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89354250\n_cell_length_b 3.89354250\n_cell_length_c 3.89354250\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 41.736858953\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\n"}	Ga1 P1 1.0 3.371907 0.000000 1.946771 1.123969 3.179064 1.946771 0.000000 0.000000 3.893543 P Ga 1 1 direct 0.250000 0.250000 0.250000 P 0.000000 0.000000 0.000000 Ga	0.117793	-0.928881	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.20402333 0. 0. ] [0. 0. 0. 0. 0.20402333 0. ] [0. 0. 0. 0. 0. 0.20402333]]
mp-2172	AlAs	2	-43m	216	47.125661	Full Formula (Al1 As1) Reduced Formula: AlAs abc : 4.054378 4.054377 4.054377 angles: 59.999995 59.999998 59.999995 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 As 0.25 0.25 0.25	#generated using pymatgen data_AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05437719 _cell_length_b 4.05437719 _cell_length_c 4.05437719 _cell_angle_alpha 59.99999991 _cell_angle_beta 59.99999992 _cell_angle_gamma 59.99999994 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAs _chemical_formula_sum 'Al1 As1' _cell_volume 47.1256605779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 As As2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2172', u'point_group': u'-43m', u'volume': 47.12566057794863, u'kpoint_density': 2000, u'formula': u'AlAs', u'poscar': u'Al1 As1\n1.0\n3.511194 0.000000 2.027189\n1.170398 3.310385 2.027189\n0.000000 0.000000 4.054377\nAl As\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05437719\n_cell_length_b 4.05437719\n_cell_length_c 4.05437719\n_cell_angle_alpha 59.99999991\n_cell_angle_beta 59.99999992\n_cell_angle_gamma 59.99999994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 47.1256605779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n As As2 1 0.250000 0.250000 0.250000 1\n"}	Al1 As1 1.0 3.511194 0.000000 2.027189 1.170398 3.310385 2.027189 0.000000 0.000000 4.054377 Al As 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 As	0.044071	-1.355847	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.07633333 0. 0. ] [ 0. 0. 0. 0. -0.07633333 0. ] [ 0. 0. 0. 0. 0. -0.07633333]]
mp-10044	BAs	2	-43m	216	27.982032	Full Formula (B1 As1) Reduced Formula: BAs abc : 3.407727 3.407726 3.407727 angles: 60.000004 60.000006 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0.25 0.25 0.25 1 As 0 0 0	#generated using pymatgen data_BAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40772664 _cell_length_b 3.40772664 _cell_length_c 3.40772664 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000001 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAs _chemical_formula_sum 'B1 As1' _cell_volume 27.9820320941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.250000 0.250000 0.250000 1 As As2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10044', u'point_group': u'-43m', u'volume': 27.982032094119386, u'kpoint_density': 2000, u'formula': u'BAs', u'poscar': u'B1 As1\n1.0\n2.951178 0.000000 1.703863\n0.983726 2.782397 1.703863\n0.000000 0.000000 3.407727\nB As\n1 1\ndirect\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_BAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.40772664\n_cell_length_b 3.40772664\n_cell_length_c 3.40772664\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAs\n_chemical_formula_sum 'B1 As1'\n_cell_volume 27.9820320941\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.250000 0.250000 0.250000 1\n As As2 1 0.000000 0.000000 0.000000 1\n"}	B1 As1 1.0 2.951178 0.000000 1.703863 0.983726 2.782397 1.703863 0.000000 0.000000 3.407727 B As 1 1 direct 0.250000 0.250000 0.250000 B 0.000000 0.000000 0.000000 As	0.027774	-1.556362	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.04810667 0. 0. ] [ 0. 0. 0. 0. -0.04810667 0. ] [ 0. 0. 0. 0. 0. -0.04810667]]
mp-422	BeS	2	-43m	216	28.955805	Full Formula (Be1 S1) Reduced Formula: BeS abc : 3.446806 3.446807 3.446806 angles: 60.000005 60.000004 60.000009 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 S 0.25 0.25 0.25	#generated using pymatgen data_BeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44680630 _cell_length_b 3.44680630 _cell_length_c 3.44680631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeS _chemical_formula_sum 'Be1 S1' _cell_volume 28.955804657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 S S2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-422', u'point_group': u'-43m', u'volume': 28.95580465698078, u'kpoint_density': 2000, u'formula': u'BeS', u'poscar': u'Be1 S1\n1.0\n2.985022 0.000000 1.723403\n0.995007 2.814306 1.723403\n0.000000 0.000000 3.446806\nBe S\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_BeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44680630\n_cell_length_b 3.44680630\n_cell_length_c 3.44680631\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeS\n_chemical_formula_sum 'Be1 S1'\n_cell_volume 28.955804657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}	Be1 S1 1.0 2.985022 0.000000 1.723403 0.995007 2.814306 1.723403 0.000000 0.000000 3.446806 Be S 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 S	0.110072	-0.958323	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.19065 0. 0. ] [ 0. 0. 0. 0. -0.19065 0. ] [ 0. 0. 0. 0. 0. -0.19065]]
mp-20351	InP	2	-43m	216	52.839983	Full Formula (In1 P1) Reduced Formula: InP abc : 4.212040 4.212041 4.212041 angles: 60.000004 60.000002 60.000008 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 P 0.25 0.25 0.25 1 In 0 0 0	#generated using pymatgen data_InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21204068 _cell_length_b 4.21204068 _cell_length_c 4.21204068 _cell_angle_alpha 59.99999997 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural InP _chemical_formula_sum 'In1 P1' _cell_volume 52.8399833962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P1 1 0.250000 0.250000 0.250000 1 In In2 1 0.000000 0.000000 0.000000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-20351', u'point_group': u'-43m', u'volume': 52.83998339624193, u'kpoint_density': 2000, u'formula': u'InP', u'poscar': u'In1 P1\n1.0\n3.647734 0.000000 2.106020\n1.215911 3.439117 2.106020\n0.000000 0.000000 4.212041\nP In\n1 1\ndirect\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 In\n', u'structure': u"#generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21204068\n_cell_length_b 4.21204068\n_cell_length_c 4.21204068\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In1 P1'\n_cell_volume 52.8399833962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n In In2 1 0.000000 0.000000 0.000000 1\n"}	In1 P1 1.0 3.647734 0.000000 2.106020 1.215911 3.439117 2.106020 0.000000 0.000000 4.212041 P In 1 1 direct 0.250000 0.250000 0.250000 P 0.000000 0.000000 0.000000 In	0.057048	-1.24376	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.09881 0. 0. ] [ 0. 0. 0. 0. -0.09881 0. ] [ 0. 0. 0. 0. 0. -0.09881]]
mp-1550	AlP	2	-43m	216	41.755331	Full Formula (Al1 P1) Reduced Formula: AlP abc : 3.894117 3.894117 3.894117 angles: 60.000005 60.000005 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 P 0.25 0.25 0.25	#generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89411682 _cell_length_b 3.89411682 _cell_length_c 3.89411682 _cell_angle_alpha 60.00000001 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al1 P1' _cell_volume 41.7553308856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 P P2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1550', u'point_group': u'-43m', u'volume': 41.75533088564775, u'kpoint_density': 2000, u'formula': u'AlP', u'poscar': u'Al1 P1\n1.0\n3.372404 0.000000 1.947058\n1.124135 3.179533 1.947058\n0.000000 0.000000 3.894117\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89411682\n_cell_length_b 3.89411682\n_cell_length_c 3.89411682\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al1 P1'\n_cell_volume 41.7553308856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}	Al1 P1 1.0 3.372404 0.000000 1.947058 1.124135 3.179533 1.947058 0.000000 0.000000 3.894117 Al P 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 P	0.000358	-3.446117	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.00062 0. 0. ] [ 0. 0. 0. 0. -0.00062 0. ] [ 0. 0. 0. 0. 0. -0.00062]]
mp-252	BeTe	2	-43m	216	45.505512	Full Formula (Be1 Te1) Reduced Formula: BeTe abc : 4.007372 4.007372 4.007372 angles: 60.000004 60.000000 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 Te 0.25 0.25 0.25	#generated using pymatgen data_BeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00737208 _cell_length_b 4.00737208 _cell_length_c 4.00737207 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999997 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTe _chemical_formula_sum 'Be1 Te1' _cell_volume 45.5055119387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-252', u'point_group': u'-43m', u'volume': 45.505511938658934, u'kpoint_density': 2000, u'formula': u'BeTe', u'poscar': u'Be1 Te1\n1.0\n3.470486 0.000000 2.003686\n1.156829 3.272006 2.003686\n0.000000 0.000000 4.007372\nBe Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_BeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00737208\n_cell_length_b 4.00737208\n_cell_length_c 4.00737207\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999997\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTe\n_chemical_formula_sum 'Be1 Te1'\n_cell_volume 45.5055119387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}	Be1 Te1 1.0 3.470486 0.000000 2.003686 1.156829 3.272006 2.003686 0.000000 0.000000 4.007372 Be Te 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 Te	0.097226	-1.012218	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.1684 0. 0. ] [ 0. 0. 0. 0. -0.1684 0. ] [ 0. 0. 0. 0. 0. -0.1684]]
mp-1541	BeSe	2	-43m	216	34.823676	Full Formula (Be1 Se1) Reduced Formula: BeSe abc : 3.665472 3.665472 3.665472 angles: 59.999998 60.000001 59.999993 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 Se 0.25 0.25 0.25	#generated using pymatgen data_BeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66547171 _cell_length_b 3.66547171 _cell_length_c 3.66547171 _cell_angle_alpha 59.99999994 _cell_angle_beta 59.99999995 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSe _chemical_formula_sum 'Be1 Se1' _cell_volume 34.8236764116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1541', u'point_group': u'-43m', u'volume': 34.823676411618, u'kpoint_density': 2000, u'formula': u'BeSe', u'poscar': u'Be1 Se1\n1.0\n3.174392 0.000000 1.832736\n1.058131 2.992845 1.832736\n0.000000 0.000000 3.665472\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_BeSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66547171\n_cell_length_b 3.66547171\n_cell_length_c 3.66547171\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSe\n_chemical_formula_sum 'Be1 Se1'\n_cell_volume 34.8236764116\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}	Be1 Se1 1.0 3.174392 0.000000 1.832736 1.058131 2.992845 1.832736 0.000000 0.000000 3.665472 Be Se 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 Se	0.120108	-0.920428	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.20803333 0. 0. ] [0. 0. 0. 0. 0.20803333 0. ] [0. 0. 0. 0. 0. 0.20803333]]
mp-866291	AgBr	2	-43m	216	63.400434	Full Formula (Ag1 Br1) Reduced Formula: AgBr abc : 4.475784 4.475784 4.475784 angles: 60.000000 60.000000 60.000000 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Ag 0 0 0 1 Br 0.25 0.25 0.25	#generated using pymatgen data_AgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47578357 _cell_length_b 4.47578357 _cell_length_c 4.47578357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBr _chemical_formula_sum 'Ag1 Br1' _cell_volume 63.4004344505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag1 1 0.000000 0.000000 0.000000 1 Br Br2 1 0.250000 0.250000 0.250000 1	{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-866291', u'point_group': u'-43m', u'volume': 63.400434450458114, u'kpoint_density': 2000, u'formula': u'AgBr', u'poscar': u'Ag1 Br1\n1.0\n0.000000 3.164857 3.164857\n3.164857 0.000000 3.164857\n3.164857 3.164857 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Br\n', u'structure': u"#generated using pymatgen\ndata_AgBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47578357\n_cell_length_b 4.47578357\n_cell_length_c 4.47578357\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag1 Br1'\n_cell_volume 63.4004344505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Br Br2 1 0.250000 0.250000 0.250000 1\n"}	Ag1 Br1 1.0 0.000000 3.164857 3.164857 3.164857 0.000000 3.164857 3.164857 3.164857 0.000000 Ag Br 1 1 direct 0.000000 0.000000 0.000000 Ag 0.250000 0.250000 0.250000 Br	0.14651	-0.834133	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.25376333 0. 0. ] [ 0. 0. 0. 0. -0.25376333 0. ] [ 0. 0. 0. 0. 0. -0.25376333]]
mp-3161	LiAlSi	3	-43m	216	52.355256	Full Formula (Li1 Al1 Si1) Reduced Formula: LiAlSi abc : 4.199122 4.199121 4.199121 angles: 59.999995 59.999998 59.999996 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.5 0.5 0.5 1 Al 0 0 0 2 Si 0.25 0.25 0.25	#generated using pymatgen data_LiAlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19912138 _cell_length_b 4.19912138 _cell_length_c 4.19912139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSi _chemical_formula_sum 'Li1 Al1 Si1' _cell_volume 52.3552561909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.500000 0.500000 0.500000 1 Al Al2 1 0.000000 0.000000 0.000000 1 Si Si3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3161', u'point_group': u'-43m', u'volume': 52.35525619085283, u'kpoint_density': 2000, u'formula': u'LiAlSi', u'poscar': u'Li1 Al1 Si1\n1.0\n3.636546 0.000000 2.099561\n1.212182 3.428568 2.099561\n0.000000 0.000000 4.199121\nLi Al Si\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_LiAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19912138\n_cell_length_b 4.19912138\n_cell_length_c 4.19912139\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlSi\n_chemical_formula_sum 'Li1 Al1 Si1'\n_cell_volume 52.3552561909\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500000 0.500000 0.500000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n Si Si3 1 0.250000 0.250000 0.250000 1\n"}	Li1 Al1 Si1 1.0 3.636546 0.000000 2.099561 1.212182 3.428568 2.099561 0.000000 0.000000 4.199121 Li Al Si 1 1 1 direct 0.500000 0.500000 0.500000 Li 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 Si	0.283006	-0.548204	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.49018 0. 0. ] [0. 0. 0. 0. 0.49018 0. ] [0. 0. 0. 0. 0. 0.49018]]
mp-9124	LiZnAs	3	-43m	216	53.42093	Full Formula (Li1 Zn1 As1) Reduced Formula: LiZnAs abc : 4.227421 4.227421 4.227421 angles: 60.000006 60.000006 60.000009 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.25 0.25 0.25 1 Zn 0.75 0.75 0.75 2 As 0 0 0	#generated using pymatgen data_LiZnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22742080 _cell_length_b 4.22742080 _cell_length_c 4.22742080 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000003 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAs _chemical_formula_sum 'Li1 Zn1 As1' _cell_volume 53.4209297795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.250000 0.250000 0.250000 1 Zn Zn2 1 0.750000 0.750000 0.750000 1 As As3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9124', u'point_group': u'-43m', u'volume': 53.420929779528215, u'kpoint_density': 2000, u'formula': u'LiZnAs', u'poscar': u'Li1 Zn1 As1\n1.0\n3.661054 0.000000 2.113710\n1.220351 3.451675 2.113710\n0.000000 0.000000 4.227421\nLi Zn As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_LiZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22742080\n_cell_length_b 4.22742080\n_cell_length_c 4.22742080\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnAs\n_chemical_formula_sum 'Li1 Zn1 As1'\n_cell_volume 53.4209297795\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.750000 0.750000 0.750000 1\n As As3 1 0.000000 0.000000 0.000000 1\n"}	Li1 Zn1 As1 1.0 3.661054 0.000000 2.113710 1.220351 3.451675 2.113710 0.000000 0.000000 4.227421 Li Zn As 1 1 1 direct 0.250000 0.250000 0.250000 Li 0.750000 0.750000 0.750000 Zn 0.000000 0.000000 0.000000 As	0.422794	-0.373871	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.7323 0. 0. ] [0. 0. 0. 0. 0.7323 0. ] [0. 0. 0. 0. 0. 0.7323]]
mp-4174	HoNiSb	3	-43m	216	63.423291	Full Formula (Ho1 Ni1 Sb1) Reduced Formula: HoNiSb abc : 4.476322 4.476322 4.476321 angles: 59.999997 59.999996 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Ho 0.5 0.5 0.5	#generated using pymatgen data_HoNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47632134 _cell_length_b 4.47632134 _cell_length_c 4.47632135 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoNiSb _chemical_formula_sum 'Ho1 Ni1 Sb1' _cell_volume 63.4232905084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Ho Ho3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4174', u'point_group': u'-43m', u'volume': 63.42329050844341, u'kpoint_density': 2000, u'formula': u'HoNiSb', u'poscar': u'Ho1 Ni1 Sb1\n1.0\n3.876608 0.000000 2.238161\n1.292203 3.654901 2.238161\n0.000000 0.000000 4.476321\nNi Sb Ho\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n', u'structure': u"#generated using pymatgen\ndata_HoNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47632134\n_cell_length_b 4.47632134\n_cell_length_c 4.47632135\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNiSb\n_chemical_formula_sum 'Ho1 Ni1 Sb1'\n_cell_volume 63.4232905084\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Ho Ho3 1 0.500000 0.500000 0.500000 1\n"}	Ho1 Ni1 Sb1 1.0 3.876608 0.000000 2.238161 1.292203 3.654901 2.238161 0.000000 0.000000 4.476321 Ni Sb Ho 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Ho	0.134952	-0.869821	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.23374333 0. 0. ] [ 0. 0. 0. 0. -0.23374333 0. ] [ 0. 0. 0. 0. 0. -0.23374333]]
mp-505297	NbSbRu	3	-43m	216	59.643355	Full Formula (Nb1 Sb1 Ru1) Reduced Formula: NbSbRu abc : 4.385566 4.385566 4.385567 angles: 60.000003 60.000003 60.000002 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Nb 0 0 0 1 Ru 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5	#generated using pymatgen data_NbSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38556632 _cell_length_b 4.38556628 _cell_length_c 4.38556687 _cell_angle_alpha 59.99999564 _cell_angle_beta 59.99999595 _cell_angle_gamma 59.99999694 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbRu _chemical_formula_sum 'Nb1 Sb1 Ru1' _cell_volume 59.6433548946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb1 1 0.000000 0.000000 0.000000 1 Ru Ru2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-505297', u'point_group': u'-43m', u'volume': 59.643354894567125, u'kpoint_density': 2000, u'formula': u'NbSbRu', u'poscar': u'Nb1 Sb1 Ru1\n1.0\n3.798012 0.000000 2.192783\n1.266004 3.580800 2.192783\n0.000000 0.000000 4.385567\nNb Ru Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38556632\n_cell_length_b 4.38556628\n_cell_length_c 4.38556687\n_cell_angle_alpha 59.99999564\n_cell_angle_beta 59.99999595\n_cell_angle_gamma 59.99999694\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbRu\n_chemical_formula_sum 'Nb1 Sb1 Ru1'\n_cell_volume 59.6433548946\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}	Nb1 Sb1 Ru1 1.0 3.798012 0.000000 2.192783 1.266004 3.580800 2.192783 0.000000 0.000000 4.385567 Nb Ru Sb 1 1 1 direct 0.000000 0.000000 0.000000 Nb 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb	0.837337	-0.0771	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -1.45031 0. 0. ] [ 0. 0. 0. 0. -1.45031 0. ] [ 0. 0. 0. 0. 0. -1.45031]]
mp-9437	NbFeSb	3	-43m	216	53.167114	Full Formula (Nb1 Fe1 Sb1) Reduced Formula: NbFeSb abc : 4.220715 4.220715 4.220715 angles: 59.999991 59.999991 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Fe 0.25 0.25 0.25 1 Nb 0 0 0 2 Sb 0.5 0.5 0.5	#generated using pymatgen data_NbFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22071500 _cell_length_b 4.22071499 _cell_length_c 4.22071499 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeSb _chemical_formula_sum 'Nb1 Fe1 Sb1' _cell_volume 53.1671135998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe1 1 0.250000 0.250000 0.250000 1 Nb Nb2 1 0.000000 0.000000 0.000000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9437', u'point_group': u'-43m', u'volume': 53.1671135998074, u'kpoint_density': 2000, u'formula': u'NbFeSb', u'poscar': u'Nb1 Fe1 Sb1\n1.0\n3.655246 0.000000 2.110358\n1.218415 3.446199 2.110358\n0.000000 0.000000 4.220715\nFe Nb Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22071500\n_cell_length_b 4.22071499\n_cell_length_c 4.22071499\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeSb\n_chemical_formula_sum 'Nb1 Fe1 Sb1'\n_cell_volume 53.1671135998\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.250000 0.250000 1\n Nb Nb2 1 0.000000 0.000000 0.000000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}	Nb1 Fe1 Sb1 1.0 3.655246 0.000000 2.110358 1.218415 3.446199 2.110358 0.000000 0.000000 4.220715 Fe Nb Sb 1 1 1 direct 0.250000 0.250000 0.250000 Fe 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.500000 Sb	1.338533	0.126629	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -2.31840667 0. 0. ] [ 0. 0. 0. 0. -2.31840667 0. ] [ 0. 0. 0. 0. 0. -2.31840667]]
mp-7575	LiZnN	3	-43m	216	30.059617	Full Formula (Li1 Zn1 N1) Reduced Formula: LiZnN abc : 3.490059 3.490060 3.490059 angles: 59.999998 59.999995 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.25 0.25 0.25 1 N 0 0 0 2 Zn 0.75 0.75 0.75	#generated using pymatgen data_LiZnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49005936 _cell_length_b 3.49005937 _cell_length_c 3.49005937 _cell_angle_alpha 60.00000005 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnN _chemical_formula_sum 'Li1 Zn1 N1' _cell_volume 30.0596171971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.250000 0.250000 0.250000 1 N N2 1 0.000000 0.000000 0.000000 1 Zn Zn3 1 0.750000 0.750000 0.750000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7575', u'point_group': u'-43m', u'volume': 30.05961719712393, u'kpoint_density': 2000, u'formula': u'LiZnN', u'poscar': u'Li1 Zn1 N1\n1.0\n3.022480 0.000000 1.745030\n1.007493 2.849622 1.745030\n0.000000 0.000000 3.490059\nLi N Zn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 N\n0.750000 0.750000 0.750000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49005936\n_cell_length_b 3.49005937\n_cell_length_c 3.49005937\n_cell_angle_alpha 60.00000005\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnN\n_chemical_formula_sum 'Li1 Zn1 N1'\n_cell_volume 30.0596171971\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n N N2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.750000 0.750000 0.750000 1\n"}	Li1 Zn1 N1 1.0 3.022480 0.000000 1.745030 1.007493 2.849622 1.745030 0.000000 0.000000 3.490059 Li N Zn 1 1 1 direct 0.250000 0.250000 0.250000 Li 0.000000 0.000000 0.000000 N 0.750000 0.750000 0.750000 Zn	0.293646	-0.532176	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.50861 0. 0. ] [ 0. 0. 0. 0. -0.50861 0. ] [ 0. 0. 0. 0. 0. -0.50861]]
mp-3716	TbNiSb	3	-43m	216	64.622632	Full Formula (Tb1 Ni1 Sb1) Reduced Formula: TbNiSb abc : 4.504361 4.504362 4.504361 angles: 59.999998 59.999994 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Tb 0.5 0.5 0.5	#generated using pymatgen data_TbNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50436124 _cell_length_b 4.50436124 _cell_length_c 4.50436123 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNiSb _chemical_formula_sum 'Tb1 Ni1 Sb1' _cell_volume 64.6226315002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Tb Tb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3716', u'point_group': u'-43m', u'volume': 64.62263150024994, u'kpoint_density': 2000, u'formula': u'TbNiSb', u'poscar': u'Tb1 Ni1 Sb1\n1.0\n3.900891 0.000000 2.252181\n1.300297 3.677796 2.252181\n0.000000 0.000000 4.504361\nNi Sb Tb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tb\n', u'structure': u"#generated using pymatgen\ndata_TbNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50436124\n_cell_length_b 4.50436124\n_cell_length_c 4.50436123\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNiSb\n_chemical_formula_sum 'Tb1 Ni1 Sb1'\n_cell_volume 64.6226315002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tb Tb3 1 0.500000 0.500000 0.500000 1\n"}	Tb1 Ni1 Sb1 1.0 3.900891 0.000000 2.252181 1.300297 3.677796 2.252181 0.000000 0.000000 4.504361 Ni Sb Tb 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tb	0.164743	-0.783193	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.28534333 0. 0. ] [ 0. 0. 0. 0. -0.28534333 0. ] [ 0. 0. 0. 0. 0. -0.28534333]]
mp-3432	ScNiSb	3	-43m	216	57.045654	Full Formula (Sc1 Ni1 Sb1) Reduced Formula: ScNiSb abc : 4.320950 4.320949 4.320949 angles: 59.999995 59.999997 59.999991 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Sb 0 0 0	#generated using pymatgen data_ScNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32094947 _cell_length_b 4.32094947 _cell_length_c 4.32094947 _cell_angle_alpha 59.99999995 _cell_angle_beta 59.99999995 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiSb _chemical_formula_sum 'Sc1 Ni1 Sb1' _cell_volume 57.045654235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3432', u'point_group': u'-43m', u'volume': 57.045654235046065, u'kpoint_density': 2000, u'formula': u'ScNiSb', u'poscar': u'Sc1 Ni1 Sb1\n1.0\n3.742052 0.000000 2.160475\n1.247351 3.528040 2.160475\n0.000000 0.000000 4.320949\nSc Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_ScNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32094947\n_cell_length_b 4.32094947\n_cell_length_c 4.32094947\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiSb\n_chemical_formula_sum 'Sc1 Ni1 Sb1'\n_cell_volume 57.045654235\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}	Sc1 Ni1 Sb1 1.0 3.742052 0.000000 2.160475 1.247351 3.528040 2.160475 0.000000 0.000000 4.320949 Sc Ni Sb 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb	0.074347	-1.128737	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.12877333 0. 0. ] [ 0. 0. 0. 0. -0.12877333 0. ] [ 0. 0. 0. 0. 0. -0.12877333]]
mp-5967	TiCoSb	3	-43m	216	51.176825	Full Formula (Ti1 Co1 Sb1) Reduced Formula: TiCoSb abc : 4.167376 4.167377 4.167377 angles: 60.000005 60.000004 60.000004 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ti 0 0 0 1 Co 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5	#generated using pymatgen data_TiCoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16737690 _cell_length_b 4.16737690 _cell_length_c 4.16737690 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCoSb _chemical_formula_sum 'Ti1 Co1 Sb1' _cell_volume 51.1768253796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti1 1 0.000000 0.000000 0.000000 1 Co Co2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-5967', u'point_group': u'-43m', u'volume': 51.1768253795958, u'kpoint_density': 2000, u'formula': u'TiCoSb', u'poscar': u'Ti1 Co1 Sb1\n1.0\n3.609054 0.000000 2.083688\n1.203018 3.402649 2.083688\n0.000000 0.000000 4.167377\nTi Co Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_TiCoSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16737690\n_cell_length_b 4.16737690\n_cell_length_c 4.16737690\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSb\n_chemical_formula_sum 'Ti1 Co1 Sb1'\n_cell_volume 51.1768253796\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Co Co2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}	Ti1 Co1 Sb1 1.0 3.609054 0.000000 2.083688 1.203018 3.402649 2.083688 0.000000 0.000000 4.167377 Ti Co Sb 1 1 1 direct 0.000000 0.000000 0.000000 Ti 0.250000 0.250000 0.250000 Co 0.500000 0.500000 0.500000 Sb	0.651209	-0.18628	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -1.12792667 0. 0. ] [ 0. 0. 0. 0. -1.12792667 0. ] [ 0. 0. 0. 0. 0. -1.12792667]]
mp-10623	ThSbRh	3	-43m	216	76.177594	Full Formula (Th1 Sb1 Rh1) Reduced Formula: ThSbRh abc : 4.758252 4.758252 4.758252 angles: 59.999997 59.999999 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Rh 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Th 0 0 0	#generated using pymatgen data_ThSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75825176 _cell_length_b 4.75825176 _cell_length_c 4.75825175 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSbRh _chemical_formula_sum 'Th1 Sb1 Rh1' _cell_volume 76.1775939473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Th Th3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10623', u'point_group': u'-43m', u'volume': 76.1775939473061, u'kpoint_density': 2000, u'formula': u'ThSbRh', u'poscar': u'Th1 Sb1 Rh1\n1.0\n4.120767 0.000000 2.379126\n1.373589 3.885096 2.379126\n0.000000 0.000000 4.758252\nRh Sb Th\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75825176\n_cell_length_b 4.75825176\n_cell_length_c 4.75825175\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSbRh\n_chemical_formula_sum 'Th1 Sb1 Rh1'\n_cell_volume 76.1775939473\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}	Th1 Sb1 Rh1 1.0 4.120767 0.000000 2.379126 1.373589 3.885096 2.379126 0.000000 0.000000 4.758252 Rh Sb Th 1 1 1 direct 0.250000 0.250000 0.250000 Rh 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Th	0.136235	-0.865711	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.23596667 0. 0. ] [ 0. 0. 0. 0. -0.23596667 0. ] [ 0. 0. 0. 0. 0. -0.23596667]]
mp-4510	DyNiSb	3	-43m	216	63.957433	Full Formula (Dy1 Ni1 Sb1) Reduced Formula: DyNiSb abc : 4.488852 4.488853 4.488853 angles: 60.000004 60.000001 60.000004 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Dy 0.5 0.5 0.5	#generated using pymatgen data_DyNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48885257 _cell_length_b 4.48885256 _cell_length_c 4.48885257 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyNiSb _chemical_formula_sum 'Dy1 Ni1 Sb1' _cell_volume 63.9574333756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Dy Dy3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4510', u'point_group': u'-43m', u'volume': 63.9574333756277, u'kpoint_density': 2000, u'formula': u'DyNiSb', u'poscar': u'Dy1 Ni1 Sb1\n1.0\n3.887460 0.000000 2.244426\n1.295820 3.665133 2.244426\n0.000000 0.000000 4.488853\nNi Sb Dy\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n', u'structure': u"#generated using pymatgen\ndata_DyNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48885257\n_cell_length_b 4.48885256\n_cell_length_c 4.48885257\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNiSb\n_chemical_formula_sum 'Dy1 Ni1 Sb1'\n_cell_volume 63.9574333756\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Dy Dy3 1 0.500000 0.500000 0.500000 1\n"}	Dy1 Ni1 Sb1 1.0 3.887460 0.000000 2.244426 1.295820 3.665133 2.244426 0.000000 0.000000 4.488853 Ni Sb Dy 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Dy	0.154928	-0.80987	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.26834333 0. 0. ] [0. 0. 0. 0. 0.26834333 0. ] [0. 0. 0. 0. 0. 0.26834333]]
mp-22786	ThNiSn	3	-43m	216	71.323268	Full Formula (Th1 Ni1 Sn1) Reduced Formula: ThNiSn abc : 4.654955 4.654954 4.654954 angles: 60.000001 60.000004 59.999996 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0 0 0 1 Sn 0.25 0.25 0.25 2 Th 0.75 0.75 0.75	#generated using pymatgen data_ThNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65495419 _cell_length_b 4.65495419 _cell_length_c 4.65495419 _cell_angle_alpha 59.99999995 _cell_angle_beta 59.99999993 _cell_angle_gamma 59.99999993 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThNiSn _chemical_formula_sum 'Th1 Ni1 Sn1' _cell_volume 71.3232683171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.000000 0.000000 0.000000 1 Sn Sn2 1 0.250000 0.250000 0.250000 1 Th Th3 1 0.750000 0.750000 0.750000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-22786', u'point_group': u'-43m', u'volume': 71.32326831708653, u'kpoint_density': 2000, u'formula': u'ThNiSn', u'poscar': u'Th1 Ni1 Sn1\n1.0\n4.031309 0.000000 2.327477\n1.343770 3.800754 2.327477\n0.000000 0.000000 4.654954\nNi Sn Th\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65495419\n_cell_length_b 4.65495419\n_cell_length_c 4.65495419\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999993\n_cell_angle_gamma 59.99999993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNiSn\n_chemical_formula_sum 'Th1 Ni1 Sn1'\n_cell_volume 71.3232683171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.750000 0.750000 0.750000 1\n"}	Th1 Ni1 Sn1 1.0 4.031309 0.000000 2.327477 1.343770 3.800754 2.327477 0.000000 0.000000 4.654954 Ni Sn Th 1 1 1 direct 0.000000 0.000000 0.000000 Ni 0.250000 0.250000 0.250000 Sn 0.750000 0.750000 0.750000 Th	0.408312	-0.389008	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.70721667 0. 0. ] [ 0. 0. 0. 0. -0.70721667 0. ] [ 0. 0. 0. 0. 0. -0.70721667]]
mp-4025	TmNiSb	3	-43m	216	62.269498	Full Formula (Tm1 Ni1 Sb1) Reduced Formula: TmNiSb abc : 4.449010 4.449011 4.449011 angles: 60.000004 60.000002 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Tm 0.5 0.5 0.5	#generated using pymatgen data_TmNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44901075 _cell_length_b 4.44901074 _cell_length_c 4.44901075 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000005 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmNiSb _chemical_formula_sum 'Tm1 Ni1 Sb1' _cell_volume 62.2694983041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Tm Tm3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4025', u'point_group': u'-43m', u'volume': 62.26949830410617, u'kpoint_density': 2000, u'formula': u'TmNiSb', u'poscar': u'Tm1 Ni1 Sb1\n1.0\n3.852956 0.000000 2.224505\n1.284319 3.632602 2.224505\n0.000000 0.000000 4.449011\nNi Sb Tm\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n', u'structure': u"#generated using pymatgen\ndata_TmNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44901075\n_cell_length_b 4.44901074\n_cell_length_c 4.44901075\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiSb\n_chemical_formula_sum 'Tm1 Ni1 Sb1'\n_cell_volume 62.2694983041\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tm Tm3 1 0.500000 0.500000 0.500000 1\n"}	Tm1 Ni1 Sb1 1.0 3.852956 0.000000 2.224505 1.284319 3.632602 2.224505 0.000000 0.000000 4.449011 Ni Sb Tm 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tm	0.159374	-0.797583	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.27604333 0. 0. ] [ 0. 0. 0. 0. -0.27604333 0. ] [ 0. 0. 0. 0. 0. -0.27604333]]
mp-11839	GdSbPt	3	-43m	216	74.098574	Full Formula (Gd1 Sb1 Pt1) Reduced Formula: GdSbPt abc : 4.714565 4.714565 4.714565 angles: 60.000005 60.000005 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Gd 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_GdSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71456488 _cell_length_b 4.71456488 _cell_length_c 4.71456487 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSbPt _chemical_formula_sum 'Gd1 Sb1 Pt1' _cell_volume 74.0985740268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Gd Gd2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11839', u'point_group': u'-43m', u'volume': 74.09857402677876, u'kpoint_density': 2000, u'formula': u'GdSbPt', u'poscar': u'Gd1 Sb1 Pt1\n1.0\n4.082933 0.000000 2.357282\n1.360978 3.849426 2.357282\n0.000000 0.000000 4.714565\nSb Gd Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_GdSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71456488\n_cell_length_b 4.71456488\n_cell_length_c 4.71456487\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSbPt\n_chemical_formula_sum 'Gd1 Sb1 Pt1'\n_cell_volume 74.0985740268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Gd Gd2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Gd1 Sb1 Pt1 1.0 4.082933 0.000000 2.357282 1.360978 3.849426 2.357282 0.000000 0.000000 4.714565 Sb Gd Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Gd 0.250000 0.250000 0.250000 Pt	0.19552	-0.708809	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.33865 0. 0. ] [0. 0. 0. 0. 0.33865 0. ] [0. 0. 0. 0. 0. 0.33865]]
mp-11836	ErSbPd	3	-43m	216	70.793563	Full Formula (Er1 Sb1 Pd1) Reduced Formula: ErSbPd abc : 4.643402 4.643402 4.643402 angles: 60.000001 59.999999 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Pd 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Er 0 0 0	#generated using pymatgen data_ErSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64340170 _cell_length_b 4.64340170 _cell_length_c 4.64340169 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbPd _chemical_formula_sum 'Er1 Sb1 Pd1' _cell_volume 70.7935627119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Er Er3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11836', u'point_group': u'-43m', u'volume': 70.79356271190653, u'kpoint_density': 2000, u'formula': u'ErSbPd', u'poscar': u'Er1 Sb1 Pd1\n1.0\n4.021304 0.000000 2.321701\n1.340435 3.791322 2.321701\n0.000000 0.000000 4.643402\nPd Sb Er\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Er\n', u'structure': u"#generated using pymatgen\ndata_ErSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64340170\n_cell_length_b 4.64340170\n_cell_length_c 4.64340169\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPd\n_chemical_formula_sum 'Er1 Sb1 Pd1'\n_cell_volume 70.7935627119\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Er Er3 1 0.000000 0.000000 0.000000 1\n"}	Er1 Sb1 Pd1 1.0 4.021304 0.000000 2.321701 1.340435 3.791322 2.321701 0.000000 0.000000 4.643402 Pd Sb Er 1 1 1 direct 0.250000 0.250000 0.250000 Pd 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Er	0.163571	-0.786294	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.28331333 0. 0. ] [0. 0. 0. 0. 0.28331333 0. ] [0. 0. 0. 0. 0. 0.28331333]]
mp-11869	HfSnPd	3	-43m	216	64.4213	Full Formula (Hf1 Sn1 Pd1) Reduced Formula: HfSnPd abc : 4.499678 4.499678 4.499679 angles: 60.000001 60.000003 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Pd 0.25 0.25 0.25 1 Sn 0.5 0.5 0.5 2 Hf 0 0 0	#generated using pymatgen data_HfSnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49967860 _cell_length_b 4.49967861 _cell_length_c 4.49967861 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnPd _chemical_formula_sum 'Hf1 Sn1 Pd1' _cell_volume 64.4213004653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd1 1 0.250000 0.250000 0.250000 1 Sn Sn2 1 0.500000 0.500000 0.500000 1 Hf Hf3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11869', u'point_group': u'-43m', u'volume': 64.42130046525499, u'kpoint_density': 2000, u'formula': u'HfSnPd', u'poscar': u'Hf1 Sn1 Pd1\n1.0\n3.896836 0.000000 2.249839\n1.298945 3.673972 2.249839\n0.000000 0.000000 4.499679\nPd Sn Hf\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Hf\n', u'structure': u"#generated using pymatgen\ndata_HfSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49967860\n_cell_length_b 4.49967861\n_cell_length_c 4.49967861\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnPd\n_chemical_formula_sum 'Hf1 Sn1 Pd1'\n_cell_volume 64.4213004653\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Hf Hf3 1 0.000000 0.000000 0.000000 1\n"}	Hf1 Sn1 Pd1 1.0 3.896836 0.000000 2.249839 1.298945 3.673972 2.249839 0.000000 0.000000 4.499679 Pd Sn Hf 1 1 1 direct 0.250000 0.250000 0.250000 Pd 0.500000 0.500000 0.500000 Sn 0.000000 0.000000 0.000000 Hf	0.038963	-1.409348	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.06748667 0. 0. ] [0. 0. 0. 0. 0.06748667 0. ] [0. 0. 0. 0. 0. 0.06748667]]
mp-569779	ScSbPd	3	-43m	216	64.818623	Full Formula (Sc1 Sb1 Pd1) Reduced Formula: ScSbPd abc : 4.508910 4.508910 4.508911 angles: 60.000002 60.000003 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Sb 0 0 0 2 Pd 0.25 0.25 0.25	#generated using pymatgen data_ScSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50891037 _cell_length_b 4.50891016 _cell_length_c 4.50891059 _cell_angle_alpha 59.99999677 _cell_angle_beta 59.99999833 _cell_angle_gamma 60.00000161 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbPd _chemical_formula_sum 'Sc1 Sb1 Pd1' _cell_volume 64.8186228211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Pd Pd3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-569779', u'point_group': u'-43m', u'volume': 64.81862282106856, u'kpoint_density': 2000, u'formula': u'ScSbPd', u'poscar': u'Sc1 Sb1 Pd1\n1.0\n3.904831 0.000000 2.254455\n1.301610 3.681510 2.254455\n0.000000 0.000000 4.508911\nSc Sb Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n', u'structure': u"#generated using pymatgen\ndata_ScSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50891037\n_cell_length_b 4.50891016\n_cell_length_c 4.50891059\n_cell_angle_alpha 59.99999677\n_cell_angle_beta 59.99999833\n_cell_angle_gamma 60.00000161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPd\n_chemical_formula_sum 'Sc1 Sb1 Pd1'\n_cell_volume 64.8186228211\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pd Pd3 1 0.250000 0.250000 0.250000 1\n"}	Sc1 Sb1 Pd1 1.0 3.904831 0.000000 2.254455 1.301610 3.681510 2.254455 0.000000 0.000000 4.508911 Sc Sb Pd 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Sb 0.250000 0.250000 0.250000 Pd	0.18297	-0.73762	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.31691333 0. 0. ] [ 0. 0. 0. 0. -0.31691333 0. ] [ 0. 0. 0. 0. 0. -0.31691333]]
mp-10182	LiZnP	3	-43m	216	47.721332	Full Formula (Li1 Zn1 P1) Reduced Formula: LiZnP abc : 4.071388 4.071389 4.071388 angles: 60.000005 60.000004 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.75 0.75 0.75 1 P 0 0 0 2 Zn 0.25 0.25 0.25	#generated using pymatgen data_LiZnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07138826 _cell_length_b 4.07138826 _cell_length_c 4.07138826 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnP _chemical_formula_sum 'Li1 Zn1 P1' _cell_volume 47.7213324634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.750000 0.750000 0.750000 1 P P2 1 0.000000 0.000000 0.000000 1 Zn Zn3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10182', u'point_group': u'-43m', u'volume': 47.721332463377266, u'kpoint_density': 2000, u'formula': u'LiZnP', u'poscar': u'Li1 Zn1 P1\n1.0\n3.525926 0.000000 2.035694\n1.175309 3.324275 2.035694\n0.000000 0.000000 4.071388\nLi P Zn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07138826\n_cell_length_b 4.07138826\n_cell_length_c 4.07138826\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnP\n_chemical_formula_sum 'Li1 Zn1 P1'\n_cell_volume 47.7213324634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.750000 0.750000 0.750000 1\n P P2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.250000 0.250000 0.250000 1\n"}	Li1 Zn1 P1 1.0 3.525926 0.000000 2.035694 1.175309 3.324275 2.035694 0.000000 0.000000 4.071388 Li P Zn 1 1 1 direct 0.750000 0.750000 0.750000 Li 0.000000 0.000000 0.000000 P 0.250000 0.250000 0.250000 Zn	0.398655	-0.399403	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.69049 0. 0. ] [0. 0. 0. 0. 0.69049 0. ] [0. 0. 0. 0. 0. 0.69049]]
mp-570213	LiMgBi	3	-43m	216	80.334501	Full Formula (Li1 Mg1 Bi1) Reduced Formula: LiMgBi abc : 4.843274 4.843274 4.843274 angles: 60.000002 59.999998 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Mg 0.5 0.5 0.5 2 Bi 0.25 0.25 0.25	#generated using pymatgen data_LiMgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84327370 _cell_length_b 4.84327415 _cell_length_c 4.84327414 _cell_angle_alpha 60.00000004 _cell_angle_beta 59.99999703 _cell_angle_gamma 59.99999685 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgBi _chemical_formula_sum 'Li1 Mg1 Bi1' _cell_volume 80.3345007275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Mg Mg2 1 0.500000 0.500000 0.500000 1 Bi Bi3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-570213', u'point_group': u'-43m', u'volume': 80.33450072745758, u'kpoint_density': 2000, u'formula': u'LiMgBi', u'poscar': u'Li1 Mg1 Bi1\n1.0\n4.194398 0.000000 2.421637\n1.398133 3.954517 2.421637\n0.000000 0.000000 4.843274\nLi Mg Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Bi\n', u'structure': u"#generated using pymatgen\ndata_LiMgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84327370\n_cell_length_b 4.84327415\n_cell_length_c 4.84327414\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 59.99999703\n_cell_angle_gamma 59.99999685\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgBi\n_chemical_formula_sum 'Li1 Mg1 Bi1'\n_cell_volume 80.3345007275\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n Bi Bi3 1 0.250000 0.250000 0.250000 1\n"}	Li1 Mg1 Bi1 1.0 4.194398 0.000000 2.421637 1.398133 3.954517 2.421637 0.000000 0.000000 4.843274 Li Mg Bi 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Mg 0.250000 0.250000 0.250000 Bi	0.015918	-1.798112	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.02757 0. 0. ] [0. 0. 0. 0. 0.02757 0. ] [0. 0. 0. 0. 0. 0.02757]]
mp-12558	LiMgAs	3	-43m	216	59.967843	Full Formula (Li1 Mg1 As1) Reduced Formula: LiMgAs abc : 4.393505 4.393506 4.393505 angles: 59.999996 59.999995 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Mg 0.5 0.5 0.5 2 As 0.25 0.25 0.25	#generated using pymatgen data_LiMgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39350516 _cell_length_b 4.39350516 _cell_length_c 4.39350516 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAs _chemical_formula_sum 'Li1 Mg1 As1' _cell_volume 59.9678425179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Mg Mg2 1 0.500000 0.500000 0.500000 1 As As3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-12558', u'point_group': u'-43m', u'volume': 59.967842517920786, u'kpoint_density': 2000, u'formula': u'LiMgAs', u'poscar': u'Li1 Mg1 As1\n1.0\n3.804887 0.000000 2.196753\n1.268296 3.587282 2.196753\n0.000000 0.000000 4.393505\nLi Mg As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_LiMgAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39350516\n_cell_length_b 4.39350516\n_cell_length_c 4.39350516\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgAs\n_chemical_formula_sum 'Li1 Mg1 As1'\n_cell_volume 59.9678425179\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n As As3 1 0.250000 0.250000 0.250000 1\n"}	Li1 Mg1 As1 1.0 3.804887 0.000000 2.196753 1.268296 3.587282 2.196753 0.000000 0.000000 4.393505 Li Mg As 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Mg 0.250000 0.250000 0.250000 As	0.067619	-1.169931	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.11712 0. 0. ] [ 0. 0. 0. 0. -0.11712 0. ] [ 0. 0. 0. 0. 0. -0.11712]]
mp-31455	VSbRu	3	-43m	216	55.213673	Full Formula (V1 Sb1 Ru1) Reduced Formula: VSbRu abc : 4.274191 4.274191 4.274191 angles: 60.000004 60.000006 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 V 0 0 0 1 Ru 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5	#generated using pymatgen data_VSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27419053 _cell_length_b 4.27419054 _cell_length_c 4.27419054 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999994 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSbRu _chemical_formula_sum 'V1 Sb1 Ru1' _cell_volume 55.2136727938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V1 1 0.000000 0.000000 0.000000 1 Ru Ru2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31455', u'point_group': u'-43m', u'volume': 55.213672793780965, u'kpoint_density': 2000, u'formula': u'VSbRu', u'poscar': u'V1 Sb1 Ru1\n1.0\n3.701558 0.000000 2.137095\n1.233853 3.489862 2.137095\n0.000000 0.000000 4.274191\nV Ru Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27419053\n_cell_length_b 4.27419054\n_cell_length_c 4.27419054\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999994\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSbRu\n_chemical_formula_sum 'V1 Sb1 Ru1'\n_cell_volume 55.2136727938\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}	V1 Sb1 Ru1 1.0 3.701558 0.000000 2.137095 1.233853 3.489862 2.137095 0.000000 0.000000 4.274191 V Ru Sb 1 1 1 direct 0.000000 0.000000 0.000000 V 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb	1.238672	0.092956	[1.0, 1.0, 1.0]	[[0. 0. 0. 2.14544333 0. 0. ] [0. 0. 0. 0. 2.14544333 0. ] [0. 0. 0. 0. 0. 2.14544333]]
mp-31451	ZrCoBi	3	-43m	216	60.651247	Full Formula (Zr1 Co1 Bi1) Reduced Formula: ZrCoBi abc : 4.410132 4.410132 4.410132 angles: 60.000001 59.999998 60.000006 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Co 0.25 0.25 0.25 1 Zr 0 0 0 2 Bi 0.5 0.5 0.5	#generated using pymatgen data_ZrCoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41013188 _cell_length_b 4.41013188 _cell_length_c 4.41013188 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoBi _chemical_formula_sum 'Zr1 Co1 Bi1' _cell_volume 60.6512466548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co1 1 0.250000 0.250000 0.250000 1 Zr Zr2 1 0.000000 0.000000 0.000000 1 Bi Bi3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31451', u'point_group': u'-43m', u'volume': 60.65124665476022, u'kpoint_density': 2000, u'formula': u'ZrCoBi', u'poscar': u'Zr1 Co1 Bi1\n1.0\n3.819286 0.000000 2.205066\n1.273095 3.600858 2.205066\n0.000000 0.000000 4.410132\nCo Zr Bi\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Bi\n', u'structure': u"#generated using pymatgen\ndata_ZrCoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41013188\n_cell_length_b 4.41013188\n_cell_length_c 4.41013188\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoBi\n_chemical_formula_sum 'Zr1 Co1 Bi1'\n_cell_volume 60.6512466548\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.250000 0.250000 1\n Zr Zr2 1 0.000000 0.000000 0.000000 1\n Bi Bi3 1 0.500000 0.500000 0.500000 1\n"}	Zr1 Co1 Bi1 1.0 3.819286 0.000000 2.205066 1.273095 3.600858 2.205066 0.000000 0.000000 4.410132 Co Zr Bi 1 1 1 direct 0.250000 0.250000 0.250000 Co 0.000000 0.000000 0.000000 Zr 0.500000 0.500000 0.500000 Bi	0.395647	-0.402692	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.68528 0. 0. ] [ 0. 0. 0. 0. -0.68528 0. ] [ 0. 0. 0. 0. 0. -0.68528]]
mp-31454	TaSbRu	3	-43m	216	59.395593	Full Formula (Ta1 Sb1 Ru1) Reduced Formula: TaSbRu abc : 4.379486 4.379486 4.379485 angles: 59.999999 59.999999 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ru 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Ta 0 0 0	#generated using pymatgen data_TaSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37948530 _cell_length_b 4.37948530 _cell_length_c 4.37948530 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSbRu _chemical_formula_sum 'Ta1 Sb1 Ru1' _cell_volume 59.3955927884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Ta Ta3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31454', u'point_group': u'-43m', u'volume': 59.395592788449356, u'kpoint_density': 2000, u'formula': u'TaSbRu', u'poscar': u'Ta1 Sb1 Ru1\n1.0\n3.792746 0.000000 2.189743\n1.264249 3.575835 2.189743\n0.000000 0.000000 4.379485\nRu Sb Ta\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Ta\n', u'structure': u"#generated using pymatgen\ndata_TaSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37948530\n_cell_length_b 4.37948530\n_cell_length_c 4.37948530\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbRu\n_chemical_formula_sum 'Ta1 Sb1 Ru1'\n_cell_volume 59.3955927884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Ta Ta3 1 0.000000 0.000000 0.000000 1\n"}	Ta1 Sb1 Ru1 1.0 3.792746 0.000000 2.189743 1.264249 3.575835 2.189743 0.000000 0.000000 4.379485 Ru Sb Ta 1 1 1 direct 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Ta	0.670725	-0.173456	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -1.16173 0. 0. ] [ 0. 0. 0. 0. -1.16173 0. ] [ 0. 0. 0. 0. 0. -1.16173]]
mp-16314	TmSbPt	3	-43m	216	70.669429	Full Formula (Tm1 Sb1 Pt1) Reduced Formula: TmSbPt abc : 4.640686 4.640686 4.640686 angles: 59.999999 60.000000 59.999995 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Tm 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_TmSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64068610 _cell_length_b 4.64068610 _cell_length_c 4.64068609 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmSbPt _chemical_formula_sum 'Tm1 Sb1 Pt1' _cell_volume 70.6694287077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Tm Tm2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16314', u'point_group': u'-43m', u'volume': 70.6694287076589, u'kpoint_density': 2000, u'formula': u'TmSbPt', u'poscar': u'Tm1 Sb1 Pt1\n1.0\n4.018952 0.000000 2.320343\n1.339651 3.789104 2.320343\n0.000000 0.000000 4.640686\nSb Tm Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TmSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64068610\n_cell_length_b 4.64068610\n_cell_length_c 4.64068609\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmSbPt\n_chemical_formula_sum 'Tm1 Sb1 Pt1'\n_cell_volume 70.6694287077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Tm Tm2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Tm1 Sb1 Pt1 1.0 4.018952 0.000000 2.320343 1.339651 3.789104 2.320343 0.000000 0.000000 4.640686 Sb Tm Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tm 0.250000 0.250000 0.250000 Pt	0.29222	-0.53429	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.50614 0. 0. ] [0. 0. 0. 0. 0.50614 0. ] [0. 0. 0. 0. 0. 0.50614]]
mp-16327	DySbPt	3	-43m	216	72.375228	Full Formula (Dy1 Sb1 Pt1) Reduced Formula: DySbPt abc : 4.677728 4.677728 4.677728 angles: 60.000001 59.999998 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Dy 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_DySbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67772817 _cell_length_b 4.67772817 _cell_length_c 4.67772817 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySbPt _chemical_formula_sum 'Dy1 Sb1 Pt1' _cell_volume 72.3752279917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Dy Dy2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16327', u'point_group': u'-43m', u'volume': 72.3752279917447, u'kpoint_density': 2000, u'formula': u'DySbPt', u'poscar': u'Dy1 Sb1 Pt1\n1.0\n4.051031 0.000000 2.338864\n1.350344 3.819349 2.338864\n0.000000 0.000000 4.677728\nSb Dy Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_DySbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67772817\n_cell_length_b 4.67772817\n_cell_length_c 4.67772817\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySbPt\n_chemical_formula_sum 'Dy1 Sb1 Pt1'\n_cell_volume 72.3752279917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Dy Dy2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Dy1 Sb1 Pt1 1.0 4.051031 0.000000 2.338864 1.350344 3.819349 2.338864 0.000000 0.000000 4.677728 Sb Dy Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Dy 0.250000 0.250000 0.250000 Pt	0.200779	-0.697282	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.34776 0. 0. ] [ 0. 0. 0. 0. -0.34776 0. ] [ 0. 0. 0. 0. 0. -0.34776]]
mp-16329	ErSbPt	3	-43m	216	71.269541	Full Formula (Er1 Sb1 Pt1) Reduced Formula: ErSbPt abc : 4.653785 4.653786 4.653785 angles: 59.999997 59.999994 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Er 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_ErSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65378504 _cell_length_b 4.65378504 _cell_length_c 4.65378505 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000007 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbPt _chemical_formula_sum 'Er1 Sb1 Pt1' _cell_volume 71.2695409671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Er Er2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16329', u'point_group': u'-43m', u'volume': 71.26954096713627, u'kpoint_density': 2000, u'formula': u'ErSbPt', u'poscar': u'Er1 Sb1 Pt1\n1.0\n4.030296 0.000000 2.326893\n1.343432 3.799800 2.326893\n0.000000 0.000000 4.653785\nSb Er Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ErSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65378504\n_cell_length_b 4.65378504\n_cell_length_c 4.65378505\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPt\n_chemical_formula_sum 'Er1 Sb1 Pt1'\n_cell_volume 71.2695409671\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Er Er2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Er1 Sb1 Pt1 1.0 4.030296 0.000000 2.326893 1.343432 3.799800 2.326893 0.000000 0.000000 4.653785 Sb Er Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Er 0.250000 0.250000 0.250000 Pt	0.203926	-0.690527	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.35321 0. 0. ] [ 0. 0. 0. 0. -0.35321 0. ] [ 0. 0. 0. 0. 0. -0.35321]]
mp-7173	ScSbPt	3	-43m	216	65.312399	Full Formula (Sc1 Sb1 Pt1) Reduced Formula: ScSbPt abc : 4.520330 4.520331 4.520331 angles: 60.000006 60.000002 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Sb 0 0 0 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_ScSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52033073 _cell_length_b 4.52033073 _cell_length_c 4.52033073 _cell_angle_alpha 60.00000008 _cell_angle_beta 60.00000008 _cell_angle_gamma 60.00000009 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbPt _chemical_formula_sum 'Sc1 Sb1 Pt1' _cell_volume 65.3123990524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7173', u'point_group': u'-43m', u'volume': 65.31239905238792, u'kpoint_density': 2000, u'formula': u'ScSbPt', u'poscar': u'Sc1 Sb1 Pt1\n1.0\n3.914721 0.000000 2.260165\n1.304907 3.690835 2.260165\n0.000000 0.000000 4.520331\nSc Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ScSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52033073\n_cell_length_b 4.52033073\n_cell_length_c 4.52033073\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000008\n_cell_angle_gamma 60.00000009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPt\n_chemical_formula_sum 'Sc1 Sb1 Pt1'\n_cell_volume 65.3123990524\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Sc1 Sb1 Pt1 1.0 3.914721 0.000000 2.260165 1.304907 3.690835 2.260165 0.000000 0.000000 4.520331 Sc Sb Pt 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Sb 0.250000 0.250000 0.250000 Pt	0.15895	-0.798739	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.27531 0. 0. ] [ 0. 0. 0. 0. -0.27531 0. ] [ 0. 0. 0. 0. 0. -0.27531]]
mp-567636	VFeSb	3	-43m	216	48.507613	Full Formula (V1 Fe1 Sb1) Reduced Formula: VFeSb abc : 4.093627 4.093628 4.093627 angles: 59.999997 59.999994 60.000003 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 V 0 0 0 1 Fe 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5	#generated using pymatgen data_VFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09362726 _cell_length_b 4.09362728 _cell_length_c 4.09362702 _cell_angle_alpha 60.00000211 _cell_angle_beta 60.00000194 _cell_angle_gamma 60.00000613 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSb _chemical_formula_sum 'V1 Fe1 Sb1' _cell_volume 48.5076125789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V1 1 0.000000 0.000000 0.000000 1 Fe Fe2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567636', u'point_group': u'-43m', u'volume': 48.50761257892213, u'kpoint_density': 2000, u'formula': u'VFeSb', u'poscar': u'V1 Fe1 Sb1\n1.0\n3.545185 0.000000 2.046814\n1.181728 3.342433 2.046814\n0.000000 0.000000 4.093627\nV Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09362726\n_cell_length_b 4.09362728\n_cell_length_c 4.09362702\n_cell_angle_alpha 60.00000211\n_cell_angle_beta 60.00000194\n_cell_angle_gamma 60.00000613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeSb\n_chemical_formula_sum 'V1 Fe1 Sb1'\n_cell_volume 48.5076125789\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Fe Fe2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}	V1 Fe1 Sb1 1.0 3.545185 0.000000 2.046814 1.181728 3.342433 2.046814 0.000000 0.000000 4.093627 V Fe Sb 1 1 1 direct 0.000000 0.000000 0.000000 V 0.250000 0.250000 0.250000 Fe 0.500000 0.500000 0.500000 Sb	2.125692	0.3275	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -3.68180667 0. 0. ] [ 0. 0. 0. 0. -3.68180667 0. ] [ 0. 0. 0. 0. 0. -3.68180667]]
mp-16376	HoSbPt	3	-43m	216	71.75444	Full Formula (Ho1 Sb1 Pt1) Reduced Formula: HoSbPt abc : 4.664316 4.664316 4.664316 angles: 60.000000 59.999999 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Ho 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_HoSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66431556 _cell_length_b 4.66431556 _cell_length_c 4.66431557 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSbPt _chemical_formula_sum 'Ho1 Sb1 Pt1' _cell_volume 71.7544396817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Ho Ho2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16376', u'point_group': u'-43m', u'volume': 71.75443968167924, u'kpoint_density': 2000, u'formula': u'HoSbPt', u'poscar': u'Ho1 Sb1 Pt1\n1.0\n4.039416 0.000000 2.332158\n1.346472 3.808398 2.332158\n0.000000 0.000000 4.664316\nSb Ho Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_HoSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66431556\n_cell_length_b 4.66431556\n_cell_length_c 4.66431557\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbPt\n_chemical_formula_sum 'Ho1 Sb1 Pt1'\n_cell_volume 71.7544396817\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Ho Ho2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Ho1 Sb1 Pt1 1.0 4.039416 0.000000 2.332158 1.346472 3.808398 2.332158 0.000000 0.000000 4.664316 Sb Ho Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Ho 0.250000 0.250000 0.250000 Pt	0.199215	-0.700678	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.34505 0. 0. ] [ 0. 0. 0. 0. -0.34505 0. ] [ 0. 0. 0. 0. 0. -0.34505]]
mp-567422	GdNiBi	3	-43m	216	69.639015	Full Formula (Gd1 Ni1 Bi1) Reduced Formula: GdNiBi abc : 4.618021 4.618021 4.618020 angles: 60.000004 60.000008 60.000001 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Gd 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Bi 0 0 0	#generated using pymatgen data_GdNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61802086 _cell_length_b 4.61802057 _cell_length_c 4.61802041 _cell_angle_alpha 60.00000110 _cell_angle_beta 60.00000317 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNiBi _chemical_formula_sum 'Gd1 Ni1 Bi1' _cell_volume 69.6390147559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Bi Bi3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567422', u'point_group': u'-43m', u'volume': 69.6390147558872, u'kpoint_density': 2000, u'formula': u'GdNiBi', u'poscar': u'Gd1 Ni1 Bi1\n1.0\n3.999324 0.000000 2.309010\n1.333108 3.770598 2.309010\n0.000000 0.000000 4.618020\nGd Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_GdNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61802086\n_cell_length_b 4.61802057\n_cell_length_c 4.61802041\n_cell_angle_alpha 60.00000110\n_cell_angle_beta 60.00000317\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNiBi\n_chemical_formula_sum 'Gd1 Ni1 Bi1'\n_cell_volume 69.6390147559\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}	Gd1 Ni1 Bi1 1.0 3.999324 0.000000 2.309010 1.333108 3.770598 2.309010 0.000000 0.000000 4.618020 Gd Ni Bi 1 1 1 direct 0.500000 0.500000 0.500000 Gd 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Bi	0.091743	-1.037427	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.15890333 0. 0. ] [0. 0. 0. 0. 0.15890333 0. ] [0. 0. 0. 0. 0. 0.15890333]]
mp-568269	TmNiBi	3	-43m	216	66.360148	Full Formula (Tm1 Ni1 Bi1) Reduced Formula: TmNiBi abc : 4.544375 4.544374 4.544374 angles: 60.000001 60.000004 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Tm 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Bi 0 0 0	#generated using pymatgen data_TmNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54437445 _cell_length_b 4.54437470 _cell_length_c 4.54437417 _cell_angle_alpha 60.00000378 _cell_angle_beta 60.00000199 _cell_angle_gamma 59.99999887 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmNiBi _chemical_formula_sum 'Tm1 Ni1 Bi1' _cell_volume 66.3601475604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Bi Bi3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-568269', u'point_group': u'-43m', u'volume': 66.36014756036495, u'kpoint_density': 2000, u'formula': u'TmNiBi', u'poscar': u'Tm1 Ni1 Bi1\n1.0\n3.935544 0.000000 2.272187\n1.311848 3.710466 2.272187\n0.000000 0.000000 4.544374\nTm Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_TmNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54437445\n_cell_length_b 4.54437470\n_cell_length_c 4.54437417\n_cell_angle_alpha 60.00000378\n_cell_angle_beta 60.00000199\n_cell_angle_gamma 59.99999887\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiBi\n_chemical_formula_sum 'Tm1 Ni1 Bi1'\n_cell_volume 66.3601475604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}	Tm1 Ni1 Bi1 1.0 3.935544 0.000000 2.272187 1.311848 3.710466 2.272187 0.000000 0.000000 4.544374 Tm Ni Bi 1 1 1 direct 0.500000 0.500000 0.500000 Tm 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Bi	0.166302	-0.779103	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.28804333 0. 0. ] [0. 0. 0. 0. 0.28804333 0. ] [0. 0. 0. 0. 0. 0.28804333]]
mp-11390	LiGaSi	3	-43m	216	50.997614	Full Formula (Li1 Ga1 Si1) Reduced Formula: LiGaSi abc : 4.162507 4.162507 4.162507 angles: 60.000007 60.000007 60.000009 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Si 0.5 0.5 0.5 2 Ga 0.25 0.25 0.25	#generated using pymatgen data_LiGaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16250676 _cell_length_b 4.16250676 _cell_length_c 4.16250676 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaSi _chemical_formula_sum 'Li1 Ga1 Si1' _cell_volume 50.9976140897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Si Si2 1 0.500000 0.500000 0.500000 1 Ga Ga3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11390', u'point_group': u'-43m', u'volume': 50.997614089729936, u'kpoint_density': 2000, u'formula': u'LiGaSi', u'poscar': u'Li1 Ga1 Si1\n1.0\n3.604837 0.000000 2.081253\n1.201612 3.398673 2.081253\n0.000000 0.000000 4.162507\nLi Si Ga\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ga\n', u'structure': u"#generated using pymatgen\ndata_LiGaSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16250676\n_cell_length_b 4.16250676\n_cell_length_c 4.16250676\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSi\n_chemical_formula_sum 'Li1 Ga1 Si1'\n_cell_volume 50.9976140897\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.500000 0.500000 0.500000 1\n Ga Ga3 1 0.250000 0.250000 0.250000 1\n"}	Li1 Ga1 Si1 1.0 3.604837 0.000000 2.081253 1.201612 3.398673 2.081253 0.000000 0.000000 4.162507 Li Si Ga 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Si 0.250000 0.250000 0.250000 Ga	0.063584	-1.196652	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.11013 0. 0. ] [ 0. 0. 0. 0. -0.11013 0. ] [ 0. 0. 0. 0. 0. -0.11013]]
mp-11520	YNiSb	3	-43m	216	64.422465	Full Formula (Y1 Ni1 Sb1) Reduced Formula: YNiSb abc : 4.499705 4.499705 4.499706 angles: 59.999996 59.999996 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Y 0.5 0.5 0.5 2 Sb 0 0 0	#generated using pymatgen data_YNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49970572 _cell_length_b 4.49970571 _cell_length_c 4.49970571 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999998 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiSb _chemical_formula_sum 'Y1 Ni1 Sb1' _cell_volume 64.4224646622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Y Y2 1 0.500000 0.500000 0.500000 1 Sb Sb3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11520', u'point_group': u'-43m', u'volume': 64.42246466223851, u'kpoint_density': 2000, u'formula': u'YNiSb', u'poscar': u'Y1 Ni1 Sb1\n1.0\n3.896859 0.000000 2.249853\n1.298953 3.673994 2.249853\n0.000000 0.000000 4.499706\nNi Y Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_YNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49970572\n_cell_length_b 4.49970571\n_cell_length_c 4.49970571\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiSb\n_chemical_formula_sum 'Y1 Ni1 Sb1'\n_cell_volume 64.4224646622\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Y Y2 1 0.500000 0.500000 0.500000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}	Y1 Ni1 Sb1 1.0 3.896859 0.000000 2.249853 1.298953 3.673994 2.249853 0.000000 0.000000 4.499706 Ni Y Sb 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.500000 0.500000 0.500000 Y 0.000000 0.000000 0.000000 Sb	0.232449	-0.633672	[1.0, 1.0, 1.0]	[[ 0. 0. 0. -0.40261333 0. 0. ] [ 0. 0. 0. 0. -0.40261333 0. ] [ 0. 0. 0. 0. 0. -0.40261333]]
mp-30847	TiSnPt	3	-43m	216	60.504118	Full Formula (Ti1 Sn1 Pt1) Reduced Formula: TiSnPt abc : 4.406562 4.406563 4.406563 angles: 60.000008 60.000002 60.000007 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ti 0 0 0 1 Sn 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25	#generated using pymatgen data_TiSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40656294 _cell_length_b 4.40656294 _cell_length_c 4.40656294 _cell_angle_alpha 59.99999997 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnPt _chemical_formula_sum 'Ti1 Sn1 Pt1' _cell_volume 60.5041180354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti1 1 0.000000 0.000000 0.000000 1 Sn Sn2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30847', u'point_group': u'-43m', u'volume': 60.50411803536023, u'kpoint_density': 2000, u'formula': u'TiSnPt', u'poscar': u'Ti1 Sn1 Pt1\n1.0\n3.816195 0.000000 2.203281\n1.272065 3.597944 2.203281\n0.000000 0.000000 4.406563\nTi Sn Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TiSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40656294\n_cell_length_b 4.40656294\n_cell_length_c 4.40656294\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnPt\n_chemical_formula_sum 'Ti1 Sn1 Pt1'\n_cell_volume 60.5041180354\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}	Ti1 Sn1 Pt1 1.0 3.816195 0.000000 2.203281 1.272065 3.597944 2.203281 0.000000 0.000000 4.406563 Ti Sn Pt 1 1 1 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.500000 Sn 0.250000 0.250000 0.250000 Pt	0.092503	-1.033844	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.16022 0. 0. ] [0. 0. 0. 0. 0.16022 0. ] [0. 0. 0. 0. 0. 0.16022]]
mp-19886	ThSnPt	3	-43m	216	79.311171	Full Formula (Th1 Sn1 Pt1) Reduced Formula: ThSnPt abc : 4.822620 4.822620 4.822621 angles: 60.000002 60.000003 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sn 0.5 0.5 0.5 1 Pt 0.25 0.25 0.25 2 Th 0 0 0	#generated using pymatgen data_ThSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82262085 _cell_length_b 4.82262084 _cell_length_c 4.82262085 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000004 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSnPt _chemical_formula_sum 'Th1 Sn1 Pt1' _cell_volume 79.3111706147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn1 1 0.500000 0.500000 0.500000 1 Pt Pt2 1 0.250000 0.250000 0.250000 1 Th Th3 1 0.000000 0.000000 0.000000 1	{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-19886', u'point_group': u'-43m', u'volume': 79.31117061467606, u'kpoint_density': 2000, u'formula': u'ThSnPt', u'poscar': u'Th1 Sn1 Pt1\n1.0\n4.176512 0.000000 2.411310\n1.392171 3.937653 2.411310\n0.000000 0.000000 4.822621\nSn Pt Th\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82262085\n_cell_length_b 4.82262084\n_cell_length_c 4.82262085\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSnPt\n_chemical_formula_sum 'Th1 Sn1 Pt1'\n_cell_volume 79.3111706147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.500000 0.500000 0.500000 1\n Pt Pt2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}	Th1 Sn1 Pt1 1.0 4.176512 0.000000 2.411310 1.392171 3.937653 2.411310 0.000000 0.000000 4.822621 Sn Pt Th 1 1 1 direct 0.500000 0.500000 0.500000 Sn 0.250000 0.250000 0.250000 Pt 0.000000 0.000000 0.000000 Th	0.282732	-0.548625	[1.0, 1.0, 1.0]	[[0. 0. 0. 0.48970667 0. 0. ] [0. 0. 0. 0. 0.48970667 0. ] [0. 0. 0. 0. 0. 0.48970667]]

mp-22925

AgI

2

-43m

216

73.219583

Full Formula (Ag1 I1) Reduced Formula: AgI abc : 4.695848 4.695848 4.695849 angles: 60.000002 60.000002 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Ag 0 0 0 1 I 0.25 0.25 0.25

#generated using pymatgen data_AgI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69584858 _cell_length_b 4.69584857 _cell_length_c 4.69584857 _cell_angle_alpha 59.99999994 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgI _chemical_formula_sum 'Ag1 I1' _cell_volume 73.2195833241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag1 1 0.000000 0.000000 0.000000 1 I I2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22925', u'point_group': u'-43m', u'volume': 73.21958332409856, u'kpoint_density': 2000, u'formula': u'AgI', u'poscar': u'Ag1 I1\n1.0\n4.066724 0.000000 2.347924\n1.355575 3.834144 2.347924\n0.000000 0.000000 4.695849\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 I\n', u'structure': u"#generated using pymatgen\ndata_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69584858\n_cell_length_b 4.69584857\n_cell_length_c 4.69584857\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag1 I1'\n_cell_volume 73.2195833241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n I I2 1 0.250000 0.250000 0.250000 1\n"}

Ag1 I1 1.0 4.066724 0.000000 2.347924 1.355575 3.834144 2.347924 0.000000 0.000000 4.695849 Ag I 1 1 direct 0.000000 0.000000 0.000000 Ag 0.250000 0.250000 0.250000 I

0.091464

-1.03875

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.15842 0. 0. ] [ 0. 0. 0. 0. -0.15842 0. ] [ 0. 0. 0. 0. 0. -0.15842]]

mp-406

CdTe

2

-43m

216

72.827208

Full Formula (Cd1 Te1) Reduced Formula: CdTe abc : 4.687446 4.687445 4.687445 angles: 59.999996 59.999998 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cd 0 0 0 1 Te 0.25 0.25 0.25

#generated using pymatgen data_CdTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68744537 _cell_length_b 4.68744537 _cell_length_c 4.68744537 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000008 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdTe _chemical_formula_sum 'Cd1 Te1' _cell_volume 72.8272079484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-406', u'point_group': u'-43m', u'volume': 72.82720794844357, u'kpoint_density': 2000, u'formula': u'CdTe', u'poscar': u'Cd1 Te1\n1.0\n4.059447 0.000000 2.343723\n1.353149 3.827283 2.343723\n0.000000 0.000000 4.687445\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68744537\n_cell_length_b 4.68744537\n_cell_length_c 4.68744537\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 72.8272079484\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}

Cd1 Te1 1.0 4.059447 0.000000 2.343723 1.353149 3.827283 2.343723 0.000000 0.000000 4.687445 Cd Te 1 1 direct 0.000000 0.000000 0.000000 Cd 0.250000 0.250000 0.250000 Te

0.004848

-2.314437

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.00839667 0. 0. ] [0. 0. 0. 0. 0.00839667 0. ] [0. 0. 0. 0. 0. 0.00839667]]

mp-1639

BN

2

-43m

216

11.917209

Full Formula (B1 N1) Reduced Formula: BN abc : 2.563873 2.563874 2.563873 angles: 59.999994 59.999989 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0 0 0 1 N 0.25 0.25 0.25

#generated using pymatgen data_BN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56387308 _cell_length_b 2.56387309 _cell_length_c 2.56387308 _cell_angle_alpha 60.00000008 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BN _chemical_formula_sum 'B1 N1' _cell_volume 11.9172094079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.000000 0.000000 0.000000 1 N N2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1639', u'point_group': u'-43m', u'volume': 11.917209407887151, u'kpoint_density': 2000, u'formula': u'BN', u'poscar': u'B1 N1\n1.0\n2.220379 0.000000 1.281937\n0.740126 2.093394 1.281937\n0.000000 0.000000 2.563873\nB N\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 N\n', u'structure': u"#generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.56387308\n_cell_length_b 2.56387309\n_cell_length_c 2.56387308\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B1 N1'\n_cell_volume 11.9172094079\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n N N2 1 0.250000 0.250000 0.250000 1\n"}

B1 N1 1.0 2.220379 0.000000 1.281937 0.740126 2.093394 1.281937 0.000000 0.000000 2.563873 B N 1 1 direct 0.000000 0.000000 0.000000 B 0.250000 0.250000 0.250000 N

0.517745

-0.285884

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.89676 0. 0. ] [0. 0. 0. 0. 0.89676 0. ] [0. 0. 0. 0. 0. 0.89676]]

mp-10695

ZnS

2

-43m

216

40.475675

Full Formula (Zn1 S1) Reduced Formula: ZnS abc : 3.853923 3.853923 3.853923 angles: 60.000007 60.000005 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 S 0.25 0.25 0.25 1 Zn 0 0 0

#generated using pymatgen data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85392300 _cell_length_b 3.85392300 _cell_length_c 3.85392300 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn1 S1' _cell_volume 40.4756751405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S1 1 0.250000 0.250000 0.250000 1 Zn Zn2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10695', u'point_group': u'-43m', u'volume': 40.475675140540325, u'kpoint_density': 2000, u'formula': u'ZnS', u'poscar': u'Zn1 S1\n1.0\n3.337595 0.000000 1.926961\n1.112532 3.146715 1.926961\n0.000000 0.000000 3.853923\nS Zn\n1 1\ndirect\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Zn\n', u'structure': u"#generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85392300\n_cell_length_b 3.85392300\n_cell_length_c 3.85392300\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn1 S1'\n_cell_volume 40.4756751405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.000000 0.000000 0.000000 1\n"}

Zn1 S1 1.0 3.337595 0.000000 1.926961 1.112532 3.146715 1.926961 0.000000 0.000000 3.853923 S Zn 1 1 direct 0.250000 0.250000 0.250000 S 0.000000 0.000000 0.000000 Zn

0.030692

-1.512975

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.05316 0. 0. ] [0. 0. 0. 0. 0.05316 0. ] [0. 0. 0. 0. 0. 0.05316]]

mp-2176

ZnTe

2

-43m

216

59.145615

Full Formula (Zn1 Te1) Reduced Formula: ZnTe abc : 4.373332 4.373332 4.373333 angles: 60.000002 60.000003 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 Te 0.25 0.25 0.25

#generated using pymatgen data_ZnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37333270 _cell_length_b 4.37333270 _cell_length_c 4.37333270 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000002 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTe _chemical_formula_sum 'Zn1 Te1' _cell_volume 59.1456154302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2176', u'point_group': u'-43m', u'volume': 59.14561543024554, u'kpoint_density': 2000, u'formula': u'ZnTe', u'poscar': u'Zn1 Te1\n1.0\n3.787417 0.000000 2.186666\n1.262472 3.570811 2.186666\n0.000000 0.000000 4.373333\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37333270\n_cell_length_b 4.37333270\n_cell_length_c 4.37333270\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn1 Te1'\n_cell_volume 59.1456154302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}

Zn1 Te1 1.0 3.787417 0.000000 2.186666 1.262472 3.570811 2.186666 0.000000 0.000000 4.373333 Zn Te 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 Te

0.068884

-1.161882

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.11931 0. 0. ] [0. 0. 0. 0. 0.11931 0. ] [0. 0. 0. 0. 0. 0.11931]]

mp-1986

ZnO

2

-43m

216

24.818433

Full Formula (Zn1 O1) Reduced Formula: ZnO abc : 3.274135 3.274134 3.274134 angles: 59.999998 60.000007 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 O 0.25 0.25 0.25

#generated using pymatgen data_ZnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27413428 _cell_length_b 3.27413374 _cell_length_c 3.27413388 _cell_angle_alpha 59.99999861 _cell_angle_beta 60.00000406 _cell_angle_gamma 60.00000360 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnO _chemical_formula_sum 'Zn1 O1' _cell_volume 24.8184331164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 O O2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1986', u'point_group': u'-43m', u'volume': 24.81843311643088, u'kpoint_density': 2000, u'formula': u'ZnO', u'poscar': u'Zn1 O1\n1.0\n2.835484 -0.000000 1.637067\n0.945161 2.673319 1.637067\n0.000000 0.000000 3.274134\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27413428\n_cell_length_b 3.27413374\n_cell_length_c 3.27413388\n_cell_angle_alpha 59.99999861\n_cell_angle_beta 60.00000406\n_cell_angle_gamma 60.00000360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn1 O1'\n_cell_volume 24.8184331164\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}

Zn1 O1 1.0 2.835484 -0.000000 1.637067 0.945161 2.673319 1.637067 0.000000 0.000000 3.274134 Zn O 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 O

0.378684

-0.421723

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.6559 0. 0. ] [ 0. 0. 0. 0. -0.6559 0. ] [ 0. 0. 0. 0. 0. -0.6559]]

mp-1190

ZnSe

2

-43m

216

47.337645

Full Formula (Zn1 Se1) Reduced Formula: ZnSe abc : 4.060448 4.060447 4.060447 angles: 59.999993 59.999999 59.999998 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 Se 0.25 0.25 0.25

#generated using pymatgen data_ZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06044734 _cell_length_b 4.06044735 _cell_length_c 4.06044735 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000010 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSe _chemical_formula_sum 'Zn1 Se1' _cell_volume 47.3376454287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1190', u'point_group': u'-43m', u'volume': 47.337645428691815, u'kpoint_density': 2000, u'formula': u'ZnSe', u'poscar': u'Zn1 Se1\n1.0\n3.516451 0.000000 2.030224\n1.172150 3.315341 2.030224\n0.000000 0.000000 4.060447\nZn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06044734\n_cell_length_b 4.06044735\n_cell_length_c 4.06044735\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000010\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn1 Se1'\n_cell_volume 47.3376454287\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}

Zn1 Se1 1.0 3.516451 0.000000 2.030224 1.172150 3.315341 2.030224 0.000000 0.000000 4.060447 Zn Se 1 1 direct 0.000000 0.000000 0.000000 Zn 0.250000 0.250000 0.250000 Se

0.032961

-1.482

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.05709 0. 0. ] [ 0. 0. 0. 0. -0.05709 0. ] [ 0. 0. 0. 0. 0. -0.05709]]

mp-1778

BeO

2

-43m

216

13.980548

Full Formula (Be1 O1) Reduced Formula: BeO abc : 2.704040 2.704040 2.704040 angles: 59.999995 59.999996 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 O 0.25 0.25 0.25

#generated using pymatgen data_BeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70403971 _cell_length_b 2.70403971 _cell_length_c 2.70403971 _cell_angle_alpha 60.00000012 _cell_angle_beta 60.00000007 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeO _chemical_formula_sum 'Be1 O1' _cell_volume 13.9805480869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 O O2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1778', u'point_group': u'-43m', u'volume': 13.980548086949062, u'kpoint_density': 2000, u'formula': u'BeO', u'poscar': u'Be1 O1\n1.0\n2.341767 0.000000 1.352020\n0.780589 2.207839 1.352020\n0.000000 0.000000 2.704040\nBe O\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70403971\n_cell_length_b 2.70403971\n_cell_length_c 2.70403971\n_cell_angle_alpha 60.00000012\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeO\n_chemical_formula_sum 'Be1 O1'\n_cell_volume 13.9805480869\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}

Be1 O1 1.0 2.341767 0.000000 1.352020 0.780589 2.207839 1.352020 0.000000 0.000000 2.704040 Be O 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 O

0.06908

-1.160648

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.11965 0. 0. ] [0. 0. 0. 0. 0.11965 0. ] [0. 0. 0. 0. 0. 0.11965]]

mp-830

GaN

2

-43m

216

23.480476

Full Formula (Ga1 N1) Reduced Formula: GaN abc : 3.214208 3.214208 3.214208 angles: 60.000002 60.000002 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 N 0.25 0.25 0.25 1 Ga 0 0 0

#generated using pymatgen data_GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21420792 _cell_length_b 3.21420791 _cell_length_c 3.21420792 _cell_angle_alpha 59.99999993 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN _chemical_formula_sum 'Ga1 N1' _cell_volume 23.4804762501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N1 1 0.250000 0.250000 0.250000 1 Ga Ga2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-830', u'point_group': u'-43m', u'volume': 23.48047625009842, u'kpoint_density': 2000, u'formula': u'GaN', u'poscar': u'Ga1 N1\n1.0\n2.783586 0.000000 1.607104\n0.927862 2.624390 1.607104\n0.000000 0.000000 3.214208\nN Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 N\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21420792\n_cell_length_b 3.21420791\n_cell_length_c 3.21420792\n_cell_angle_alpha 59.99999993\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaN\n_chemical_formula_sum 'Ga1 N1'\n_cell_volume 23.4804762501\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\n"}

Ga1 N1 1.0 2.783586 0.000000 1.607104 0.927862 2.624390 1.607104 0.000000 0.000000 3.214208 N Ga 1 1 direct 0.250000 0.250000 0.250000 N 0.000000 0.000000 0.000000 Ga

0.074259

-1.129251

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.12862 0. 0. ] [0. 0. 0. 0. 0.12862 0. ] [0. 0. 0. 0. 0. 0.12862]]

mp-22895

CuI

2

-43m

216

54.931338

Full Formula (Cu1 I1) Reduced Formula: CuI abc : 4.226059 4.308956 4.308955 angles: 60.000000 59.348969 59.348977 Sites (2) # SP a b c --- ---- -------- -------- -------- 0 Cu 0.839338 0.720221 0.720221 1 I 0.075662 0.974779 0.974779

#generated using pymatgen data_CuI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22605871 _cell_length_b 4.30895585 _cell_length_c 4.30895549 _cell_angle_alpha 60.00000283 _cell_angle_beta 59.34897101 _cell_angle_gamma 59.34897413 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuI _chemical_formula_sum 'Cu1 I1' _cell_volume 54.93133766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu1 1 0.839338 0.720221 0.720221 1 I I2 1 0.075662 0.974779 0.974779 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22895', u'point_group': u'-43m', u'volume': 54.93133765997505, u'kpoint_density': 2000, u'formula': u'CuI', u'poscar': u'Cu1 I1\n1.0\n3.635470 0.034010 2.154478\n1.243888 3.518248 2.154478\n0.000000 0.000000 4.308955\nCu I\n1 1\ndirect\n0.839338 0.720221 0.720221 Cu\n0.075662 0.974779 0.974779 I\n', u'structure': u"#generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22605871\n_cell_length_b 4.30895585\n_cell_length_c 4.30895549\n_cell_angle_alpha 60.00000283\n_cell_angle_beta 59.34897101\n_cell_angle_gamma 59.34897413\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu1 I1'\n_cell_volume 54.93133766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.839338 0.720221 0.720221 1\n I I2 1 0.075662 0.974779 0.974779 1\n"}

Cu1 I1 1.0 3.635470 0.034010 2.154478 1.243888 3.518248 2.154478 0.000000 0.000000 4.308955 Cu I 1 1 direct 0.839338 0.720221 0.720221 Cu 0.075662 0.974779 0.974779 I

0.078345

-1.105989

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.13569667 0. 0. ] [ 0. 0. 0. 0. -0.13569667 0. ] [ 0. 0. 0. 0. 0. -0.13569667]]

mp-1479

BP

2

-43m

216

23.499694

Full Formula (B1 P1) Reduced Formula: BP abc : 3.215085 3.215085 3.215085 angles: 60.000008 60.000005 60.000006 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0 0 0 1 P 0.25 0.25 0.25

#generated using pymatgen data_BP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21508456 _cell_length_b 3.21508456 _cell_length_c 3.21508456 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP _chemical_formula_sum 'B1 P1' _cell_volume 23.499693655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.000000 0.000000 0.000000 1 P P2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1479', u'point_group': u'-43m', u'volume': 23.499693654973573, u'kpoint_density': 2000, u'formula': u'BP', u'poscar': u'B1 P1\n1.0\n2.784345 0.000000 1.607542\n0.928115 2.625106 1.607542\n0.000000 0.000000 3.215085\nB P\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21508456\n_cell_length_b 3.21508456\n_cell_length_c 3.21508456\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B1 P1'\n_cell_volume 23.499693655\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}

B1 P1 1.0 2.784345 0.000000 1.607542 0.928115 2.625106 1.607542 0.000000 0.000000 3.215085 B P 1 1 direct 0.000000 0.000000 0.000000 B 0.250000 0.250000 0.250000 P

0.012228

-1.912645

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.02118 0. 0. ] [ 0. 0. 0. 0. -0.02118 0. ] [ 0. 0. 0. 0. 0. -0.02118]]

mp-24864

CoO

2

-43m

216

24.81667

Full Formula (Co1 O1) Reduced Formula: CoO abc : 3.274056 3.274057 3.274057 angles: 60.000005 60.000003 59.999998 Sites (2) # SP a b c --- ---- ---- -------- -------- 0 O 0.25 0.250001 0.250001 1 Co 0 0 0

#generated using pymatgen data_CoO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27405651 _cell_length_b 3.27405650 _cell_length_c 3.27405651 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000007 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO _chemical_formula_sum 'Co1 O1' _cell_volume 24.81667048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O1 1 0.250000 0.250001 0.250001 1 Co Co2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-24864', u'point_group': u'-43m', u'volume': 24.81667047999726, u'kpoint_density': 2000, u'formula': u'CoO', u'poscar': u'Co1 O1\n1.0\n2.835416 0.000000 1.637028\n0.945139 2.673256 1.637028\n0.000000 0.000000 3.274057\nO Co\n1 1\ndirect\n0.250000 0.250001 0.250001 O\n0.000000 0.000000 0.000000 Co\n', u'structure': u"#generated using pymatgen\ndata_CoO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27405651\n_cell_length_b 3.27405650\n_cell_length_c 3.27405651\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoO\n_chemical_formula_sum 'Co1 O1'\n_cell_volume 24.81667048\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.250000 0.250001 0.250001 1\n Co Co2 1 0.000000 0.000000 0.000000 1\n"}

Co1 O1 1.0 2.835416 0.000000 1.637028 0.945139 2.673256 1.637028 0.000000 0.000000 3.274057 O Co 1 1 direct 0.250000 0.250001 0.250001 O 0.000000 0.000000 0.000000 Co

0.19127

-0.718353

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.33129 0. 0. ] [0. 0. 0. 0. 0.33129 0. ] [0. 0. 0. 0. 0. 0.33129]]

mp-13032

MgS

2

-43m

216

46.252736

Full Formula (Mg1 S1) Reduced Formula: MgS abc : 4.029188 4.029188 4.029187 angles: 59.999998 59.999999 60.000003 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 S 0.25 0.25 0.25

#generated using pymatgen data_MgS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02918746 _cell_length_b 4.02918746 _cell_length_c 4.02918747 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000007 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgS _chemical_formula_sum 'Mg1 S1' _cell_volume 46.2527357237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 S S2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13032', u'point_group': u'-43m', u'volume': 46.25273572369471, u'kpoint_density': 2000, u'formula': u'MgS', u'poscar': u'Mg1 S1\n1.0\n3.489379 0.000000 2.014594\n1.163126 3.289818 2.014594\n0.000000 0.000000 4.029187\nMg S\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_MgS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02918746\n_cell_length_b 4.02918746\n_cell_length_c 4.02918747\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgS\n_chemical_formula_sum 'Mg1 S1'\n_cell_volume 46.2527357237\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}

Mg1 S1 1.0 3.489379 0.000000 2.014594 1.163126 3.289818 2.014594 0.000000 0.000000 4.029187 Mg S 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 S

0.193647

-0.712989

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.33540667 0. 0. ] [0. 0. 0. 0. 0.33540667 0. ] [0. 0. 0. 0. 0. 0.33540667]]

mp-13031

MgSe

2

-43m

216

54.013827

Full Formula (Mg1 Se1) Reduced Formula: MgSe abc : 4.243002 4.243002 4.243003 angles: 60.000002 60.000003 60.000005 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 Se 0.25 0.25 0.25

#generated using pymatgen data_MgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24300276 _cell_length_b 4.24300276 _cell_length_c 4.24300276 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000006 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSe _chemical_formula_sum 'Mg1 Se1' _cell_volume 54.0138265644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13031', u'point_group': u'-43m', u'volume': 54.013826564376785, u'kpoint_density': 2000, u'formula': u'MgSe', u'poscar': u'Mg1 Se1\n1.0\n3.674548 0.000000 2.121501\n1.224849 3.464397 2.121501\n0.000000 0.000000 4.243003\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_MgSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24300276\n_cell_length_b 4.24300276\n_cell_length_c 4.24300276\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSe\n_chemical_formula_sum 'Mg1 Se1'\n_cell_volume 54.0138265644\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}

Mg1 Se1 1.0 3.674548 0.000000 2.121501 1.224849 3.464397 2.121501 0.000000 0.000000 4.243003 Mg Se 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 Se

0.141287

-0.849898

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.24471667 0. 0. ] [ 0. 0. 0. 0. -0.24471667 0. ] [ 0. 0. 0. 0. 0. -0.24471667]]

mp-2469

CdS

2

-43m

216

52.418233

Full Formula (Cd1 S1) Reduced Formula: CdS abc : 4.200804 4.200804 4.200804 angles: 60.000000 60.000000 59.999996 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 S 0.25 0.25 0.25 1 Cd 0 0 0

#generated using pymatgen data_CdS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20080438 _cell_length_b 4.20080438 _cell_length_c 4.20080438 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdS _chemical_formula_sum 'Cd1 S1' _cell_volume 52.4182328986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S1 1 0.250000 0.250000 0.250000 1 Cd Cd2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2469', u'point_group': u'-43m', u'volume': 52.418232898629206, u'kpoint_density': 2000, u'formula': u'CdS', u'poscar': u'Cd1 S1\n1.0\n3.638003 0.000000 2.100402\n1.212668 3.429942 2.100402\n0.000000 0.000000 4.200804\nS Cd\n1 1\ndirect\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20080438\n_cell_length_b 4.20080438\n_cell_length_c 4.20080438\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 52.4182328986\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}

Cd1 S1 1.0 3.638003 0.000000 2.100402 1.212668 3.429942 2.100402 0.000000 0.000000 4.200804 S Cd 1 1 direct 0.250000 0.250000 0.250000 S 0.000000 0.000000 0.000000 Cd

0.114685

-0.940493

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.19864 0. 0. ] [ 0. 0. 0. 0. -0.19864 0. ] [ 0. 0. 0. 0. 0. -0.19864]]

mp-13033

MgTe

2

-43m

216

69.056656

Full Formula (Mg1 Te1) Reduced Formula: MgTe abc : 4.605112 4.605112 4.605112 angles: 59.999998 60.000000 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0 1 Te 0.25 0.25 0.25

#generated using pymatgen data_MgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60511183 _cell_length_b 4.60511183 _cell_length_c 4.60511182 _cell_angle_alpha 60.00000004 _cell_angle_beta 60.00000004 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTe _chemical_formula_sum 'Mg1 Te1' _cell_volume 69.0566558968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13033', u'point_group': u'-43m', u'volume': 69.05665589678975, u'kpoint_density': 2000, u'formula': u'MgTe', u'poscar': u'Mg1 Te1\n1.0\n3.988144 0.000000 2.302556\n1.329381 3.760058 2.302556\n0.000000 0.000000 4.605112\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60511183\n_cell_length_b 4.60511183\n_cell_length_c 4.60511182\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000004\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg1 Te1'\n_cell_volume 69.0566558968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}

Mg1 Te1 1.0 3.988144 0.000000 2.302556 1.329381 3.760058 2.302556 0.000000 0.000000 4.605112 Mg Te 1 1 direct 0.000000 0.000000 0.000000 Mg 0.250000 0.250000 0.250000 Te

0.089395

-1.048687

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.15483667 0. 0. ] [ 0. 0. 0. 0. -0.15483667 0. ] [ 0. 0. 0. 0. 0. -0.15483667]]

mp-2624

AlSb

2

-43m

216

60.560624

Full Formula (Al1 Sb1) Reduced Formula: AlSb abc : 4.407934 4.407934 4.407934 angles: 60.000000 60.000001 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 Sb 0.25 0.25 0.25

#generated using pymatgen data_AlSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40793431 _cell_length_b 4.40793430 _cell_length_c 4.40793431 _cell_angle_alpha 60.00000004 _cell_angle_beta 60.00000005 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSb _chemical_formula_sum 'Al1 Sb1' _cell_volume 60.5606242212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 Sb Sb2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2624', u'point_group': u'-43m', u'volume': 60.56062422119245, u'kpoint_density': 2000, u'formula': u'AlSb', u'poscar': u'Al1 Sb1\n1.0\n3.817383 0.000000 2.203967\n1.272461 3.599063 2.203967\n0.000000 0.000000 4.407934\nAl Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Sb\n', u'structure': u"#generated using pymatgen\ndata_AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40793431\n_cell_length_b 4.40793430\n_cell_length_c 4.40793431\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb\n_chemical_formula_sum 'Al1 Sb1'\n_cell_volume 60.5606242212\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n Sb Sb2 1 0.250000 0.250000 0.250000 1\n"}

Al1 Sb1 1.0 3.817383 0.000000 2.203967 1.272461 3.599063 2.203967 0.000000 0.000000 4.407934 Al Sb 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 Sb

0.056721

-1.246256

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.09824333 0. 0. ] [ 0. 0. 0. 0. -0.09824333 0. ] [ 0. 0. 0. 0. 0. -0.09824333]]

mp-22914

CuCl

2

-43m

216

39.467383

Full Formula (Cu1 Cl1) Reduced Formula: CuCl abc : 3.821651 3.821652 3.821652 angles: 60.000002 59.999995 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cl 0.25 0.25 0.25 1 Cu 0 0 0

#generated using pymatgen data_CuCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82165174 _cell_length_b 3.82165174 _cell_length_c 3.82165174 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuCl _chemical_formula_sum 'Cu1 Cl1' _cell_volume 39.4673826504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl1 1 0.250000 0.250000 0.250000 1 Cu Cu2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22914', u'point_group': u'-43m', u'volume': 39.46738265036693, u'kpoint_density': 2000, u'formula': u'CuCl', u'poscar': u'Cu1 Cl1\n1.0\n3.309647 0.000000 1.910826\n1.103216 3.120366 1.910826\n0.000000 0.000000 3.821652\nCl Cu\n1 1\ndirect\n0.250000 0.250000 0.250000 Cl\n0.000000 0.000000 0.000000 Cu\n', u'structure': u"#generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82165174\n_cell_length_b 3.82165174\n_cell_length_c 3.82165174\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu1 Cl1'\n_cell_volume 39.4673826504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl1 1 0.250000 0.250000 0.250000 1\n Cu Cu2 1 0.000000 0.000000 0.000000 1\n"}

Cu1 Cl1 1.0 3.309647 0.000000 1.910826 1.103216 3.120366 1.910826 0.000000 0.000000 3.821652 Cl Cu 1 1 direct 0.250000 0.250000 0.250000 Cl 0.000000 0.000000 0.000000 Cu

0.30995

-0.508708

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.53685 0. 0. ] [ 0. 0. 0. 0. -0.53685 0. ] [ 0. 0. 0. 0. 0. -0.53685]]

mp-8062

SiC

2

-43m

216

21.000596

Full Formula (Si1 C1) Reduced Formula: SiC abc : 3.096817 3.096816 3.096817 angles: 60.000004 60.000006 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 C 0 0 0 1 Si 0.25 0.25 0.25

#generated using pymatgen data_SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09681696 _cell_length_b 3.09681696 _cell_length_c 3.09681696 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiC _chemical_formula_sum 'Si1 C1' _cell_volume 21.0005956415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1 0.000000 0.000000 0.000000 1 Si Si2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-8062', u'point_group': u'-43m', u'volume': 21.00059564146384, u'kpoint_density': 2000, u'formula': u'SiC', u'poscar': u'Si1 C1\n1.0\n2.681922 0.000000 1.548408\n0.893974 2.528540 1.548408\n0.000000 0.000000 3.096817\nC Si\n1 1\ndirect\n0.000000 0.000000 0.000000 C\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09681696\n_cell_length_b 3.09681696\n_cell_length_c 3.09681696\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si1 C1'\n_cell_volume 21.0005956415\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.250000 0.250000 0.250000 1\n"}

Si1 C1 1.0 2.681922 0.000000 1.548408 0.893974 2.528540 1.548408 0.000000 0.000000 3.096817 C Si 1 1 direct 0.000000 0.000000 0.000000 C 0.250000 0.250000 0.250000 Si

0.083797

-1.076772

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.14514 0. 0. ] [0. 0. 0. 0. 0.14514 0. ] [0. 0. 0. 0. 0. 0.14514]]

mp-22913

CuBr

2

-43m

216

46.274259

Full Formula (Cu1 Br1) Reduced Formula: CuBr abc : 4.029812 4.029812 4.029812 angles: 60.000003 60.000003 59.999997 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Cu 0.25 0.25 0.25 1 Br 0 0 0

#generated using pymatgen data_CuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02981234 _cell_length_b 4.02981234 _cell_length_c 4.02981235 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBr _chemical_formula_sum 'Cu1 Br1' _cell_volume 46.2742587821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu1 1 0.250000 0.250000 0.250000 1 Br Br2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22913', u'point_group': u'-43m', u'volume': 46.27425878205889, u'kpoint_density': 2000, u'formula': u'CuBr', u'poscar': u'Cu1 Br1\n1.0\n3.489920 0.000000 2.014906\n1.163307 3.290328 2.014906\n0.000000 0.000000 4.029812\nCu Br\n1 1\ndirect\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Br\n', u'structure': u"#generated using pymatgen\ndata_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02981234\n_cell_length_b 4.02981234\n_cell_length_c 4.02981235\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu1 Br1'\n_cell_volume 46.2742587821\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.250000 0.250000 0.250000 1\n Br Br2 1 0.000000 0.000000 0.000000 1\n"}

Cu1 Br1 1.0 3.489920 0.000000 2.014906 1.163307 3.290328 2.014906 0.000000 0.000000 4.029812 Cu Br 1 1 direct 0.250000 0.250000 0.250000 Cu 0.000000 0.000000 0.000000 Br

0.179525

-0.745875

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.31094667 0. 0. ] [ 0. 0. 0. 0. -0.31094667 0. ] [ 0. 0. 0. 0. 0. -0.31094667]]

mp-1700

AlN

2

-43m

216

21.316978

Full Formula (Al1 N1) Reduced Formula: AlN abc : 3.112291 3.112291 3.112291 angles: 59.999992 59.999991 59.999995 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 N 0.25 0.25 0.25 1 Al 0 0 0

#generated using pymatgen data_AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11229112 _cell_length_b 3.11229112 _cell_length_c 3.11229112 _cell_angle_alpha 60.00000002 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlN _chemical_formula_sum 'Al1 N1' _cell_volume 21.3169782775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N1 1 0.250000 0.250000 0.250000 1 Al Al2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1700', u'point_group': u'-43m', u'volume': 21.316978277503637, u'kpoint_density': 2000, u'formula': u'AlN', u'poscar': u'Al1 N1\n1.0\n2.695323 0.000000 1.556146\n0.898441 2.541175 1.556146\n0.000000 0.000000 3.112291\nN Al\n1 1\ndirect\n0.250000 0.250000 0.250000 N\n0.000000 0.000000 0.000000 Al\n', u'structure': u"#generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11229112\n_cell_length_b 3.11229112\n_cell_length_c 3.11229112\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlN\n_chemical_formula_sum 'Al1 N1'\n_cell_volume 21.3169782775\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n"}

Al1 N1 1.0 2.695323 0.000000 1.556146 0.898441 2.541175 1.556146 0.000000 0.000000 3.112291 N Al 1 1 direct 0.250000 0.250000 0.250000 N 0.000000 0.000000 0.000000 Al

0.285852

-0.543859

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.49511 0. 0. ] [0. 0. 0. 0. 0.49511 0. ] [0. 0. 0. 0. 0. 0.49511]]

mp-2691

CdSe

2

-43m

216

59.952796

Full Formula (Cd1 Se1) Reduced Formula: CdSe abc : 4.393138 4.393138 4.393138 angles: 60.000000 59.999999 59.999996 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Se 0.25 0.25 0.25 1 Cd 0 0 0

#generated using pymatgen data_CdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39313768 _cell_length_b 4.39313768 _cell_length_c 4.39313767 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSe _chemical_formula_sum 'Cd1 Se1' _cell_volume 59.9527961018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se1 1 0.250000 0.250000 0.250000 1 Cd Cd2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2691', u'point_group': u'-43m', u'volume': 59.9527961018206, u'kpoint_density': 2000, u'formula': u'CdSe', u'poscar': u'Cd1 Se1\n1.0\n3.804569 0.000000 2.196569\n1.268190 3.586982 2.196569\n0.000000 0.000000 4.393138\nSe Cd\n1 1\ndirect\n0.250000 0.250000 0.250000 Se\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39313768\n_cell_length_b 4.39313768\n_cell_length_c 4.39313767\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSe\n_chemical_formula_sum 'Cd1 Se1'\n_cell_volume 59.9527961018\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}

Cd1 Se1 1.0 3.804569 0.000000 2.196569 1.268190 3.586982 2.196569 0.000000 0.000000 4.393138 Se Cd 1 1 direct 0.250000 0.250000 0.250000 Se 0.000000 0.000000 0.000000 Cd

0.042499

-1.371621

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.07361 0. 0. ] [ 0. 0. 0. 0. -0.07361 0. ] [ 0. 0. 0. 0. 0. -0.07361]]

mp-2490

GaP

2

-43m

216

41.736859

Full Formula (Ga1 P1) Reduced Formula: GaP abc : 3.893543 3.893542 3.893543 angles: 60.000002 60.000005 60.000001 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 P 0.25 0.25 0.25 1 Ga 0 0 0

#generated using pymatgen data_GaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89354250 _cell_length_b 3.89354250 _cell_length_c 3.89354250 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaP _chemical_formula_sum 'Ga1 P1' _cell_volume 41.736858953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P1 1 0.250000 0.250000 0.250000 1 Ga Ga2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2490', u'point_group': u'-43m', u'volume': 41.73685895299886, u'kpoint_density': 2000, u'formula': u'GaP', u'poscar': u'Ga1 P1\n1.0\n3.371907 0.000000 1.946771\n1.123969 3.179064 1.946771\n0.000000 0.000000 3.893543\nP Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89354250\n_cell_length_b 3.89354250\n_cell_length_c 3.89354250\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 41.736858953\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\n"}

Ga1 P1 1.0 3.371907 0.000000 1.946771 1.123969 3.179064 1.946771 0.000000 0.000000 3.893543 P Ga 1 1 direct 0.250000 0.250000 0.250000 P 0.000000 0.000000 0.000000 Ga

0.117793

-0.928881

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.20402333 0. 0. ] [0. 0. 0. 0. 0.20402333 0. ] [0. 0. 0. 0. 0. 0.20402333]]

mp-2172

AlAs

2

-43m

216

47.125661

Full Formula (Al1 As1) Reduced Formula: AlAs abc : 4.054378 4.054377 4.054377 angles: 59.999995 59.999998 59.999995 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 As 0.25 0.25 0.25

#generated using pymatgen data_AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05437719 _cell_length_b 4.05437719 _cell_length_c 4.05437719 _cell_angle_alpha 59.99999991 _cell_angle_beta 59.99999992 _cell_angle_gamma 59.99999994 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAs _chemical_formula_sum 'Al1 As1' _cell_volume 47.1256605779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 As As2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2172', u'point_group': u'-43m', u'volume': 47.12566057794863, u'kpoint_density': 2000, u'formula': u'AlAs', u'poscar': u'Al1 As1\n1.0\n3.511194 0.000000 2.027189\n1.170398 3.310385 2.027189\n0.000000 0.000000 4.054377\nAl As\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05437719\n_cell_length_b 4.05437719\n_cell_length_c 4.05437719\n_cell_angle_alpha 59.99999991\n_cell_angle_beta 59.99999992\n_cell_angle_gamma 59.99999994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 47.1256605779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n As As2 1 0.250000 0.250000 0.250000 1\n"}

Al1 As1 1.0 3.511194 0.000000 2.027189 1.170398 3.310385 2.027189 0.000000 0.000000 4.054377 Al As 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 As

0.044071

-1.355847

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.07633333 0. 0. ] [ 0. 0. 0. 0. -0.07633333 0. ] [ 0. 0. 0. 0. 0. -0.07633333]]

mp-10044

BAs

2

-43m

216

27.982032

Full Formula (B1 As1) Reduced Formula: BAs abc : 3.407727 3.407726 3.407727 angles: 60.000004 60.000006 60.000002 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 B 0.25 0.25 0.25 1 As 0 0 0

#generated using pymatgen data_BAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40772664 _cell_length_b 3.40772664 _cell_length_c 3.40772664 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000001 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAs _chemical_formula_sum 'B1 As1' _cell_volume 27.9820320941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1 0.250000 0.250000 0.250000 1 As As2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10044', u'point_group': u'-43m', u'volume': 27.982032094119386, u'kpoint_density': 2000, u'formula': u'BAs', u'poscar': u'B1 As1\n1.0\n2.951178 0.000000 1.703863\n0.983726 2.782397 1.703863\n0.000000 0.000000 3.407727\nB As\n1 1\ndirect\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_BAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.40772664\n_cell_length_b 3.40772664\n_cell_length_c 3.40772664\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAs\n_chemical_formula_sum 'B1 As1'\n_cell_volume 27.9820320941\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.250000 0.250000 0.250000 1\n As As2 1 0.000000 0.000000 0.000000 1\n"}

B1 As1 1.0 2.951178 0.000000 1.703863 0.983726 2.782397 1.703863 0.000000 0.000000 3.407727 B As 1 1 direct 0.250000 0.250000 0.250000 B 0.000000 0.000000 0.000000 As

0.027774

-1.556362

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.04810667 0. 0. ] [ 0. 0. 0. 0. -0.04810667 0. ] [ 0. 0. 0. 0. 0. -0.04810667]]

mp-422

BeS

2

-43m

216

28.955805

Full Formula (Be1 S1) Reduced Formula: BeS abc : 3.446806 3.446807 3.446806 angles: 60.000005 60.000004 60.000009 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 S 0.25 0.25 0.25

#generated using pymatgen data_BeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44680630 _cell_length_b 3.44680630 _cell_length_c 3.44680631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeS _chemical_formula_sum 'Be1 S1' _cell_volume 28.955804657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 S S2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-422', u'point_group': u'-43m', u'volume': 28.95580465698078, u'kpoint_density': 2000, u'formula': u'BeS', u'poscar': u'Be1 S1\n1.0\n2.985022 0.000000 1.723403\n0.995007 2.814306 1.723403\n0.000000 0.000000 3.446806\nBe S\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_BeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44680630\n_cell_length_b 3.44680630\n_cell_length_c 3.44680631\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeS\n_chemical_formula_sum 'Be1 S1'\n_cell_volume 28.955804657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}

Be1 S1 1.0 2.985022 0.000000 1.723403 0.995007 2.814306 1.723403 0.000000 0.000000 3.446806 Be S 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 S

0.110072

-0.958323

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.19065 0. 0. ] [ 0. 0. 0. 0. -0.19065 0. ] [ 0. 0. 0. 0. 0. -0.19065]]

mp-20351

InP

2

-43m

216

52.839983

Full Formula (In1 P1) Reduced Formula: InP abc : 4.212040 4.212041 4.212041 angles: 60.000004 60.000002 60.000008 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 P 0.25 0.25 0.25 1 In 0 0 0

#generated using pymatgen data_InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21204068 _cell_length_b 4.21204068 _cell_length_c 4.21204068 _cell_angle_alpha 59.99999997 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural InP _chemical_formula_sum 'In1 P1' _cell_volume 52.8399833962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P1 1 0.250000 0.250000 0.250000 1 In In2 1 0.000000 0.000000 0.000000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-20351', u'point_group': u'-43m', u'volume': 52.83998339624193, u'kpoint_density': 2000, u'formula': u'InP', u'poscar': u'In1 P1\n1.0\n3.647734 0.000000 2.106020\n1.215911 3.439117 2.106020\n0.000000 0.000000 4.212041\nP In\n1 1\ndirect\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 In\n', u'structure': u"#generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21204068\n_cell_length_b 4.21204068\n_cell_length_c 4.21204068\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In1 P1'\n_cell_volume 52.8399833962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n In In2 1 0.000000 0.000000 0.000000 1\n"}

In1 P1 1.0 3.647734 0.000000 2.106020 1.215911 3.439117 2.106020 0.000000 0.000000 4.212041 P In 1 1 direct 0.250000 0.250000 0.250000 P 0.000000 0.000000 0.000000 In

0.057048

-1.24376

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.09881 0. 0. ] [ 0. 0. 0. 0. -0.09881 0. ] [ 0. 0. 0. 0. 0. -0.09881]]

mp-1550

AlP

2

-43m

216

41.755331

Full Formula (Al1 P1) Reduced Formula: AlP abc : 3.894117 3.894117 3.894117 angles: 60.000005 60.000005 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 P 0.25 0.25 0.25

#generated using pymatgen data_AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89411682 _cell_length_b 3.89411682 _cell_length_c 3.89411682 _cell_angle_alpha 60.00000001 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP _chemical_formula_sum 'Al1 P1' _cell_volume 41.7553308856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al1 1 0.000000 0.000000 0.000000 1 P P2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1550', u'point_group': u'-43m', u'volume': 41.75533088564775, u'kpoint_density': 2000, u'formula': u'AlP', u'poscar': u'Al1 P1\n1.0\n3.372404 0.000000 1.947058\n1.124135 3.179533 1.947058\n0.000000 0.000000 3.894117\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89411682\n_cell_length_b 3.89411682\n_cell_length_c 3.89411682\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al1 P1'\n_cell_volume 41.7553308856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}

Al1 P1 1.0 3.372404 0.000000 1.947058 1.124135 3.179533 1.947058 0.000000 0.000000 3.894117 Al P 1 1 direct 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 P

0.000358

-3.446117

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.00062 0. 0. ] [ 0. 0. 0. 0. -0.00062 0. ] [ 0. 0. 0. 0. 0. -0.00062]]

mp-252

BeTe

2

-43m

216

45.505512

Full Formula (Be1 Te1) Reduced Formula: BeTe abc : 4.007372 4.007372 4.007372 angles: 60.000004 60.000000 59.999999 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 Te 0.25 0.25 0.25

#generated using pymatgen data_BeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00737208 _cell_length_b 4.00737208 _cell_length_c 4.00737207 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999997 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTe _chemical_formula_sum 'Be1 Te1' _cell_volume 45.5055119387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 Te Te2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-252', u'point_group': u'-43m', u'volume': 45.505511938658934, u'kpoint_density': 2000, u'formula': u'BeTe', u'poscar': u'Be1 Te1\n1.0\n3.470486 0.000000 2.003686\n1.156829 3.272006 2.003686\n0.000000 0.000000 4.007372\nBe Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_BeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00737208\n_cell_length_b 4.00737208\n_cell_length_c 4.00737207\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999997\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTe\n_chemical_formula_sum 'Be1 Te1'\n_cell_volume 45.5055119387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}

Be1 Te1 1.0 3.470486 0.000000 2.003686 1.156829 3.272006 2.003686 0.000000 0.000000 4.007372 Be Te 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 Te

0.097226

-1.012218

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.1684 0. 0. ] [ 0. 0. 0. 0. -0.1684 0. ] [ 0. 0. 0. 0. 0. -0.1684]]

mp-1541

BeSe

2

-43m

216

34.823676

Full Formula (Be1 Se1) Reduced Formula: BeSe abc : 3.665472 3.665472 3.665472 angles: 59.999998 60.000001 59.999993 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Be 0 0 0 1 Se 0.25 0.25 0.25

#generated using pymatgen data_BeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66547171 _cell_length_b 3.66547171 _cell_length_c 3.66547171 _cell_angle_alpha 59.99999994 _cell_angle_beta 59.99999995 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSe _chemical_formula_sum 'Be1 Se1' _cell_volume 34.8236764116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be1 1 0.000000 0.000000 0.000000 1 Se Se2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1541', u'point_group': u'-43m', u'volume': 34.823676411618, u'kpoint_density': 2000, u'formula': u'BeSe', u'poscar': u'Be1 Se1\n1.0\n3.174392 0.000000 1.832736\n1.058131 2.992845 1.832736\n0.000000 0.000000 3.665472\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_BeSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66547171\n_cell_length_b 3.66547171\n_cell_length_c 3.66547171\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSe\n_chemical_formula_sum 'Be1 Se1'\n_cell_volume 34.8236764116\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}

Be1 Se1 1.0 3.174392 0.000000 1.832736 1.058131 2.992845 1.832736 0.000000 0.000000 3.665472 Be Se 1 1 direct 0.000000 0.000000 0.000000 Be 0.250000 0.250000 0.250000 Se

0.120108

-0.920428

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.20803333 0. 0. ] [0. 0. 0. 0. 0.20803333 0. ] [0. 0. 0. 0. 0. 0.20803333]]

mp-866291

AgBr

2

-43m

216

63.400434

Full Formula (Ag1 Br1) Reduced Formula: AgBr abc : 4.475784 4.475784 4.475784 angles: 60.000000 60.000000 60.000000 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Ag 0 0 0 1 Br 0.25 0.25 0.25

#generated using pymatgen data_AgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47578357 _cell_length_b 4.47578357 _cell_length_c 4.47578357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBr _chemical_formula_sum 'Ag1 Br1' _cell_volume 63.4004344505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag1 1 0.000000 0.000000 0.000000 1 Br Br2 1 0.250000 0.250000 0.250000 1

{u'nsites': 2, u'space_group': 216, u'material_id': u'mp-866291', u'point_group': u'-43m', u'volume': 63.400434450458114, u'kpoint_density': 2000, u'formula': u'AgBr', u'poscar': u'Ag1 Br1\n1.0\n0.000000 3.164857 3.164857\n3.164857 0.000000 3.164857\n3.164857 3.164857 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Br\n', u'structure': u"#generated using pymatgen\ndata_AgBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47578357\n_cell_length_b 4.47578357\n_cell_length_c 4.47578357\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag1 Br1'\n_cell_volume 63.4004344505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Br Br2 1 0.250000 0.250000 0.250000 1\n"}

Ag1 Br1 1.0 0.000000 3.164857 3.164857 3.164857 0.000000 3.164857 3.164857 3.164857 0.000000 Ag Br 1 1 direct 0.000000 0.000000 0.000000 Ag 0.250000 0.250000 0.250000 Br

0.14651

-0.834133

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.25376333 0. 0. ] [ 0. 0. 0. 0. -0.25376333 0. ] [ 0. 0. 0. 0. 0. -0.25376333]]

mp-3161

LiAlSi

3

-43m

216

52.355256

Full Formula (Li1 Al1 Si1) Reduced Formula: LiAlSi abc : 4.199122 4.199121 4.199121 angles: 59.999995 59.999998 59.999996 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.5 0.5 0.5 1 Al 0 0 0 2 Si 0.25 0.25 0.25

#generated using pymatgen data_LiAlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19912138 _cell_length_b 4.19912138 _cell_length_c 4.19912139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSi _chemical_formula_sum 'Li1 Al1 Si1' _cell_volume 52.3552561909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.500000 0.500000 0.500000 1 Al Al2 1 0.000000 0.000000 0.000000 1 Si Si3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3161', u'point_group': u'-43m', u'volume': 52.35525619085283, u'kpoint_density': 2000, u'formula': u'LiAlSi', u'poscar': u'Li1 Al1 Si1\n1.0\n3.636546 0.000000 2.099561\n1.212182 3.428568 2.099561\n0.000000 0.000000 4.199121\nLi Al Si\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_LiAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19912138\n_cell_length_b 4.19912138\n_cell_length_c 4.19912139\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlSi\n_chemical_formula_sum 'Li1 Al1 Si1'\n_cell_volume 52.3552561909\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500000 0.500000 0.500000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n Si Si3 1 0.250000 0.250000 0.250000 1\n"}

Li1 Al1 Si1 1.0 3.636546 0.000000 2.099561 1.212182 3.428568 2.099561 0.000000 0.000000 4.199121 Li Al Si 1 1 1 direct 0.500000 0.500000 0.500000 Li 0.000000 0.000000 0.000000 Al 0.250000 0.250000 0.250000 Si

0.283006

-0.548204

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.49018 0. 0. ] [0. 0. 0. 0. 0.49018 0. ] [0. 0. 0. 0. 0. 0.49018]]

mp-9124

LiZnAs

3

-43m

216

53.42093

Full Formula (Li1 Zn1 As1) Reduced Formula: LiZnAs abc : 4.227421 4.227421 4.227421 angles: 60.000006 60.000006 60.000009 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.25 0.25 0.25 1 Zn 0.75 0.75 0.75 2 As 0 0 0

#generated using pymatgen data_LiZnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22742080 _cell_length_b 4.22742080 _cell_length_c 4.22742080 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000003 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAs _chemical_formula_sum 'Li1 Zn1 As1' _cell_volume 53.4209297795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.250000 0.250000 0.250000 1 Zn Zn2 1 0.750000 0.750000 0.750000 1 As As3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9124', u'point_group': u'-43m', u'volume': 53.420929779528215, u'kpoint_density': 2000, u'formula': u'LiZnAs', u'poscar': u'Li1 Zn1 As1\n1.0\n3.661054 0.000000 2.113710\n1.220351 3.451675 2.113710\n0.000000 0.000000 4.227421\nLi Zn As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_LiZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22742080\n_cell_length_b 4.22742080\n_cell_length_c 4.22742080\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnAs\n_chemical_formula_sum 'Li1 Zn1 As1'\n_cell_volume 53.4209297795\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.750000 0.750000 0.750000 1\n As As3 1 0.000000 0.000000 0.000000 1\n"}

Li1 Zn1 As1 1.0 3.661054 0.000000 2.113710 1.220351 3.451675 2.113710 0.000000 0.000000 4.227421 Li Zn As 1 1 1 direct 0.250000 0.250000 0.250000 Li 0.750000 0.750000 0.750000 Zn 0.000000 0.000000 0.000000 As

0.422794

-0.373871

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.7323 0. 0. ] [0. 0. 0. 0. 0.7323 0. ] [0. 0. 0. 0. 0. 0.7323]]

mp-4174

HoNiSb

3

-43m

216

63.423291

Full Formula (Ho1 Ni1 Sb1) Reduced Formula: HoNiSb abc : 4.476322 4.476322 4.476321 angles: 59.999997 59.999996 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Ho 0.5 0.5 0.5

#generated using pymatgen data_HoNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47632134 _cell_length_b 4.47632134 _cell_length_c 4.47632135 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoNiSb _chemical_formula_sum 'Ho1 Ni1 Sb1' _cell_volume 63.4232905084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Ho Ho3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4174', u'point_group': u'-43m', u'volume': 63.42329050844341, u'kpoint_density': 2000, u'formula': u'HoNiSb', u'poscar': u'Ho1 Ni1 Sb1\n1.0\n3.876608 0.000000 2.238161\n1.292203 3.654901 2.238161\n0.000000 0.000000 4.476321\nNi Sb Ho\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n', u'structure': u"#generated using pymatgen\ndata_HoNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47632134\n_cell_length_b 4.47632134\n_cell_length_c 4.47632135\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNiSb\n_chemical_formula_sum 'Ho1 Ni1 Sb1'\n_cell_volume 63.4232905084\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Ho Ho3 1 0.500000 0.500000 0.500000 1\n"}

Ho1 Ni1 Sb1 1.0 3.876608 0.000000 2.238161 1.292203 3.654901 2.238161 0.000000 0.000000 4.476321 Ni Sb Ho 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Ho

0.134952

-0.869821

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.23374333 0. 0. ] [ 0. 0. 0. 0. -0.23374333 0. ] [ 0. 0. 0. 0. 0. -0.23374333]]

mp-505297

NbSbRu

3

-43m

216

59.643355

Full Formula (Nb1 Sb1 Ru1) Reduced Formula: NbSbRu abc : 4.385566 4.385566 4.385567 angles: 60.000003 60.000003 60.000002 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Nb 0 0 0 1 Ru 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5

#generated using pymatgen data_NbSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38556632 _cell_length_b 4.38556628 _cell_length_c 4.38556687 _cell_angle_alpha 59.99999564 _cell_angle_beta 59.99999595 _cell_angle_gamma 59.99999694 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbRu _chemical_formula_sum 'Nb1 Sb1 Ru1' _cell_volume 59.6433548946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb1 1 0.000000 0.000000 0.000000 1 Ru Ru2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-505297', u'point_group': u'-43m', u'volume': 59.643354894567125, u'kpoint_density': 2000, u'formula': u'NbSbRu', u'poscar': u'Nb1 Sb1 Ru1\n1.0\n3.798012 0.000000 2.192783\n1.266004 3.580800 2.192783\n0.000000 0.000000 4.385567\nNb Ru Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38556632\n_cell_length_b 4.38556628\n_cell_length_c 4.38556687\n_cell_angle_alpha 59.99999564\n_cell_angle_beta 59.99999595\n_cell_angle_gamma 59.99999694\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbRu\n_chemical_formula_sum 'Nb1 Sb1 Ru1'\n_cell_volume 59.6433548946\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}

Nb1 Sb1 Ru1 1.0 3.798012 0.000000 2.192783 1.266004 3.580800 2.192783 0.000000 0.000000 4.385567 Nb Ru Sb 1 1 1 direct 0.000000 0.000000 0.000000 Nb 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb

0.837337

-0.0771

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -1.45031 0. 0. ] [ 0. 0. 0. 0. -1.45031 0. ] [ 0. 0. 0. 0. 0. -1.45031]]

mp-9437

NbFeSb

3

-43m

216

53.167114

Full Formula (Nb1 Fe1 Sb1) Reduced Formula: NbFeSb abc : 4.220715 4.220715 4.220715 angles: 59.999991 59.999991 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Fe 0.25 0.25 0.25 1 Nb 0 0 0 2 Sb 0.5 0.5 0.5

#generated using pymatgen data_NbFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22071500 _cell_length_b 4.22071499 _cell_length_c 4.22071499 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeSb _chemical_formula_sum 'Nb1 Fe1 Sb1' _cell_volume 53.1671135998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe1 1 0.250000 0.250000 0.250000 1 Nb Nb2 1 0.000000 0.000000 0.000000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9437', u'point_group': u'-43m', u'volume': 53.1671135998074, u'kpoint_density': 2000, u'formula': u'NbFeSb', u'poscar': u'Nb1 Fe1 Sb1\n1.0\n3.655246 0.000000 2.110358\n1.218415 3.446199 2.110358\n0.000000 0.000000 4.220715\nFe Nb Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22071500\n_cell_length_b 4.22071499\n_cell_length_c 4.22071499\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeSb\n_chemical_formula_sum 'Nb1 Fe1 Sb1'\n_cell_volume 53.1671135998\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.250000 0.250000 1\n Nb Nb2 1 0.000000 0.000000 0.000000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}

Nb1 Fe1 Sb1 1.0 3.655246 0.000000 2.110358 1.218415 3.446199 2.110358 0.000000 0.000000 4.220715 Fe Nb Sb 1 1 1 direct 0.250000 0.250000 0.250000 Fe 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.500000 Sb

1.338533

0.126629

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -2.31840667 0. 0. ] [ 0. 0. 0. 0. -2.31840667 0. ] [ 0. 0. 0. 0. 0. -2.31840667]]

mp-7575

LiZnN

3

-43m

216

30.059617

Full Formula (Li1 Zn1 N1) Reduced Formula: LiZnN abc : 3.490059 3.490060 3.490059 angles: 59.999998 59.999995 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.25 0.25 0.25 1 N 0 0 0 2 Zn 0.75 0.75 0.75

#generated using pymatgen data_LiZnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49005936 _cell_length_b 3.49005937 _cell_length_c 3.49005937 _cell_angle_alpha 60.00000005 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnN _chemical_formula_sum 'Li1 Zn1 N1' _cell_volume 30.0596171971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.250000 0.250000 0.250000 1 N N2 1 0.000000 0.000000 0.000000 1 Zn Zn3 1 0.750000 0.750000 0.750000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7575', u'point_group': u'-43m', u'volume': 30.05961719712393, u'kpoint_density': 2000, u'formula': u'LiZnN', u'poscar': u'Li1 Zn1 N1\n1.0\n3.022480 0.000000 1.745030\n1.007493 2.849622 1.745030\n0.000000 0.000000 3.490059\nLi N Zn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 N\n0.750000 0.750000 0.750000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49005936\n_cell_length_b 3.49005937\n_cell_length_c 3.49005937\n_cell_angle_alpha 60.00000005\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnN\n_chemical_formula_sum 'Li1 Zn1 N1'\n_cell_volume 30.0596171971\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n N N2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.750000 0.750000 0.750000 1\n"}

Li1 Zn1 N1 1.0 3.022480 0.000000 1.745030 1.007493 2.849622 1.745030 0.000000 0.000000 3.490059 Li N Zn 1 1 1 direct 0.250000 0.250000 0.250000 Li 0.000000 0.000000 0.000000 N 0.750000 0.750000 0.750000 Zn

0.293646

-0.532176

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.50861 0. 0. ] [ 0. 0. 0. 0. -0.50861 0. ] [ 0. 0. 0. 0. 0. -0.50861]]

mp-3716

TbNiSb

3

-43m

216

64.622632

Full Formula (Tb1 Ni1 Sb1) Reduced Formula: TbNiSb abc : 4.504361 4.504362 4.504361 angles: 59.999998 59.999994 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Tb 0.5 0.5 0.5

#generated using pymatgen data_TbNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50436124 _cell_length_b 4.50436124 _cell_length_c 4.50436123 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNiSb _chemical_formula_sum 'Tb1 Ni1 Sb1' _cell_volume 64.6226315002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Tb Tb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3716', u'point_group': u'-43m', u'volume': 64.62263150024994, u'kpoint_density': 2000, u'formula': u'TbNiSb', u'poscar': u'Tb1 Ni1 Sb1\n1.0\n3.900891 0.000000 2.252181\n1.300297 3.677796 2.252181\n0.000000 0.000000 4.504361\nNi Sb Tb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tb\n', u'structure': u"#generated using pymatgen\ndata_TbNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50436124\n_cell_length_b 4.50436124\n_cell_length_c 4.50436123\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNiSb\n_chemical_formula_sum 'Tb1 Ni1 Sb1'\n_cell_volume 64.6226315002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tb Tb3 1 0.500000 0.500000 0.500000 1\n"}

Tb1 Ni1 Sb1 1.0 3.900891 0.000000 2.252181 1.300297 3.677796 2.252181 0.000000 0.000000 4.504361 Ni Sb Tb 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tb

0.164743

-0.783193

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.28534333 0. 0. ] [ 0. 0. 0. 0. -0.28534333 0. ] [ 0. 0. 0. 0. 0. -0.28534333]]

mp-3432

ScNiSb

3

-43m

216

57.045654

Full Formula (Sc1 Ni1 Sb1) Reduced Formula: ScNiSb abc : 4.320950 4.320949 4.320949 angles: 59.999995 59.999997 59.999991 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Sb 0 0 0

#generated using pymatgen data_ScNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32094947 _cell_length_b 4.32094947 _cell_length_c 4.32094947 _cell_angle_alpha 59.99999995 _cell_angle_beta 59.99999995 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiSb _chemical_formula_sum 'Sc1 Ni1 Sb1' _cell_volume 57.045654235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3432', u'point_group': u'-43m', u'volume': 57.045654235046065, u'kpoint_density': 2000, u'formula': u'ScNiSb', u'poscar': u'Sc1 Ni1 Sb1\n1.0\n3.742052 0.000000 2.160475\n1.247351 3.528040 2.160475\n0.000000 0.000000 4.320949\nSc Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_ScNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32094947\n_cell_length_b 4.32094947\n_cell_length_c 4.32094947\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiSb\n_chemical_formula_sum 'Sc1 Ni1 Sb1'\n_cell_volume 57.045654235\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}

Sc1 Ni1 Sb1 1.0 3.742052 0.000000 2.160475 1.247351 3.528040 2.160475 0.000000 0.000000 4.320949 Sc Ni Sb 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb

0.074347

-1.128737

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.12877333 0. 0. ] [ 0. 0. 0. 0. -0.12877333 0. ] [ 0. 0. 0. 0. 0. -0.12877333]]

mp-5967

TiCoSb

3

-43m

216

51.176825

Full Formula (Ti1 Co1 Sb1) Reduced Formula: TiCoSb abc : 4.167376 4.167377 4.167377 angles: 60.000005 60.000004 60.000004 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ti 0 0 0 1 Co 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5

#generated using pymatgen data_TiCoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16737690 _cell_length_b 4.16737690 _cell_length_c 4.16737690 _cell_angle_alpha 60.00000000 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCoSb _chemical_formula_sum 'Ti1 Co1 Sb1' _cell_volume 51.1768253796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti1 1 0.000000 0.000000 0.000000 1 Co Co2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-5967', u'point_group': u'-43m', u'volume': 51.1768253795958, u'kpoint_density': 2000, u'formula': u'TiCoSb', u'poscar': u'Ti1 Co1 Sb1\n1.0\n3.609054 0.000000 2.083688\n1.203018 3.402649 2.083688\n0.000000 0.000000 4.167377\nTi Co Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_TiCoSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16737690\n_cell_length_b 4.16737690\n_cell_length_c 4.16737690\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSb\n_chemical_formula_sum 'Ti1 Co1 Sb1'\n_cell_volume 51.1768253796\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Co Co2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}

Ti1 Co1 Sb1 1.0 3.609054 0.000000 2.083688 1.203018 3.402649 2.083688 0.000000 0.000000 4.167377 Ti Co Sb 1 1 1 direct 0.000000 0.000000 0.000000 Ti 0.250000 0.250000 0.250000 Co 0.500000 0.500000 0.500000 Sb

0.651209

-0.18628

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -1.12792667 0. 0. ] [ 0. 0. 0. 0. -1.12792667 0. ] [ 0. 0. 0. 0. 0. -1.12792667]]

mp-10623

ThSbRh

3

-43m

216

76.177594

Full Formula (Th1 Sb1 Rh1) Reduced Formula: ThSbRh abc : 4.758252 4.758252 4.758252 angles: 59.999997 59.999999 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Rh 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Th 0 0 0

#generated using pymatgen data_ThSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75825176 _cell_length_b 4.75825176 _cell_length_c 4.75825175 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSbRh _chemical_formula_sum 'Th1 Sb1 Rh1' _cell_volume 76.1775939473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Th Th3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10623', u'point_group': u'-43m', u'volume': 76.1775939473061, u'kpoint_density': 2000, u'formula': u'ThSbRh', u'poscar': u'Th1 Sb1 Rh1\n1.0\n4.120767 0.000000 2.379126\n1.373589 3.885096 2.379126\n0.000000 0.000000 4.758252\nRh Sb Th\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75825176\n_cell_length_b 4.75825176\n_cell_length_c 4.75825175\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSbRh\n_chemical_formula_sum 'Th1 Sb1 Rh1'\n_cell_volume 76.1775939473\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}

Th1 Sb1 Rh1 1.0 4.120767 0.000000 2.379126 1.373589 3.885096 2.379126 0.000000 0.000000 4.758252 Rh Sb Th 1 1 1 direct 0.250000 0.250000 0.250000 Rh 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Th

0.136235

-0.865711

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.23596667 0. 0. ] [ 0. 0. 0. 0. -0.23596667 0. ] [ 0. 0. 0. 0. 0. -0.23596667]]

mp-4510

DyNiSb

3

-43m

216

63.957433

Full Formula (Dy1 Ni1 Sb1) Reduced Formula: DyNiSb abc : 4.488852 4.488853 4.488853 angles: 60.000004 60.000001 60.000004 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Dy 0.5 0.5 0.5

#generated using pymatgen data_DyNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48885257 _cell_length_b 4.48885256 _cell_length_c 4.48885257 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyNiSb _chemical_formula_sum 'Dy1 Ni1 Sb1' _cell_volume 63.9574333756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Dy Dy3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4510', u'point_group': u'-43m', u'volume': 63.9574333756277, u'kpoint_density': 2000, u'formula': u'DyNiSb', u'poscar': u'Dy1 Ni1 Sb1\n1.0\n3.887460 0.000000 2.244426\n1.295820 3.665133 2.244426\n0.000000 0.000000 4.488853\nNi Sb Dy\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n', u'structure': u"#generated using pymatgen\ndata_DyNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48885257\n_cell_length_b 4.48885256\n_cell_length_c 4.48885257\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNiSb\n_chemical_formula_sum 'Dy1 Ni1 Sb1'\n_cell_volume 63.9574333756\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Dy Dy3 1 0.500000 0.500000 0.500000 1\n"}

Dy1 Ni1 Sb1 1.0 3.887460 0.000000 2.244426 1.295820 3.665133 2.244426 0.000000 0.000000 4.488853 Ni Sb Dy 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Dy

0.154928

-0.80987

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.26834333 0. 0. ] [0. 0. 0. 0. 0.26834333 0. ] [0. 0. 0. 0. 0. 0.26834333]]

mp-22786

ThNiSn

3

-43m

216

71.323268

Full Formula (Th1 Ni1 Sn1) Reduced Formula: ThNiSn abc : 4.654955 4.654954 4.654954 angles: 60.000001 60.000004 59.999996 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0 0 0 1 Sn 0.25 0.25 0.25 2 Th 0.75 0.75 0.75

#generated using pymatgen data_ThNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65495419 _cell_length_b 4.65495419 _cell_length_c 4.65495419 _cell_angle_alpha 59.99999995 _cell_angle_beta 59.99999993 _cell_angle_gamma 59.99999993 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThNiSn _chemical_formula_sum 'Th1 Ni1 Sn1' _cell_volume 71.3232683171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.000000 0.000000 0.000000 1 Sn Sn2 1 0.250000 0.250000 0.250000 1 Th Th3 1 0.750000 0.750000 0.750000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-22786', u'point_group': u'-43m', u'volume': 71.32326831708653, u'kpoint_density': 2000, u'formula': u'ThNiSn', u'poscar': u'Th1 Ni1 Sn1\n1.0\n4.031309 0.000000 2.327477\n1.343770 3.800754 2.327477\n0.000000 0.000000 4.654954\nNi Sn Th\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65495419\n_cell_length_b 4.65495419\n_cell_length_c 4.65495419\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999993\n_cell_angle_gamma 59.99999993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNiSn\n_chemical_formula_sum 'Th1 Ni1 Sn1'\n_cell_volume 71.3232683171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.750000 0.750000 0.750000 1\n"}

Th1 Ni1 Sn1 1.0 4.031309 0.000000 2.327477 1.343770 3.800754 2.327477 0.000000 0.000000 4.654954 Ni Sn Th 1 1 1 direct 0.000000 0.000000 0.000000 Ni 0.250000 0.250000 0.250000 Sn 0.750000 0.750000 0.750000 Th

0.408312

-0.389008

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.70721667 0. 0. ] [ 0. 0. 0. 0. -0.70721667 0. ] [ 0. 0. 0. 0. 0. -0.70721667]]

mp-4025

TmNiSb

3

-43m

216

62.269498

Full Formula (Tm1 Ni1 Sb1) Reduced Formula: TmNiSb abc : 4.449010 4.449011 4.449011 angles: 60.000004 60.000002 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Sb 0 0 0 2 Tm 0.5 0.5 0.5

#generated using pymatgen data_TmNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44901075 _cell_length_b 4.44901074 _cell_length_c 4.44901075 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000005 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmNiSb _chemical_formula_sum 'Tm1 Ni1 Sb1' _cell_volume 62.2694983041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Tm Tm3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4025', u'point_group': u'-43m', u'volume': 62.26949830410617, u'kpoint_density': 2000, u'formula': u'TmNiSb', u'poscar': u'Tm1 Ni1 Sb1\n1.0\n3.852956 0.000000 2.224505\n1.284319 3.632602 2.224505\n0.000000 0.000000 4.449011\nNi Sb Tm\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n', u'structure': u"#generated using pymatgen\ndata_TmNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44901075\n_cell_length_b 4.44901074\n_cell_length_c 4.44901075\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiSb\n_chemical_formula_sum 'Tm1 Ni1 Sb1'\n_cell_volume 62.2694983041\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tm Tm3 1 0.500000 0.500000 0.500000 1\n"}

Tm1 Ni1 Sb1 1.0 3.852956 0.000000 2.224505 1.284319 3.632602 2.224505 0.000000 0.000000 4.449011 Ni Sb Tm 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tm

0.159374

-0.797583

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.27604333 0. 0. ] [ 0. 0. 0. 0. -0.27604333 0. ] [ 0. 0. 0. 0. 0. -0.27604333]]

mp-11839

GdSbPt

3

-43m

216

74.098574

Full Formula (Gd1 Sb1 Pt1) Reduced Formula: GdSbPt abc : 4.714565 4.714565 4.714565 angles: 60.000005 60.000005 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Gd 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_GdSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71456488 _cell_length_b 4.71456488 _cell_length_c 4.71456487 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSbPt _chemical_formula_sum 'Gd1 Sb1 Pt1' _cell_volume 74.0985740268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Gd Gd2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11839', u'point_group': u'-43m', u'volume': 74.09857402677876, u'kpoint_density': 2000, u'formula': u'GdSbPt', u'poscar': u'Gd1 Sb1 Pt1\n1.0\n4.082933 0.000000 2.357282\n1.360978 3.849426 2.357282\n0.000000 0.000000 4.714565\nSb Gd Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_GdSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71456488\n_cell_length_b 4.71456488\n_cell_length_c 4.71456487\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSbPt\n_chemical_formula_sum 'Gd1 Sb1 Pt1'\n_cell_volume 74.0985740268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Gd Gd2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Gd1 Sb1 Pt1 1.0 4.082933 0.000000 2.357282 1.360978 3.849426 2.357282 0.000000 0.000000 4.714565 Sb Gd Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Gd 0.250000 0.250000 0.250000 Pt

0.19552

-0.708809

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.33865 0. 0. ] [0. 0. 0. 0. 0.33865 0. ] [0. 0. 0. 0. 0. 0.33865]]

mp-11836

ErSbPd

3

-43m

216

70.793563

Full Formula (Er1 Sb1 Pd1) Reduced Formula: ErSbPd abc : 4.643402 4.643402 4.643402 angles: 60.000001 59.999999 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Pd 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Er 0 0 0

#generated using pymatgen data_ErSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64340170 _cell_length_b 4.64340170 _cell_length_c 4.64340169 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999999 _cell_angle_gamma 59.99999999 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbPd _chemical_formula_sum 'Er1 Sb1 Pd1' _cell_volume 70.7935627119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Er Er3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11836', u'point_group': u'-43m', u'volume': 70.79356271190653, u'kpoint_density': 2000, u'formula': u'ErSbPd', u'poscar': u'Er1 Sb1 Pd1\n1.0\n4.021304 0.000000 2.321701\n1.340435 3.791322 2.321701\n0.000000 0.000000 4.643402\nPd Sb Er\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Er\n', u'structure': u"#generated using pymatgen\ndata_ErSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64340170\n_cell_length_b 4.64340170\n_cell_length_c 4.64340169\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPd\n_chemical_formula_sum 'Er1 Sb1 Pd1'\n_cell_volume 70.7935627119\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Er Er3 1 0.000000 0.000000 0.000000 1\n"}

Er1 Sb1 Pd1 1.0 4.021304 0.000000 2.321701 1.340435 3.791322 2.321701 0.000000 0.000000 4.643402 Pd Sb Er 1 1 1 direct 0.250000 0.250000 0.250000 Pd 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Er

0.163571

-0.786294

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.28331333 0. 0. ] [0. 0. 0. 0. 0.28331333 0. ] [0. 0. 0. 0. 0. 0.28331333]]

mp-11869

HfSnPd

3

-43m

216

64.4213

Full Formula (Hf1 Sn1 Pd1) Reduced Formula: HfSnPd abc : 4.499678 4.499678 4.499679 angles: 60.000001 60.000003 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Pd 0.25 0.25 0.25 1 Sn 0.5 0.5 0.5 2 Hf 0 0 0

#generated using pymatgen data_HfSnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49967860 _cell_length_b 4.49967861 _cell_length_c 4.49967861 _cell_angle_alpha 60.00000006 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnPd _chemical_formula_sum 'Hf1 Sn1 Pd1' _cell_volume 64.4213004653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd1 1 0.250000 0.250000 0.250000 1 Sn Sn2 1 0.500000 0.500000 0.500000 1 Hf Hf3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11869', u'point_group': u'-43m', u'volume': 64.42130046525499, u'kpoint_density': 2000, u'formula': u'HfSnPd', u'poscar': u'Hf1 Sn1 Pd1\n1.0\n3.896836 0.000000 2.249839\n1.298945 3.673972 2.249839\n0.000000 0.000000 4.499679\nPd Sn Hf\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Hf\n', u'structure': u"#generated using pymatgen\ndata_HfSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49967860\n_cell_length_b 4.49967861\n_cell_length_c 4.49967861\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnPd\n_chemical_formula_sum 'Hf1 Sn1 Pd1'\n_cell_volume 64.4213004653\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Hf Hf3 1 0.000000 0.000000 0.000000 1\n"}

Hf1 Sn1 Pd1 1.0 3.896836 0.000000 2.249839 1.298945 3.673972 2.249839 0.000000 0.000000 4.499679 Pd Sn Hf 1 1 1 direct 0.250000 0.250000 0.250000 Pd 0.500000 0.500000 0.500000 Sn 0.000000 0.000000 0.000000 Hf

0.038963

-1.409348

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.06748667 0. 0. ] [0. 0. 0. 0. 0.06748667 0. ] [0. 0. 0. 0. 0. 0.06748667]]

mp-569779

ScSbPd

3

-43m

216

64.818623

Full Formula (Sc1 Sb1 Pd1) Reduced Formula: ScSbPd abc : 4.508910 4.508910 4.508911 angles: 60.000002 60.000003 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Sb 0 0 0 2 Pd 0.25 0.25 0.25

#generated using pymatgen data_ScSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50891037 _cell_length_b 4.50891016 _cell_length_c 4.50891059 _cell_angle_alpha 59.99999677 _cell_angle_beta 59.99999833 _cell_angle_gamma 60.00000161 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbPd _chemical_formula_sum 'Sc1 Sb1 Pd1' _cell_volume 64.8186228211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Pd Pd3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-569779', u'point_group': u'-43m', u'volume': 64.81862282106856, u'kpoint_density': 2000, u'formula': u'ScSbPd', u'poscar': u'Sc1 Sb1 Pd1\n1.0\n3.904831 0.000000 2.254455\n1.301610 3.681510 2.254455\n0.000000 0.000000 4.508911\nSc Sb Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n', u'structure': u"#generated using pymatgen\ndata_ScSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50891037\n_cell_length_b 4.50891016\n_cell_length_c 4.50891059\n_cell_angle_alpha 59.99999677\n_cell_angle_beta 59.99999833\n_cell_angle_gamma 60.00000161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPd\n_chemical_formula_sum 'Sc1 Sb1 Pd1'\n_cell_volume 64.8186228211\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pd Pd3 1 0.250000 0.250000 0.250000 1\n"}

Sc1 Sb1 Pd1 1.0 3.904831 0.000000 2.254455 1.301610 3.681510 2.254455 0.000000 0.000000 4.508911 Sc Sb Pd 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Sb 0.250000 0.250000 0.250000 Pd

0.18297

-0.73762

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.31691333 0. 0. ] [ 0. 0. 0. 0. -0.31691333 0. ] [ 0. 0. 0. 0. 0. -0.31691333]]

mp-10182

LiZnP

3

-43m

216

47.721332

Full Formula (Li1 Zn1 P1) Reduced Formula: LiZnP abc : 4.071388 4.071389 4.071388 angles: 60.000005 60.000004 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0.75 0.75 0.75 1 P 0 0 0 2 Zn 0.25 0.25 0.25

#generated using pymatgen data_LiZnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07138826 _cell_length_b 4.07138826 _cell_length_c 4.07138826 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnP _chemical_formula_sum 'Li1 Zn1 P1' _cell_volume 47.7213324634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.750000 0.750000 0.750000 1 P P2 1 0.000000 0.000000 0.000000 1 Zn Zn3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10182', u'point_group': u'-43m', u'volume': 47.721332463377266, u'kpoint_density': 2000, u'formula': u'LiZnP', u'poscar': u'Li1 Zn1 P1\n1.0\n3.525926 0.000000 2.035694\n1.175309 3.324275 2.035694\n0.000000 0.000000 4.071388\nLi P Zn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07138826\n_cell_length_b 4.07138826\n_cell_length_c 4.07138826\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnP\n_chemical_formula_sum 'Li1 Zn1 P1'\n_cell_volume 47.7213324634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.750000 0.750000 0.750000 1\n P P2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.250000 0.250000 0.250000 1\n"}

Li1 Zn1 P1 1.0 3.525926 0.000000 2.035694 1.175309 3.324275 2.035694 0.000000 0.000000 4.071388 Li P Zn 1 1 1 direct 0.750000 0.750000 0.750000 Li 0.000000 0.000000 0.000000 P 0.250000 0.250000 0.250000 Zn

0.398655

-0.399403

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.69049 0. 0. ] [0. 0. 0. 0. 0.69049 0. ] [0. 0. 0. 0. 0. 0.69049]]

mp-570213

LiMgBi

3

-43m

216

80.334501

Full Formula (Li1 Mg1 Bi1) Reduced Formula: LiMgBi abc : 4.843274 4.843274 4.843274 angles: 60.000002 59.999998 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Mg 0.5 0.5 0.5 2 Bi 0.25 0.25 0.25

#generated using pymatgen data_LiMgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84327370 _cell_length_b 4.84327415 _cell_length_c 4.84327414 _cell_angle_alpha 60.00000004 _cell_angle_beta 59.99999703 _cell_angle_gamma 59.99999685 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgBi _chemical_formula_sum 'Li1 Mg1 Bi1' _cell_volume 80.3345007275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Mg Mg2 1 0.500000 0.500000 0.500000 1 Bi Bi3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-570213', u'point_group': u'-43m', u'volume': 80.33450072745758, u'kpoint_density': 2000, u'formula': u'LiMgBi', u'poscar': u'Li1 Mg1 Bi1\n1.0\n4.194398 0.000000 2.421637\n1.398133 3.954517 2.421637\n0.000000 0.000000 4.843274\nLi Mg Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Bi\n', u'structure': u"#generated using pymatgen\ndata_LiMgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84327370\n_cell_length_b 4.84327415\n_cell_length_c 4.84327414\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 59.99999703\n_cell_angle_gamma 59.99999685\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgBi\n_chemical_formula_sum 'Li1 Mg1 Bi1'\n_cell_volume 80.3345007275\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n Bi Bi3 1 0.250000 0.250000 0.250000 1\n"}

Li1 Mg1 Bi1 1.0 4.194398 0.000000 2.421637 1.398133 3.954517 2.421637 0.000000 0.000000 4.843274 Li Mg Bi 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Mg 0.250000 0.250000 0.250000 Bi

0.015918

-1.798112

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.02757 0. 0. ] [0. 0. 0. 0. 0.02757 0. ] [0. 0. 0. 0. 0. 0.02757]]

mp-12558

LiMgAs

3

-43m

216

59.967843

Full Formula (Li1 Mg1 As1) Reduced Formula: LiMgAs abc : 4.393505 4.393506 4.393505 angles: 59.999996 59.999995 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Mg 0.5 0.5 0.5 2 As 0.25 0.25 0.25

#generated using pymatgen data_LiMgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39350516 _cell_length_b 4.39350516 _cell_length_c 4.39350516 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAs _chemical_formula_sum 'Li1 Mg1 As1' _cell_volume 59.9678425179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Mg Mg2 1 0.500000 0.500000 0.500000 1 As As3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-12558', u'point_group': u'-43m', u'volume': 59.967842517920786, u'kpoint_density': 2000, u'formula': u'LiMgAs', u'poscar': u'Li1 Mg1 As1\n1.0\n3.804887 0.000000 2.196753\n1.268296 3.587282 2.196753\n0.000000 0.000000 4.393505\nLi Mg As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_LiMgAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39350516\n_cell_length_b 4.39350516\n_cell_length_c 4.39350516\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgAs\n_chemical_formula_sum 'Li1 Mg1 As1'\n_cell_volume 59.9678425179\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n As As3 1 0.250000 0.250000 0.250000 1\n"}

Li1 Mg1 As1 1.0 3.804887 0.000000 2.196753 1.268296 3.587282 2.196753 0.000000 0.000000 4.393505 Li Mg As 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Mg 0.250000 0.250000 0.250000 As

0.067619

-1.169931

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.11712 0. 0. ] [ 0. 0. 0. 0. -0.11712 0. ] [ 0. 0. 0. 0. 0. -0.11712]]

mp-31455

VSbRu

3

-43m

216

55.213673

Full Formula (V1 Sb1 Ru1) Reduced Formula: VSbRu abc : 4.274191 4.274191 4.274191 angles: 60.000004 60.000006 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 V 0 0 0 1 Ru 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5

#generated using pymatgen data_VSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27419053 _cell_length_b 4.27419054 _cell_length_c 4.27419054 _cell_angle_alpha 59.99999999 _cell_angle_beta 59.99999994 _cell_angle_gamma 59.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSbRu _chemical_formula_sum 'V1 Sb1 Ru1' _cell_volume 55.2136727938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V1 1 0.000000 0.000000 0.000000 1 Ru Ru2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31455', u'point_group': u'-43m', u'volume': 55.213672793780965, u'kpoint_density': 2000, u'formula': u'VSbRu', u'poscar': u'V1 Sb1 Ru1\n1.0\n3.701558 0.000000 2.137095\n1.233853 3.489862 2.137095\n0.000000 0.000000 4.274191\nV Ru Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27419053\n_cell_length_b 4.27419054\n_cell_length_c 4.27419054\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999994\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSbRu\n_chemical_formula_sum 'V1 Sb1 Ru1'\n_cell_volume 55.2136727938\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}

V1 Sb1 Ru1 1.0 3.701558 0.000000 2.137095 1.233853 3.489862 2.137095 0.000000 0.000000 4.274191 V Ru Sb 1 1 1 direct 0.000000 0.000000 0.000000 V 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb

1.238672

0.092956

[1.0, 1.0, 1.0]

[[0. 0. 0. 2.14544333 0. 0. ] [0. 0. 0. 0. 2.14544333 0. ] [0. 0. 0. 0. 0. 2.14544333]]

mp-31451

ZrCoBi

3

-43m

216

60.651247

Full Formula (Zr1 Co1 Bi1) Reduced Formula: ZrCoBi abc : 4.410132 4.410132 4.410132 angles: 60.000001 59.999998 60.000006 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Co 0.25 0.25 0.25 1 Zr 0 0 0 2 Bi 0.5 0.5 0.5

#generated using pymatgen data_ZrCoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41013188 _cell_length_b 4.41013188 _cell_length_c 4.41013188 _cell_angle_alpha 59.99999998 _cell_angle_beta 59.99999999 _cell_angle_gamma 60.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoBi _chemical_formula_sum 'Zr1 Co1 Bi1' _cell_volume 60.6512466548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co1 1 0.250000 0.250000 0.250000 1 Zr Zr2 1 0.000000 0.000000 0.000000 1 Bi Bi3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31451', u'point_group': u'-43m', u'volume': 60.65124665476022, u'kpoint_density': 2000, u'formula': u'ZrCoBi', u'poscar': u'Zr1 Co1 Bi1\n1.0\n3.819286 0.000000 2.205066\n1.273095 3.600858 2.205066\n0.000000 0.000000 4.410132\nCo Zr Bi\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Bi\n', u'structure': u"#generated using pymatgen\ndata_ZrCoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41013188\n_cell_length_b 4.41013188\n_cell_length_c 4.41013188\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoBi\n_chemical_formula_sum 'Zr1 Co1 Bi1'\n_cell_volume 60.6512466548\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.250000 0.250000 1\n Zr Zr2 1 0.000000 0.000000 0.000000 1\n Bi Bi3 1 0.500000 0.500000 0.500000 1\n"}

Zr1 Co1 Bi1 1.0 3.819286 0.000000 2.205066 1.273095 3.600858 2.205066 0.000000 0.000000 4.410132 Co Zr Bi 1 1 1 direct 0.250000 0.250000 0.250000 Co 0.000000 0.000000 0.000000 Zr 0.500000 0.500000 0.500000 Bi

0.395647

-0.402692

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.68528 0. 0. ] [ 0. 0. 0. 0. -0.68528 0. ] [ 0. 0. 0. 0. 0. -0.68528]]

mp-31454

TaSbRu

3

-43m

216

59.395593

Full Formula (Ta1 Sb1 Ru1) Reduced Formula: TaSbRu abc : 4.379486 4.379486 4.379485 angles: 59.999999 59.999999 59.999994 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ru 0.25 0.25 0.25 1 Sb 0.5 0.5 0.5 2 Ta 0 0 0

#generated using pymatgen data_TaSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37948530 _cell_length_b 4.37948530 _cell_length_c 4.37948530 _cell_angle_alpha 59.99999998 _cell_angle_beta 60.00000003 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSbRu _chemical_formula_sum 'Ta1 Sb1 Ru1' _cell_volume 59.3955927884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru1 1 0.250000 0.250000 0.250000 1 Sb Sb2 1 0.500000 0.500000 0.500000 1 Ta Ta3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31454', u'point_group': u'-43m', u'volume': 59.395592788449356, u'kpoint_density': 2000, u'formula': u'TaSbRu', u'poscar': u'Ta1 Sb1 Ru1\n1.0\n3.792746 0.000000 2.189743\n1.264249 3.575835 2.189743\n0.000000 0.000000 4.379485\nRu Sb Ta\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Ta\n', u'structure': u"#generated using pymatgen\ndata_TaSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37948530\n_cell_length_b 4.37948530\n_cell_length_c 4.37948530\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbRu\n_chemical_formula_sum 'Ta1 Sb1 Ru1'\n_cell_volume 59.3955927884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Ta Ta3 1 0.000000 0.000000 0.000000 1\n"}

Ta1 Sb1 Ru1 1.0 3.792746 0.000000 2.189743 1.264249 3.575835 2.189743 0.000000 0.000000 4.379485 Ru Sb Ta 1 1 1 direct 0.250000 0.250000 0.250000 Ru 0.500000 0.500000 0.500000 Sb 0.000000 0.000000 0.000000 Ta

0.670725

-0.173456

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -1.16173 0. 0. ] [ 0. 0. 0. 0. -1.16173 0. ] [ 0. 0. 0. 0. 0. -1.16173]]

mp-16314

TmSbPt

3

-43m

216

70.669429

Full Formula (Tm1 Sb1 Pt1) Reduced Formula: TmSbPt abc : 4.640686 4.640686 4.640686 angles: 59.999999 60.000000 59.999995 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Tm 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_TmSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64068610 _cell_length_b 4.64068610 _cell_length_c 4.64068609 _cell_angle_alpha 59.99999997 _cell_angle_beta 59.99999998 _cell_angle_gamma 60.00000002 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmSbPt _chemical_formula_sum 'Tm1 Sb1 Pt1' _cell_volume 70.6694287077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Tm Tm2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16314', u'point_group': u'-43m', u'volume': 70.6694287076589, u'kpoint_density': 2000, u'formula': u'TmSbPt', u'poscar': u'Tm1 Sb1 Pt1\n1.0\n4.018952 0.000000 2.320343\n1.339651 3.789104 2.320343\n0.000000 0.000000 4.640686\nSb Tm Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TmSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64068610\n_cell_length_b 4.64068610\n_cell_length_c 4.64068609\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmSbPt\n_chemical_formula_sum 'Tm1 Sb1 Pt1'\n_cell_volume 70.6694287077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Tm Tm2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Tm1 Sb1 Pt1 1.0 4.018952 0.000000 2.320343 1.339651 3.789104 2.320343 0.000000 0.000000 4.640686 Sb Tm Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Tm 0.250000 0.250000 0.250000 Pt

0.29222

-0.53429

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.50614 0. 0. ] [0. 0. 0. 0. 0.50614 0. ] [0. 0. 0. 0. 0. 0.50614]]

mp-16327

DySbPt

3

-43m

216

72.375228

Full Formula (Dy1 Sb1 Pt1) Reduced Formula: DySbPt abc : 4.677728 4.677728 4.677728 angles: 60.000001 59.999998 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Dy 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_DySbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67772817 _cell_length_b 4.67772817 _cell_length_c 4.67772817 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999996 _cell_angle_gamma 59.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySbPt _chemical_formula_sum 'Dy1 Sb1 Pt1' _cell_volume 72.3752279917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Dy Dy2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16327', u'point_group': u'-43m', u'volume': 72.3752279917447, u'kpoint_density': 2000, u'formula': u'DySbPt', u'poscar': u'Dy1 Sb1 Pt1\n1.0\n4.051031 0.000000 2.338864\n1.350344 3.819349 2.338864\n0.000000 0.000000 4.677728\nSb Dy Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_DySbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67772817\n_cell_length_b 4.67772817\n_cell_length_c 4.67772817\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySbPt\n_chemical_formula_sum 'Dy1 Sb1 Pt1'\n_cell_volume 72.3752279917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Dy Dy2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Dy1 Sb1 Pt1 1.0 4.051031 0.000000 2.338864 1.350344 3.819349 2.338864 0.000000 0.000000 4.677728 Sb Dy Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Dy 0.250000 0.250000 0.250000 Pt

0.200779

-0.697282

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.34776 0. 0. ] [ 0. 0. 0. 0. -0.34776 0. ] [ 0. 0. 0. 0. 0. -0.34776]]

mp-16329

ErSbPt

3

-43m

216

71.269541

Full Formula (Er1 Sb1 Pt1) Reduced Formula: ErSbPt abc : 4.653785 4.653786 4.653785 angles: 59.999997 59.999994 59.999999 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Er 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_ErSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65378504 _cell_length_b 4.65378504 _cell_length_c 4.65378505 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000001 _cell_angle_gamma 60.00000007 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbPt _chemical_formula_sum 'Er1 Sb1 Pt1' _cell_volume 71.2695409671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Er Er2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16329', u'point_group': u'-43m', u'volume': 71.26954096713627, u'kpoint_density': 2000, u'formula': u'ErSbPt', u'poscar': u'Er1 Sb1 Pt1\n1.0\n4.030296 0.000000 2.326893\n1.343432 3.799800 2.326893\n0.000000 0.000000 4.653785\nSb Er Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ErSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65378504\n_cell_length_b 4.65378504\n_cell_length_c 4.65378505\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPt\n_chemical_formula_sum 'Er1 Sb1 Pt1'\n_cell_volume 71.2695409671\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Er Er2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Er1 Sb1 Pt1 1.0 4.030296 0.000000 2.326893 1.343432 3.799800 2.326893 0.000000 0.000000 4.653785 Sb Er Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Er 0.250000 0.250000 0.250000 Pt

0.203926

-0.690527

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.35321 0. 0. ] [ 0. 0. 0. 0. -0.35321 0. ] [ 0. 0. 0. 0. 0. -0.35321]]

mp-7173

ScSbPt

3

-43m

216

65.312399

Full Formula (Sc1 Sb1 Pt1) Reduced Formula: ScSbPt abc : 4.520330 4.520331 4.520331 angles: 60.000006 60.000002 60.000005 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0.5 0.5 1 Sb 0 0 0 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_ScSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52033073 _cell_length_b 4.52033073 _cell_length_c 4.52033073 _cell_angle_alpha 60.00000008 _cell_angle_beta 60.00000008 _cell_angle_gamma 60.00000009 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbPt _chemical_formula_sum 'Sc1 Sb1 Pt1' _cell_volume 65.3123990524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc1 1 0.500000 0.500000 0.500000 1 Sb Sb2 1 0.000000 0.000000 0.000000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7173', u'point_group': u'-43m', u'volume': 65.31239905238792, u'kpoint_density': 2000, u'formula': u'ScSbPt', u'poscar': u'Sc1 Sb1 Pt1\n1.0\n3.914721 0.000000 2.260165\n1.304907 3.690835 2.260165\n0.000000 0.000000 4.520331\nSc Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ScSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52033073\n_cell_length_b 4.52033073\n_cell_length_c 4.52033073\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000008\n_cell_angle_gamma 60.00000009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPt\n_chemical_formula_sum 'Sc1 Sb1 Pt1'\n_cell_volume 65.3123990524\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Sc1 Sb1 Pt1 1.0 3.914721 0.000000 2.260165 1.304907 3.690835 2.260165 0.000000 0.000000 4.520331 Sc Sb Pt 1 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Sb 0.250000 0.250000 0.250000 Pt

0.15895

-0.798739

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.27531 0. 0. ] [ 0. 0. 0. 0. -0.27531 0. ] [ 0. 0. 0. 0. 0. -0.27531]]

mp-567636

VFeSb

3

-43m

216

48.507613

Full Formula (V1 Fe1 Sb1) Reduced Formula: VFeSb abc : 4.093627 4.093628 4.093627 angles: 59.999997 59.999994 60.000003 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 V 0 0 0 1 Fe 0.25 0.25 0.25 2 Sb 0.5 0.5 0.5

#generated using pymatgen data_VFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09362726 _cell_length_b 4.09362728 _cell_length_c 4.09362702 _cell_angle_alpha 60.00000211 _cell_angle_beta 60.00000194 _cell_angle_gamma 60.00000613 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSb _chemical_formula_sum 'V1 Fe1 Sb1' _cell_volume 48.5076125789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V1 1 0.000000 0.000000 0.000000 1 Fe Fe2 1 0.250000 0.250000 0.250000 1 Sb Sb3 1 0.500000 0.500000 0.500000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567636', u'point_group': u'-43m', u'volume': 48.50761257892213, u'kpoint_density': 2000, u'formula': u'VFeSb', u'poscar': u'V1 Fe1 Sb1\n1.0\n3.545185 0.000000 2.046814\n1.181728 3.342433 2.046814\n0.000000 0.000000 4.093627\nV Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09362726\n_cell_length_b 4.09362728\n_cell_length_c 4.09362702\n_cell_angle_alpha 60.00000211\n_cell_angle_beta 60.00000194\n_cell_angle_gamma 60.00000613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeSb\n_chemical_formula_sum 'V1 Fe1 Sb1'\n_cell_volume 48.5076125789\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Fe Fe2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}

V1 Fe1 Sb1 1.0 3.545185 0.000000 2.046814 1.181728 3.342433 2.046814 0.000000 0.000000 4.093627 V Fe Sb 1 1 1 direct 0.000000 0.000000 0.000000 V 0.250000 0.250000 0.250000 Fe 0.500000 0.500000 0.500000 Sb

2.125692

0.3275

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -3.68180667 0. 0. ] [ 0. 0. 0. 0. -3.68180667 0. ] [ 0. 0. 0. 0. 0. -3.68180667]]

mp-16376

HoSbPt

3

-43m

216

71.75444

Full Formula (Ho1 Sb1 Pt1) Reduced Formula: HoSbPt abc : 4.664316 4.664316 4.664316 angles: 60.000000 59.999999 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Ho 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_HoSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66431556 _cell_length_b 4.66431556 _cell_length_c 4.66431557 _cell_angle_alpha 60.00000001 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000005 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSbPt _chemical_formula_sum 'Ho1 Sb1 Pt1' _cell_volume 71.7544396817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb1 1 0.000000 0.000000 0.000000 1 Ho Ho2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16376', u'point_group': u'-43m', u'volume': 71.75443968167924, u'kpoint_density': 2000, u'formula': u'HoSbPt', u'poscar': u'Ho1 Sb1 Pt1\n1.0\n4.039416 0.000000 2.332158\n1.346472 3.808398 2.332158\n0.000000 0.000000 4.664316\nSb Ho Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_HoSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66431556\n_cell_length_b 4.66431556\n_cell_length_c 4.66431557\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbPt\n_chemical_formula_sum 'Ho1 Sb1 Pt1'\n_cell_volume 71.7544396817\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Ho Ho2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Ho1 Sb1 Pt1 1.0 4.039416 0.000000 2.332158 1.346472 3.808398 2.332158 0.000000 0.000000 4.664316 Sb Ho Pt 1 1 1 direct 0.000000 0.000000 0.000000 Sb 0.500000 0.500000 0.500000 Ho 0.250000 0.250000 0.250000 Pt

0.199215

-0.700678

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.34505 0. 0. ] [ 0. 0. 0. 0. -0.34505 0. ] [ 0. 0. 0. 0. 0. -0.34505]]

mp-567422

GdNiBi

3

-43m

216

69.639015

Full Formula (Gd1 Ni1 Bi1) Reduced Formula: GdNiBi abc : 4.618021 4.618021 4.618020 angles: 60.000004 60.000008 60.000001 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Gd 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Bi 0 0 0

#generated using pymatgen data_GdNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61802086 _cell_length_b 4.61802057 _cell_length_c 4.61802041 _cell_angle_alpha 60.00000110 _cell_angle_beta 60.00000317 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNiBi _chemical_formula_sum 'Gd1 Ni1 Bi1' _cell_volume 69.6390147559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Bi Bi3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567422', u'point_group': u'-43m', u'volume': 69.6390147558872, u'kpoint_density': 2000, u'formula': u'GdNiBi', u'poscar': u'Gd1 Ni1 Bi1\n1.0\n3.999324 0.000000 2.309010\n1.333108 3.770598 2.309010\n0.000000 0.000000 4.618020\nGd Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_GdNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61802086\n_cell_length_b 4.61802057\n_cell_length_c 4.61802041\n_cell_angle_alpha 60.00000110\n_cell_angle_beta 60.00000317\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNiBi\n_chemical_formula_sum 'Gd1 Ni1 Bi1'\n_cell_volume 69.6390147559\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}

Gd1 Ni1 Bi1 1.0 3.999324 0.000000 2.309010 1.333108 3.770598 2.309010 0.000000 0.000000 4.618020 Gd Ni Bi 1 1 1 direct 0.500000 0.500000 0.500000 Gd 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Bi

0.091743

-1.037427

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.15890333 0. 0. ] [0. 0. 0. 0. 0.15890333 0. ] [0. 0. 0. 0. 0. 0.15890333]]

mp-568269

TmNiBi

3

-43m

216

66.360148

Full Formula (Tm1 Ni1 Bi1) Reduced Formula: TmNiBi abc : 4.544375 4.544374 4.544374 angles: 60.000001 60.000004 60.000000 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Tm 0.5 0.5 0.5 1 Ni 0.25 0.25 0.25 2 Bi 0 0 0

#generated using pymatgen data_TmNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54437445 _cell_length_b 4.54437470 _cell_length_c 4.54437417 _cell_angle_alpha 60.00000378 _cell_angle_beta 60.00000199 _cell_angle_gamma 59.99999887 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmNiBi _chemical_formula_sum 'Tm1 Ni1 Bi1' _cell_volume 66.3601475604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm1 1 0.500000 0.500000 0.500000 1 Ni Ni2 1 0.250000 0.250000 0.250000 1 Bi Bi3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-568269', u'point_group': u'-43m', u'volume': 66.36014756036495, u'kpoint_density': 2000, u'formula': u'TmNiBi', u'poscar': u'Tm1 Ni1 Bi1\n1.0\n3.935544 0.000000 2.272187\n1.311848 3.710466 2.272187\n0.000000 0.000000 4.544374\nTm Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_TmNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54437445\n_cell_length_b 4.54437470\n_cell_length_c 4.54437417\n_cell_angle_alpha 60.00000378\n_cell_angle_beta 60.00000199\n_cell_angle_gamma 59.99999887\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiBi\n_chemical_formula_sum 'Tm1 Ni1 Bi1'\n_cell_volume 66.3601475604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}

Tm1 Ni1 Bi1 1.0 3.935544 0.000000 2.272187 1.311848 3.710466 2.272187 0.000000 0.000000 4.544374 Tm Ni Bi 1 1 1 direct 0.500000 0.500000 0.500000 Tm 0.250000 0.250000 0.250000 Ni 0.000000 0.000000 0.000000 Bi

0.166302

-0.779103

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.28804333 0. 0. ] [0. 0. 0. 0. 0.28804333 0. ] [0. 0. 0. 0. 0. 0.28804333]]

mp-11390

LiGaSi

3

-43m

216

50.997614

Full Formula (Li1 Ga1 Si1) Reduced Formula: LiGaSi abc : 4.162507 4.162507 4.162507 angles: 60.000007 60.000007 60.000009 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Si 0.5 0.5 0.5 2 Ga 0.25 0.25 0.25

#generated using pymatgen data_LiGaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16250676 _cell_length_b 4.16250676 _cell_length_c 4.16250676 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000002 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaSi _chemical_formula_sum 'Li1 Ga1 Si1' _cell_volume 50.9976140897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li1 1 0.000000 0.000000 0.000000 1 Si Si2 1 0.500000 0.500000 0.500000 1 Ga Ga3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11390', u'point_group': u'-43m', u'volume': 50.997614089729936, u'kpoint_density': 2000, u'formula': u'LiGaSi', u'poscar': u'Li1 Ga1 Si1\n1.0\n3.604837 0.000000 2.081253\n1.201612 3.398673 2.081253\n0.000000 0.000000 4.162507\nLi Si Ga\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ga\n', u'structure': u"#generated using pymatgen\ndata_LiGaSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16250676\n_cell_length_b 4.16250676\n_cell_length_c 4.16250676\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSi\n_chemical_formula_sum 'Li1 Ga1 Si1'\n_cell_volume 50.9976140897\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.500000 0.500000 0.500000 1\n Ga Ga3 1 0.250000 0.250000 0.250000 1\n"}

Li1 Ga1 Si1 1.0 3.604837 0.000000 2.081253 1.201612 3.398673 2.081253 0.000000 0.000000 4.162507 Li Si Ga 1 1 1 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Si 0.250000 0.250000 0.250000 Ga

0.063584

-1.196652

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.11013 0. 0. ] [ 0. 0. 0. 0. -0.11013 0. ] [ 0. 0. 0. 0. 0. -0.11013]]

mp-11520

YNiSb

3

-43m

216

64.422465

Full Formula (Y1 Ni1 Sb1) Reduced Formula: YNiSb abc : 4.499705 4.499705 4.499706 angles: 59.999996 59.999996 59.999998 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ni 0.25 0.25 0.25 1 Y 0.5 0.5 0.5 2 Sb 0 0 0

#generated using pymatgen data_YNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49970572 _cell_length_b 4.49970571 _cell_length_c 4.49970571 _cell_angle_alpha 59.99999996 _cell_angle_beta 59.99999998 _cell_angle_gamma 60.00000001 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiSb _chemical_formula_sum 'Y1 Ni1 Sb1' _cell_volume 64.4224646622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni1 1 0.250000 0.250000 0.250000 1 Y Y2 1 0.500000 0.500000 0.500000 1 Sb Sb3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11520', u'point_group': u'-43m', u'volume': 64.42246466223851, u'kpoint_density': 2000, u'formula': u'YNiSb', u'poscar': u'Y1 Ni1 Sb1\n1.0\n3.896859 0.000000 2.249853\n1.298953 3.673994 2.249853\n0.000000 0.000000 4.499706\nNi Y Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_YNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49970572\n_cell_length_b 4.49970571\n_cell_length_c 4.49970571\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiSb\n_chemical_formula_sum 'Y1 Ni1 Sb1'\n_cell_volume 64.4224646622\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Y Y2 1 0.500000 0.500000 0.500000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}

Y1 Ni1 Sb1 1.0 3.896859 0.000000 2.249853 1.298953 3.673994 2.249853 0.000000 0.000000 4.499706 Ni Y Sb 1 1 1 direct 0.250000 0.250000 0.250000 Ni 0.500000 0.500000 0.500000 Y 0.000000 0.000000 0.000000 Sb

0.232449

-0.633672

[1.0, 1.0, 1.0]

[[ 0. 0. 0. -0.40261333 0. 0. ] [ 0. 0. 0. 0. -0.40261333 0. ] [ 0. 0. 0. 0. 0. -0.40261333]]

mp-30847

TiSnPt

3

-43m

216

60.504118

Full Formula (Ti1 Sn1 Pt1) Reduced Formula: TiSnPt abc : 4.406562 4.406563 4.406563 angles: 60.000008 60.000002 60.000007 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Ti 0 0 0 1 Sn 0.5 0.5 0.5 2 Pt 0.25 0.25 0.25

#generated using pymatgen data_TiSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40656294 _cell_length_b 4.40656294 _cell_length_c 4.40656294 _cell_angle_alpha 59.99999997 _cell_angle_beta 60.00000000 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnPt _chemical_formula_sum 'Ti1 Sn1 Pt1' _cell_volume 60.5041180354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti1 1 0.000000 0.000000 0.000000 1 Sn Sn2 1 0.500000 0.500000 0.500000 1 Pt Pt3 1 0.250000 0.250000 0.250000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30847', u'point_group': u'-43m', u'volume': 60.50411803536023, u'kpoint_density': 2000, u'formula': u'TiSnPt', u'poscar': u'Ti1 Sn1 Pt1\n1.0\n3.816195 0.000000 2.203281\n1.272065 3.597944 2.203281\n0.000000 0.000000 4.406563\nTi Sn Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TiSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40656294\n_cell_length_b 4.40656294\n_cell_length_c 4.40656294\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnPt\n_chemical_formula_sum 'Ti1 Sn1 Pt1'\n_cell_volume 60.5041180354\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}

Ti1 Sn1 Pt1 1.0 3.816195 0.000000 2.203281 1.272065 3.597944 2.203281 0.000000 0.000000 4.406563 Ti Sn Pt 1 1 1 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.500000 Sn 0.250000 0.250000 0.250000 Pt

0.092503

-1.033844

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.16022 0. 0. ] [0. 0. 0. 0. 0.16022 0. ] [0. 0. 0. 0. 0. 0.16022]]

mp-19886

ThSnPt

3

-43m

216

79.311171

Full Formula (Th1 Sn1 Pt1) Reduced Formula: ThSnPt abc : 4.822620 4.822620 4.822621 angles: 60.000002 60.000003 59.999997 Sites (3) # SP a b c --- ---- ---- ---- ---- 0 Sn 0.5 0.5 0.5 1 Pt 0.25 0.25 0.25 2 Th 0 0 0

#generated using pymatgen data_ThSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82262085 _cell_length_b 4.82262084 _cell_length_c 4.82262085 _cell_angle_alpha 60.00000002 _cell_angle_beta 60.00000006 _cell_angle_gamma 60.00000004 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSnPt _chemical_formula_sum 'Th1 Sn1 Pt1' _cell_volume 79.3111706147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn1 1 0.500000 0.500000 0.500000 1 Pt Pt2 1 0.250000 0.250000 0.250000 1 Th Th3 1 0.000000 0.000000 0.000000 1

{u'nsites': 3, u'space_group': 216, u'material_id': u'mp-19886', u'point_group': u'-43m', u'volume': 79.31117061467606, u'kpoint_density': 2000, u'formula': u'ThSnPt', u'poscar': u'Th1 Sn1 Pt1\n1.0\n4.176512 0.000000 2.411310\n1.392171 3.937653 2.411310\n0.000000 0.000000 4.822621\nSn Pt Th\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82262085\n_cell_length_b 4.82262084\n_cell_length_c 4.82262085\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSnPt\n_chemical_formula_sum 'Th1 Sn1 Pt1'\n_cell_volume 79.3111706147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.500000 0.500000 0.500000 1\n Pt Pt2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}

Th1 Sn1 Pt1 1.0 4.176512 0.000000 2.411310 1.392171 3.937653 2.411310 0.000000 0.000000 4.822621 Sn Pt Th 1 1 1 direct 0.500000 0.500000 0.500000 Sn 0.250000 0.250000 0.250000 Pt 0.000000 0.000000 0.000000 Th

0.282732

-0.548625

[1.0, 1.0, 1.0]

[[0. 0. 0. 0.48970667 0. 0. ] [0. 0. 0. 0. 0.48970667 0. ] [0. 0. 0. 0. 0. 0.48970667]]

Field	Role	Description	Units
material_id	input	Materials Project ID
formula	input	Material composition
nsites	input	Number of sites in the unit cell
point_group	input	String denoting the point group of the structure
space_group	input	Space group number
volume	input	Volume of relaxed structure	Cubic Angstroms
structure	input	Pymatgen structure representation of material
eij_max	target	Maximum longitudinal piezoelectric modulus	C/m2
log(eij_max)	target	Log10 of eij_max	C/m2
v_max	target	Crystallographic direction, corresponding to maxim
piezoelectric_tensor	target	Tensor, describing piezoelectric behavior (IEEE-fo	C/m2
cif	input	Material structure in CIF format
meta	input	Summary of material metadata
poscar	input	Material structure in POSCAR format

Datasets:

foundry-ml
/

piezoelectric_tensor_v1-1

A database to enable discovery and design of piezoelectric materials

Dataset Information

Fields

Splits

Usage

With Foundry-ML (recommended for materials science workflows)

With HuggingFace Datasets

Citation

License