c-bone/ogdb_clean · Datasets at Hugging Face

Database stringclasses 3 values	Material ID stringlengths 4 28	Reduced Formula stringlengths 1 25	CIF stringlengths 761 8.78k
OQMD	903683	MnBiMo	data_[Mn4Bi4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0321] _cell_length_b [6.0321] _cell_length_c [6.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBiMo] _chemical_formula_sum '[Mn4 Bi4 Mo4]' _cell_volume [219.4839] _cell_formula_units_Z [4] 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 [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1533864	PmWC	data_[Pm2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0729] _cell_length_b [4.0729] _cell_length_c [6.3401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmWC] _chemical_formula_sum '[Pm2 W2 C2]' _cell_volume [105.1746] _cell_formula_units_Z [2] 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 [ Pm Pm0 2 0.0000 0.5000 0.6255 1 W W1 2 0.0000 0.5000 0.0982 1 C C2 2 0.0000 0.0000 0.0000 1 ]
NOMAD	-CX1YPKXLlb05d0qmcijdYYJYcrp	HfC3	data_[Hf1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4048] _cell_length_b [3.4048] _cell_length_c [3.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfC3] _chemical_formula_sum '[Hf1 C3]' _cell_volume [37.9916] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 C C1 2 0.0000 0.5000 0.5000 1 C C2 1 0.5000 0.5000 0.0000 1 ]
NOMAD	572zxL6guGCdCfUPcOkf2yc1Y-l-	MgReSi2	data_[Mg1Re1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2339] _cell_length_b [4.2339] _cell_length_c [3.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgReSi2] _chemical_formula_sum '[Mg1 Re1 Si2]' _cell_volume [58.3634] _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 Mg0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 ]
OQMD	534583	AcTb2Cu	data_[Ac4Tb8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6762] _cell_length_b [7.6762] _cell_length_c [7.6762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcTb2Cu] _chemical_formula_sum '[Ac4 Tb8 Cu4]' _cell_volume [452.3103] _cell_formula_units_Z [4] 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 [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
OQMD	509603	Eu2HfHg	data_[Eu8Hf4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6175] _cell_length_b [7.6175] _cell_length_c [7.6175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2HfHg] _chemical_formula_sum '[Eu8 Hf4 Hg4]' _cell_volume [442.0105] _cell_formula_units_Z [4] 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 [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	-L_PZTtPl9jPNNtTZgvprZR4u8Kt	Bi2SbAu	data_[Bi4Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7846] _cell_length_b [4.7846] _cell_length_c [9.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Bi2SbAu] _chemical_formula_sum '[Bi4 Sb2 Au2]' _cell_volume [218.1817] _cell_formula_units_Z [2] 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 [ Bi Bi0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.2500 1 ]
NOMAD	pj6CjKnw_QdW3a4USmaX5Q77NBhw	AsPRh	data_[As4P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8618] _cell_length_b [5.8618] _cell_length_c [5.8618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsPRh] _chemical_formula_sum '[As4 P4 Rh4]' _cell_volume [201.4181] _cell_formula_units_Z [4] 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 [ As As0 4 0.0000 0.0000 0.5000 1 P P1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	nZtFAe-WZ2inXGAQH4puz5_x1BoB	TaZn2Se	data_[Ta3Zn6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0880] _cell_length_b [3.0880] _cell_length_c [25.5175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaZn2Se] _chemical_formula_sum '[Ta3 Zn6 Se3]' _cell_volume [210.7350] _cell_formula_units_Z [3] 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 [ Ta Ta0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2474 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
NOMAD	0bUN6v0w9nnzMkIkfU6sBXtWphlQ	La2HfMn	data_[La4Hf2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1650] _cell_length_b [10.0005] _cell_length_c [3.2864] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2HfMn] _chemical_formula_sum '[La4 Hf2 Mn2]' _cell_volume [189.5660] _cell_formula_units_Z [2] 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 [ La La0 4 0.2500 0.2500 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.5000 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 ]
OQMD	1381301	TbTlHgTe3	data_[Tb2Tl2Hg2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7414] _cell_length_b [4.4414] _cell_length_c [11.0667] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5024] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbTlHgTe3] _chemical_formula_sum '[Tb2 Tl2 Hg2 Te6]' _cell_volume [409.7631] _cell_formula_units_Z [2] 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 [ Tb Tb0 2 0.3106 0.7500 0.8581 1 Tl Tl1 2 0.2583 0.2500 0.2876 1 Hg Hg2 2 0.0832 0.2500 0.6187 1 Te Te3 2 0.0618 0.2500 0.8667 1 Te Te4 2 0.2592 0.7500 0.5559 1 Te Te5 2 0.4441 0.7500 0.1457 1 ]
OQMD	1026058	TbSnAsO	data_[Tb2Sn2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.6063] _cell_length_b [5.6063] _cell_length_c [5.2833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbSnAsO] _chemical_formula_sum '[Tb2 Sn2 As2 O2]' _cell_volume [166.0568] _cell_formula_units_Z [2] 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 [ Tb Tb0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.9924 1 As As2 2 0.0000 0.5000 0.4902 1 O O3 2 0.0000 0.0000 0.0000 1 ]
NOMAD	w_D1fe9Tb_t5BoGyucwxeGrmAHrW	LaMgPb2	data_[La2Mg2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9633] _cell_length_b [3.8816] _cell_length_c [6.4091] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3357] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaMgPb2] _chemical_formula_sum '[La2 Mg2 Pb4]' _cell_volume [241.1765] _cell_formula_units_Z [2] 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 [ La La0 2 0.0000 0.5000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2378 0.5000 0.7084 1 ]
NOMAD	OChV4BURO5aRmy1vR0oV8aqP77TS	TlCoSi2	data_[Tl2Co2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.9236] _cell_length_b [4.3666] _cell_length_c [7.3794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlCoSi2] _chemical_formula_sum '[Tl2 Co2 Si4]' _cell_volume [126.4289] _cell_formula_units_Z [2] 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 [ Tl Tl0 2 0.0000 0.0000 0.4750 1 Co Co1 2 0.0000 0.5000 0.1738 1 Si Si2 2 0.0000 0.0000 0.0401 1 Si Si3 2 0.0000 0.5000 0.8110 1 ]
NOMAD	2nBUh-USm8o8U0Ufi57lLYRxcFA5	TaSiAg	data_[Ta1Si1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4130] _cell_length_b [4.4130] _cell_length_c [2.8683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TaSiAg] _chemical_formula_sum '[Ta1 Si1 Ag1]' _cell_volume [48.3747] _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 [ Ta Ta0 1 0.6667 0.3333 0.5000 1 Si Si1 1 0.3333 0.6667 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
OQMD	1734160	Sr(CoSb)2	data_[Sr1Co2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2322] _cell_length_b [4.2322] _cell_length_c [7.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr(CoSb)2] _chemical_formula_sum '[Sr1 Co2 Sb2]' _cell_volume [116.3434] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.3333 0.6667 0.6271 1 Sb Sb2 2 0.3333 0.6667 0.2993 1 ]
NOMAD	o-YmxId9My_S8iFUp75aCXu1IuI0	TaAl2Si	data_[Ta4Al8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3575] _cell_length_b [6.3575] _cell_length_c [6.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaAl2Si] _chemical_formula_sum '[Ta4 Al8 Si4]' _cell_volume [256.9566] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]
OQMD	1629239	Hf2ZnGa(CoIr)2	data_[Hf2Zn1Ga1Co2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3870] _cell_length_b [4.3870] _cell_length_c [6.1889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Hf2ZnGa(CoIr)2] _chemical_formula_sum '[Hf2 Zn1 Ga1 Co2 Ir2]' _cell_volume [119.1095] _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 [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Co Co4 2 0.0000 0.5000 0.7507 1 Ir Ir5 2 0.0000 0.5000 0.2474 1 ]
OQMD	828577	YbCePu	data_[Yb4Ce4Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3216] _cell_length_b [7.3216] _cell_length_c [7.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCePu] _chemical_formula_sum '[Yb4 Ce4 Pu4]' _cell_volume [392.4730] _cell_formula_units_Z [4] 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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Pu Pu2 4 0.2500 0.2500 0.2500 1 ]
OQMD	499530	MgPb2Au	data_[Mg4Pb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1960] _cell_length_b [7.1960] _cell_length_c [7.1960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgPb2Au] _chemical_formula_sum '[Mg4 Pb8 Au4]' _cell_volume [372.6331] _cell_formula_units_Z [4] 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 Mg0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
NOMAD	LgRsSx6kPYKlBTMst1PiVz-7ngG2	W2Au	data_[W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.1834] _cell_length_b [3.1834] _cell_length_c [6.1247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [W2Au] _chemical_formula_sum '[W2 Au1]' _cell_volume [53.7532] _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 [ W W0 2 0.3333 0.6667 0.3587 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
NOMAD	ta1rw3a48Ot9ZuusQdo_zpOaXVla	MoIrPbW	data_[Mo4Ir4Pb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5253] _cell_length_b [6.5253] _cell_length_c [6.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoIrPbW] _chemical_formula_sum '[Mo4 Ir4 Pb4 W4]' _cell_volume [277.8468] _cell_formula_units_Z [4] 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 [ Mo Mo0 4 0.2500 0.2500 0.7500 1 Ir Ir1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]
OQMD	821185	TaTiNiSb	data_[Ta4Ti4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4405] _cell_length_b [6.4405] _cell_length_c [6.4405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiNiSb] _chemical_formula_sum '[Ta4 Ti4 Ni4 Sb4]' _cell_volume [267.1557] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
OQMD	1229755	LuHf	data_[Lu1Hf1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3315] _cell_length_b [3.3315] _cell_length_c [5.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuHf] _chemical_formula_sum '[Lu1 Hf1]' _cell_volume [50.2085] _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 [ Lu Lu0 1 0.3333 0.6667 0.0000 1 Hf Hf1 1 0.6667 0.3333 0.5000 1 ]
NOMAD	-ZA_YXStH0j4A5jEXOR5PFadvwcO	MnW2Se	data_[Mn2W4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0858] _cell_length_b [4.3905] _cell_length_c [8.7911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnW2Se] _chemical_formula_sum '[Mn2 W4 Se2]' _cell_volume [119.1033] _cell_formula_units_Z [2] 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 [ Mn Mn0 2 0.0000 0.5000 0.0000 1 W W1 4 0.0000 0.0000 0.2470 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
OQMD	494251	HoSn2Rh	data_[Ho4Sn8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9644] _cell_length_b [6.9644] _cell_length_c [6.9644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoSn2Rh] _chemical_formula_sum '[Ho4 Sn8 Rh4]' _cell_volume [337.7893] _cell_formula_units_Z [4] 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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	35OwSyUsHekkS3YjK1Yti04VgYcf	Pd2PtW	data_[Pd4Pt2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4829] _cell_length_b [8.0837] _cell_length_c [2.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pd2PtW] _chemical_formula_sum '[Pd4 Pt2 W2]' _cell_volume [123.6410] _cell_formula_units_Z [2] 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 Pd0 4 0.2500 0.2500 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.5000 1 ]
OQMD	1213009	V(NiAs)2	data_[V2Ni4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8133] _cell_length_b [3.8133] _cell_length_c [9.9700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V(NiAs)2] _chemical_formula_sum '[V2 Ni4 As4]' _cell_volume [144.9752] _cell_formula_units_Z [2] 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 V0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.3804 1 ]
NOMAD	NvAkcbiG3VRKrvqkeLvzg0XJCv87	ZnCoSn	data_[Zn2Co2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2308] _cell_length_b [3.3821] _cell_length_c [8.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZnCoSn] _chemical_formula_sum '[Zn2 Co2 Sn2]' _cell_volume [93.5799] _cell_formula_units_Z [2] 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 Zn0 2 0.0000 0.0000 0.3493 1 Co Co1 2 0.0000 0.0000 0.9910 1 Sn Sn2 2 0.0000 0.0000 0.6596 1 ]
MP	mp-779654	Na3Nb6O11	data_[Na3Nb6O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2124] _cell_length_b [6.2124] _cell_length_c [8.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na3Nb6O11] _chemical_formula_sum '[Na3 Nb6 O11]' _cell_volume [269.3897] _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 [ Na Na0 2 0.3333 0.6667 0.5715 1 Na Na1 1 0.0000 0.0000 0.5000 1 Nb Nb2 6 0.1576 0.3152 0.1469 1 O O3 6 0.1511 0.3023 0.7094 1 O O4 3 0.0000 0.5000 0.0000 1 O O5 2 0.3333 0.6667 0.2809 1 ]
OQMD	1096180	BaVAsO	data_[Ba2V2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4069] _cell_length_b [7.3149] _cell_length_c [6.4472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BaVAsO] _chemical_formula_sum '[Ba2 V2 As2 O2]' _cell_volume [207.8355] _cell_formula_units_Z [2] 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 [ Ba Ba0 2 0.0000 0.2835 0.9394 1 V V1 2 0.5000 0.1019 0.5281 1 As As2 2 0.0000 0.2601 0.4431 1 O O3 2 0.5000 0.1045 0.8435 1 ]
NOMAD	TZTJkK889IGudmw_TZs9qrqNkhGZ	CdMo2Pd	data_[Cd2Mo4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3011] _cell_length_b [4.7083] _cell_length_c [8.8266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdMo2Pd] _chemical_formula_sum '[Cd2 Mo4 Pd2]' _cell_volume [137.1910] _cell_formula_units_Z [2] 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 Cd0 2 0.0000 0.5000 0.2514 1 Mo Mo1 2 0.0000 0.0000 0.0273 1 Mo Mo2 2 0.0000 0.5000 0.7330 1 Pd Pd3 2 0.0000 0.0000 0.4883 1 ]
OQMD	395624	NaMg2Bi	data_[Na4Mg8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4718] _cell_length_b [7.4718] _cell_length_c [7.4718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaMg2Bi] _chemical_formula_sum '[Na4 Mg8 Bi4]' _cell_volume [417.1412] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
NOMAD	yRkRu6FT8LstzWErfkwNynikykjT	HgSb2Ru	data_[Hg2Sb4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1970] _cell_length_b [5.0764] _cell_length_c [8.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HgSb2Ru] _chemical_formula_sum '[Hg2 Sb4 Ru2]' _cell_volume [174.9901] _cell_formula_units_Z [2] 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 [ Hg Hg0 2 0.0000 0.5000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.2782 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
NOMAD	0Qmmfgo7tN8DGMhO7XOp7NbXzXnI	Sc2TiRe	data_[Sc4Ti2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3096] _cell_length_b [4.9474] _cell_length_c [9.4883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Sc2TiRe] _chemical_formula_sum '[Sc4 Ti2 Re2]' _cell_volume [155.3596] _cell_formula_units_Z [2] 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 Sc0 2 0.0000 0.0000 0.0379 1 Sc Sc1 2 0.0000 0.5000 0.7335 1 Ti Ti2 2 0.0000 0.0000 0.4646 1 Re Re3 2 0.0000 0.5000 0.2639 1 ]
OQMD	380169	AlAs2Pb	data_[Al4As8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0204] _cell_length_b [7.0204] _cell_length_c [7.0204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlAs2Pb] _chemical_formula_sum '[Al4 As8 Pb4]' _cell_volume [346.0028] _cell_formula_units_Z [4] 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 Al0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
OQMD	307707	RbPu	data_[Rb1Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6695] _cell_length_b [4.6695] _cell_length_c [4.6695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbPu] _chemical_formula_sum '[Rb1 Pu1]' _cell_volume [101.8119] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 ]
NOMAD	p7RtPba2Ia_DieQ0TQhbCS2JN10I	NaCaTaRu	data_[Na4Ca4Ta4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7324] _cell_length_b [6.7324] _cell_length_c [6.7324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCaTaRu] _chemical_formula_sum '[Na4 Ca4 Ta4 Ru4]' _cell_volume [305.1504] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	cQo5b9-sDGdaV1vo0BHJN9Kyg8yI	SrVNiPt	data_[Sr4V4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4551] _cell_length_b [6.4551] _cell_length_c [6.4551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrVNiPt] _chemical_formula_sum '[Sr4 V4 Ni4 Pt4]' _cell_volume [268.9772] _cell_formula_units_Z [4] 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 [ Sr Sr0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	n2zbzR9UVqP78tEzK2YdUaYYMWDp	BeTc2Ni	data_[Be3Tc6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6401] _cell_length_b [2.6401] _cell_length_c [24.8710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTc2Ni] _chemical_formula_sum '[Be3 Tc6 Ni3]' _cell_volume [150.1247] _cell_formula_units_Z [3] 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 Be0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 6 0.0000 0.0000 0.2480 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 ]
NOMAD	N1f7OuwKGiEYE0EjUzXbBKEDN0gv	MgFe2Os	data_[Mg1Fe2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.6001] _cell_length_b [4.1994] _cell_length_c [5.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgFe2Os] _chemical_formula_sum '[Mg1 Fe2 Os1]' _cell_volume [55.3263] _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 Mg0 1 0.5000 0.5000 0.0000 1 Fe Fe1 2 0.2598 0.0000 0.2694 1 Os Os2 1 0.0000 0.5000 0.5000 1 ]
NOMAD	LEO3jPxo3CMn1riTqK4JY92xUuG1	Y5Co3	data_[Y10Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5377] _cell_length_b [10.4144] _cell_length_c [4.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y5Co3] _chemical_formula_sum '[Y10 Co6]' _cell_volume [354.8113] _cell_formula_units_Z [2] 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 [ Y Y0 4 0.2045 0.5000 0.5000 1 Y Y1 4 0.2500 0.2500 0.0000 1 Y Y2 2 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.1880 0.5000 1 Co Co4 2 0.0000 0.5000 0.0000 1 ]
NOMAD	qZVmLQWntAdcsYdePDd0pULtqnD7	KRe2Au	data_[K1Re2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8342] _cell_length_b [3.7426] _cell_length_c [8.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KRe2Au] _chemical_formula_sum '[K1 Re2 Au1]' _cell_volume [87.4382] _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 [ K K0 1 0.5328 0.5000 0.7449 1 Re Re1 1 0.0461 0.0000 0.0853 1 Re Re2 1 0.4437 0.5000 0.2264 1 Au Au3 1 0.9774 0.0000 0.4433 1 ]
NOMAD	92mqzO7_gN8aNDC8lrm04XrKfGgM	FeNi2Au	data_[Fe2Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.6601] _cell_length_b [3.8694] _cell_length_c [7.3559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [FeNi2Au] _chemical_formula_sum '[Fe2 Ni4 Au2]' _cell_volume [104.1748] _cell_formula_units_Z [2] 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 Fe0 2 0.0000 0.5000 0.2220 1 Ni Ni1 2 0.0000 0.0000 0.9990 1 Ni Ni2 2 0.0000 0.5000 0.7755 1 Au Au3 2 0.0000 0.0000 0.5035 1 ]
NOMAD	8SPeNl8CwMxvwgLMN11IaiqXIVgD	BaZn2In	data_[Ba1Zn2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.1118] _cell_length_b [4.3949] _cell_length_c [6.5275] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaZn2In] _chemical_formula_sum '[Ba1 Zn2 In1]' _cell_volume [112.6639] _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 [ Ba Ba0 1 0.5270 0.0000 0.4589 1 Zn Zn1 1 0.8466 0.0000 0.9958 1 Zn Zn2 1 0.8922 0.5000 0.1907 1 In In3 1 0.2343 0.5000 0.8546 1 ]
NOMAD	nj4dNEJmHmimTDuY1a8AS7MvCN_h	ZrTe2Ir	data_[Zr1Te2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3173] _cell_length_b [3.3173] _cell_length_c [8.9691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTe2Ir] _chemical_formula_sum '[Zr1 Te2 Ir1]' _cell_volume [98.6982] _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 [ Zr Zr0 1 0.0000 0.0000 0.5524 1 Te Te1 1 0.0000 0.0000 0.9171 1 Te Te2 1 0.5000 0.5000 0.3098 1 Ir Ir3 1 0.5000 0.5000 0.7207 1 ]
OQMD	878163	CaHoRe	data_[Ca4Ho4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8648] _cell_length_b [6.8648] _cell_length_c [6.8648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaHoRe] _chemical_formula_sum '[Ca4 Ho4 Re4]' _cell_volume [323.5064] _cell_formula_units_Z [4] 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 [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
MP	mp-1225817	DyFe2Co2B	data_[Dy4Fe8Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.0418] _cell_length_b [8.7928] _cell_length_c [6.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [DyFe2Co2B] _chemical_formula_sum '[Dy4 Fe8 Co8 B4]' _cell_volume [303.3659] _cell_formula_units_Z [4] 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 [ Dy Dy0 2 0.0000 0.5000 0.5063 1 Dy Dy1 2 0.0000 0.5000 0.9976 1 Fe Fe2 4 0.0000 0.1678 0.9972 1 Fe Fe3 4 0.2500 0.2500 0.2868 1 Co Co4 4 0.2500 0.2500 0.7111 1 Co Co5 2 0.0000 0.0000 0.2873 1 Co Co6 2 0.0000 0.0000 0.7125 1 B B7 4 0.0000 0.1661 0.5031 1 ]
OQMD	849869	AcPaNi	data_[Ac4Pa4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8022] _cell_length_b [6.8022] _cell_length_c [6.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPaNi] _chemical_formula_sum '[Ac4 Pa4 Ni4]' _cell_volume [314.7367] _cell_formula_units_Z [4] 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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 ]
OQMD	1046170	CrGe2Pd	data_[Cr4Ge8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3823] _cell_length_b [6.3823] _cell_length_c [6.3823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGe2Pd] _chemical_formula_sum '[Cr4 Ge8 Pd4]' _cell_volume [259.9706] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
NOMAD	BFxiJ7cZ9kUZ6JTHadKvmHaVwpu-	NaZrTiGa	data_[Na4Zr4Ti4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7156] _cell_length_b [6.7156] _cell_length_c [6.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaZrTiGa] _chemical_formula_sum '[Na4 Zr4 Ti4 Ga4]' _cell_volume [302.8673] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
NOMAD	bDdnpkd7LLQ8htxSeE9UD8aXIRNu	Be2TlBr	data_[Be2Tl1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2345] _cell_length_b [3.3244] _cell_length_c [5.8371] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Be2TlBr] _chemical_formula_sum '[Be2 Tl1 Br1]' _cell_volume [81.8735] _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 Be0 1 0.1401 0.5000 0.6881 1 Be Be1 1 0.9106 0.0000 0.9071 1 Tl Tl2 1 0.9444 0.5000 0.2475 1 Br Br3 1 0.5048 0.0000 0.6572 1 ]
NOMAD	rp1_KZqxk26HfO49DnFOsgqneIji	In2HgP	data_[In2Hg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9883] _cell_length_b [4.0160] _cell_length_c [8.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [In2HgP] _chemical_formula_sum '[In2 Hg1 P1]' _cell_volume [98.9931] _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 [ In In0 2 0.3597 0.0000 0.2754 1 Hg Hg1 1 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
NOMAD	nAQDEx3tcmuaY8-cDl8EpDAIpaKl	Cd2BMo	data_[Cd4B2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9522] _cell_length_b [3.3112] _cell_length_c [6.5595] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd2BMo] _chemical_formula_sum '[Cd4 B2 Mo2]' _cell_volume [143.4540] _cell_formula_units_Z [2] 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 Cd0 2 0.0455 0.0000 0.0421 1 Cd Cd1 2 0.2393 0.0000 0.7016 1 B B2 2 0.2624 0.5000 0.3869 1 Mo Mo3 2 0.4528 0.0000 0.3694 1 ]
NOMAD	0iUw-UG5eeQZ2PQB--XIfwl3-3ku	MgCdOs2	data_[Mg2Cd2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4036] _cell_length_b [4.4036] _cell_length_c [6.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgCdOs2] _chemical_formula_sum '[Mg2 Cd2 Os4]' _cell_volume [128.0877] _cell_formula_units_Z [2] 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 Mg0 2 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
OQMD	1739529	Fe2ReO6	data_[Fe4Re2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.5999] _cell_length_b [4.5999] _cell_length_c [9.0368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Fe2ReO6] _chemical_formula_sum '[Fe4 Re2 O12]' _cell_volume [191.2107] _cell_formula_units_Z [2] 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 Fe0 4 0.0000 0.0000 0.3324 1 Re Re1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1974 0.8026 0.1593 1 O O3 4 0.2084 0.7916 0.5000 1 ]
NOMAD	AwtzSo44_db0zZZfXI0FFtSO1FfX	HfAlV2	data_[Hf2Al2V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3752] _cell_length_b [2.8654] _cell_length_c [4.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1685] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HfAlV2] _chemical_formula_sum '[Hf2 Al2 V4]' _cell_volume [129.9579] _cell_formula_units_Z [2] 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 [ Hf Hf0 2 0.2550 0.5000 0.2530 1 Al Al1 2 0.0074 0.5000 0.5177 1 V V2 2 0.2452 0.0000 0.7396 1 V V3 2 0.4925 0.5000 0.9896 1 ]
NOMAD	-Nfs_TrIZQekLHURGeJtLjg4SuaT	KMn2Au	data_[K2Mn4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1636] _cell_length_b [3.1496] _cell_length_c [6.8770] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KMn2Au] _chemical_formula_sum '[K2 Mn4 Au2]' _cell_volume [197.0860] _cell_formula_units_Z [2] 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 [ K K0 2 0.0000 0.5000 0.0000 1 Mn Mn1 4 0.2286 0.5000 0.6483 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
NOMAD	3ZC2k_xZJlkEMAC7BRKozJ7_JnnU	Ta4VSe	data_[Ta16V4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7259] _cell_length_b [7.7259] _cell_length_c [7.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4VSe] _chemical_formula_sum '[Ta16 V4 Se4]' _cell_volume [461.1615] _cell_formula_units_Z [4] 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 [ Ta Ta0 16 0.1237 0.1237 0.6237 1 V V1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	8M7RhWJKjkuzlQZOB1PMBaxjh0Z9	Ta2AlPb	data_[Ta8Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7847] _cell_length_b [6.7847] _cell_length_c [6.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2AlPb] _chemical_formula_sum '[Ta8 Al4 Pb4]' _cell_volume [312.3143] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
NOMAD	-04rzXMeUOA68BGUn0kg5I2-3a-H	ZrAlTlW	data_[Zr4Al4Tl4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7273] _cell_length_b [6.7273] _cell_length_c [6.7273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlTlW] _chemical_formula_sum '[Zr4 Al4 Tl4 W4]' _cell_volume [304.4516] _cell_formula_units_Z [4] 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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
OQMD	509005	RbNdEu2	data_[Rb4Nd4Eu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0885] _cell_length_b [9.0885] _cell_length_c [9.0885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbNdEu2] _chemical_formula_sum '[Rb4 Nd4 Eu8]' _cell_volume [750.7132] _cell_formula_units_Z [4] 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 [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Eu Eu2 8 0.2500 0.2500 0.2500 1 ]
NOMAD	rC--Ox_6VgflrucUA1WqgyAvyzHy	Ga2Sn	data_[Ga4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0606] _cell_length_b [5.0606] _cell_length_c [5.9740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ga2Sn] _chemical_formula_sum '[Ga4 Sn2]' _cell_volume [132.4946] _cell_formula_units_Z [2] 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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 Sn Sn2 2 0.3333 0.6667 0.7500 1 ]
NOMAD	IIzdlZtW2LFq66wK8G_I_vS6A9YJ	TaTiMoAu	data_[Ta4Ti4Mo4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4754] _cell_length_b [6.4754] _cell_length_c [6.4754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiMoAu] _chemical_formula_sum '[Ta4 Ti4 Mo4 Au4]' _cell_volume [271.5197] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
OQMD	1415276	ErSnTe3Au	data_[Er4Sn4Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8483] _cell_length_b [4.3564] _cell_length_c [12.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErSnTe3Au] _chemical_formula_sum '[Er4 Sn4 Te12 Au4]' _cell_volume [707.1207] _cell_formula_units_Z [4] 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 [ Er Er0 4 0.0410 0.2500 0.6898 1 Sn Sn1 4 0.1996 0.2500 0.9678 1 Te Te2 4 0.0227 0.7500 0.8635 1 Te Te3 4 0.0880 0.2500 0.4334 1 Te Te4 4 0.2248 0.7500 0.1714 1 Au Au5 4 0.2312 0.7500 0.8091 1 ]
OQMD	540970	TmRe2Pt	data_[Tm4Re8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4506] _cell_length_b [6.4506] _cell_length_c [6.4506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmRe2Pt] _chemical_formula_sum '[Tm4 Re8 Pt4]' _cell_volume [268.4140] _cell_formula_units_Z [4] 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 Tm0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
OQMD	353823	LiCrO3	data_[Li1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5820] _cell_length_b [3.5820] _cell_length_c [4.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCrO3] _chemical_formula_sum '[Li1 Cr1 O3]' _cell_volume [53.1225] _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 Li0 1 0.5000 0.5000 0.8632 1 Cr Cr1 1 0.0000 0.0000 0.5423 1 O O2 2 0.0000 0.5000 0.6694 1 O O3 1 0.0000 0.0000 0.1557 1 ]
OQMD	1041642	LiAgPbAu	data_[Li4Ag4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7969] _cell_length_b [6.7969] _cell_length_c [6.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAgPbAu] _chemical_formula_sum '[Li4 Ag4 Pb4 Au4]' _cell_volume [314.0072] _cell_formula_units_Z [4] 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 Li0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
OQMD	784576	NbCrAsIr	data_[Nb4Cr4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2239] _cell_length_b [6.2239] _cell_length_c [6.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCrAsIr] _chemical_formula_sum '[Nb4 Cr4 As4 Ir4]' _cell_volume [241.0964] _cell_formula_units_Z [4] 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 Nb0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
NOMAD	adL41rUZfH-B7_HSDc0GT2aujh3W	Y2TaZn	data_[Y4Ta2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3617] _cell_length_b [5.1476] _cell_length_c [10.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Y2TaZn] _chemical_formula_sum '[Y4 Ta2 Zn2]' _cell_volume [187.3859] _cell_formula_units_Z [2] 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 [ Y Y0 2 0.0000 0.0000 0.9867 1 Y Y1 2 0.0000 0.5000 0.7813 1 Ta Ta2 2 0.0000 0.5000 0.2136 1 Zn Zn3 2 0.0000 0.0000 0.5184 1 ]
NOMAD	inzRD28fjao5B5rIvsyueQDBxIXz	MgV2Pd	data_[Mg1V2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6922] _cell_length_b [4.1570] _cell_length_c [5.5048] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgV2Pd] _chemical_formula_sum '[Mg1 V2 Pd1]' _cell_volume [60.2733] _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 Mg0 1 0.5122 0.0000 0.5077 1 V V1 1 0.0035 0.0000 0.0158 1 V V2 1 0.7867 0.5000 0.2281 1 Pd Pd3 1 0.1977 0.5000 0.7484 1 ]
OQMD	1444054	Tl4CO4	data_[Tl8C2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.4333] _cell_length_b [5.4333] _cell_length_c [11.4429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tl4CO4] _chemical_formula_sum '[Tl8 C2 O8]' _cell_volume [337.7987] _cell_formula_units_Z [2] 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 [ Tl Tl0 8 0.2192 0.2192 0.3579 1 C C1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1513 0.1513 0.0710 1 ]
OQMD	528267	CdGaNi2	data_[Cd4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0201] _cell_length_b [6.0201] _cell_length_c [6.0201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdGaNi2] _chemical_formula_sum '[Cd4 Ga4 Ni8]' _cell_volume [218.1833] _cell_formula_units_Z [4] 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 Cd0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
NOMAD	4HvxcOLuj_tv3WRLKU0kGHmoZ_sb	BeAs2Cl	data_[Be1As2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4351] _cell_length_b [3.4351] _cell_length_c [7.0948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeAs2Cl] _chemical_formula_sum '[Be1 As2 Cl1]' _cell_volume [83.7168] _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 Be0 1 0.0000 0.0000 0.4593 1 As As1 1 0.0000 0.0000 0.1165 1 As As2 1 0.5000 0.5000 0.2509 1 Cl Cl3 1 0.5000 0.5000 0.6733 1 ]
NOMAD	EMl1TV97LpvxR5Eo2G3s23NpWPLJ	Pd2RhPb	data_[Pd2Rh1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1148] _cell_length_b [4.7899] _cell_length_c [4.7212] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pd2RhPb] _chemical_formula_sum '[Pd2 Rh1 Pb1]' _cell_volume [70.3838] _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 Pd0 2 0.2405 0.0000 0.2572 1 Rh Rh1 1 0.0000 0.5000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
OQMD	577281	SrSmEu	data_[Sr4Sm4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5830] _cell_length_b [8.5830] _cell_length_c [8.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrSmEu] _chemical_formula_sum '[Sr4 Sm4 Eu4]' _cell_volume [632.2849] _cell_formula_units_Z [4] 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 [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	xCp8AWT6wL8l0hPa9RDPBtHDAZXj	MnHg2Br	data_[Mn2Hg4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1262] _cell_length_b [4.1262] _cell_length_c [11.9924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnHg2Br] _chemical_formula_sum '[Mn2 Hg4 Br2]' _cell_volume [204.1728] _cell_formula_units_Z [2] 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 [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
NOMAD	a0PPicVXb8c3K96oUsvzqJ4VlYhZ	TlSn2Ir	data_[Tl1Sn2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0689] _cell_length_b [3.5486] _cell_length_c [7.0475] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2617] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TlSn2Ir] _chemical_formula_sum '[Tl1 Sn2 Ir1]' _cell_volume [99.0448] _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 [ Tl Tl0 1 0.6813 0.0000 0.5032 1 Sn Sn1 1 0.0096 0.0000 0.1073 1 Sn Sn2 1 0.2959 0.5000 0.7528 1 Ir Ir3 1 0.5132 0.5000 0.1368 1 ]
OQMD	421033	CaGe2Rh	data_[Ca4Ge8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5773] _cell_length_b [6.5773] _cell_length_c [6.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaGe2Rh] _chemical_formula_sum '[Ca4 Ge8 Rh4]' _cell_volume [284.5369] _cell_formula_units_Z [4] 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 [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	mP4s3uM1oy5Hb1ggi7STneCFqQSD	Cu2ReSi	data_[Cu2Re1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6311] _cell_length_b [3.9193] _cell_length_c [5.1811] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cu2ReSi] _chemical_formula_sum '[Cu2 Re1 Si1]' _cell_volume [51.6867] _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 [ Si Si0 1 0.0447 0.5000 0.7282 1 Cu Cu1 1 0.2077 0.0000 0.0192 1 Re Re2 1 0.4466 0.0000 0.5355 1 Cu Cu3 1 0.8010 0.5000 0.2171 1 ]
NOMAD	vMs6s5oG8jwnyRI4idJAuVpXE1wZ	TaBeTl2	data_[Ta1Be1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9900] _cell_length_b [2.9900] _cell_length_c [9.6492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaBeTl2] _chemical_formula_sum '[Ta1 Be1 Tl2]' _cell_volume [86.2653] _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 [ Ta Ta0 1 0.5000 0.5000 0.6937 1 Be Be1 1 0.0000 0.0000 0.5415 1 Tl Tl2 1 0.0000 0.0000 0.9599 1 Tl Tl3 1 0.5000 0.5000 0.3049 1 ]
NOMAD	b3Berpa_-U7js1bP4-H_sf86ciKl	Ca2BiMo	data_[Ca4Bi2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8522] _cell_length_b [3.7603] _cell_length_c [5.3778] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2BiMo] _chemical_formula_sum '[Ca4 Bi2 Mo2]' _cell_volume [217.2686] _cell_formula_units_Z [2] 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 [ Ca Ca0 2 0.0168 0.0000 0.0275 1 Ca Ca1 2 0.2296 0.0000 0.7178 1 Bi Bi2 2 0.2812 0.5000 0.2683 1 Mo Mo3 2 0.4724 0.0000 0.4864 1 ]
NOMAD	_yZErt6yafqOjZfaR_Z-ytvqjQ0m	CdSnB2	data_[Cd1Sn1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.9388] _cell_length_b [3.1659] _cell_length_c [5.6386] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9035] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CdSnB2] _chemical_formula_sum '[Cd1 Sn1 B2]' _cell_volume [66.9087] _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 Cd0 1 0.4671 0.0000 0.5670 1 Sn Sn1 1 0.7881 0.5000 0.1914 1 B B2 1 0.1007 0.0000 0.8591 1 B B3 1 0.1441 0.5000 0.8824 1 ]
NOMAD	eKkDLmIIcykalAySyftAns07btkh	TlSb2Pb	data_[Tl4Sb8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7737] _cell_length_b [7.7737] _cell_length_c [7.7737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlSb2Pb] _chemical_formula_sum '[Tl4 Sb8 Pb4]' _cell_volume [469.7601] _cell_formula_units_Z [4] 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 [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
NOMAD	Hg8z6zv5-JJBaYLYchFTxkDQYfEQ	K2TcBi	data_[K6Tc3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6971] _cell_length_b [4.6971] _cell_length_c [25.9689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2TcBi] _chemical_formula_sum '[K6 Tc3 Bi3]' _cell_volume [496.1844] _cell_formula_units_Z [3] 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 [ K K0 3 0.0000 0.0000 0.7813 1 K K1 3 0.0000 0.0000 0.9673 1 Tc Tc2 3 0.0000 0.0000 0.5416 1 Bi Bi3 3 0.0000 0.0000 0.2065 1 ]
OQMD	477443	CrInB2	data_[Cr4In4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7686] _cell_length_b [5.7686] _cell_length_c [5.7686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrInB2] _chemical_formula_sum '[Cr4 In4 B8]' _cell_volume [191.9564] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2500 0.2500 0.2500 1 ]
NOMAD	uZiwOWMkoshXpdpS_ki4Lg1mUpax	ScAlTlGa	data_[Sc4Al4Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9647] _cell_length_b [6.9647] _cell_length_c [6.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScAlTlGa] _chemical_formula_sum '[Sc4 Al4 Tl4 Ga4]' _cell_volume [337.8345] _cell_formula_units_Z [4] 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 Sc0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 ]
NOMAD	4e02_o5BWQcX99TTSdS8DVV4zEDo	CdNiP4	data_[Cd4Ni4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2910] _cell_length_b [7.2910] _cell_length_c [7.2910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdNiP4] _chemical_formula_sum '[Cd4 Ni4 P16]' _cell_volume [387.5767] _cell_formula_units_Z [4] 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 Cd0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 P P2 16 0.1337 0.1337 0.6337 1 ]
NOMAD	DhQ0lgwLdTiDklOSTy11uutj4fK-	MgAl	data_[Mg6Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8754] _cell_length_b [3.0294] _cell_length_c [7.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgAl] _chemical_formula_sum '[Mg6 Al6]' _cell_volume [236.7014] _cell_formula_units_Z [6] 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 Mg0 2 0.0343 0.0000 0.5949 1 Mg Mg1 2 0.1923 0.5000 0.3478 1 Mg Mg2 2 0.2134 0.5000 0.9478 1 Al Al3 2 0.3263 0.0000 0.6961 1 Al Al4 2 0.4069 0.0000 0.2517 1 Al Al5 2 0.4935 0.5000 0.9951 1 ]
MP	mp-684711	Zr3S4	data_[Zr30S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [61.1981] _cell_length_b [3.5683] _cell_length_c [6.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr3S4] _chemical_formula_sum '[Zr30 S40]' _cell_volume [1390.9412] _cell_formula_units_Z [10] 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 [ Zr Zr0 4 0.0500 0.5000 0.6467 1 Zr Zr1 4 0.0503 0.0000 0.1533 1 Zr Zr2 4 0.0993 0.5000 0.2970 1 Zr Zr3 4 0.1500 0.5000 0.9349 1 Zr Zr4 4 0.1504 0.0000 0.4608 1 Zr Zr5 4 0.2000 0.5000 0.5916 1 Zr Zr6 4 0.2495 0.0000 0.7181 1 Zr Zr7 2 0.0000 0.5000 0.0000 1 S S8 4 0.0238 0.0000 0.8095 1 S S9 4 0.0245 0.5000 0.3265 1 S S10 4 0.0754 0.5000 0.9691 1 S S11 4 0.0765 0.0000 0.4953 1 S S12 4 0.1240 0.5000 0.6226 1 S S13 4 0.1241 0.0000 0.1109 1 S S14 4 0.1747 0.5000 0.2689 1 S S15 4 0.1773 0.0000 0.7945 1 S S16 4 0.2221 0.0000 0.3910 1 S S17 4 0.2265 0.5000 0.9155 1 ]
NOMAD	O_pjHK6rE5bdDZv77PpP8DF6cPOc	TcAu2Se	data_[Tc1Au2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7487] _cell_length_b [4.2407] _cell_length_c [6.0488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TcAu2Se] _chemical_formula_sum '[Tc1 Au2 Se1]' _cell_volume [70.5069] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Au Au1 2 0.0000 0.0000 0.2636 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]
NOMAD	dCqsO-7YBqVHsmRLoJf1lWaHgI7O	B2PbCl	data_[B8Pb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5171] _cell_length_b [6.5171] _cell_length_c [6.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [B2PbCl] _chemical_formula_sum '[B8 Pb4 Cl4]' _cell_volume [276.7988] _cell_formula_units_Z [4] 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 B0 8 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	ncAGCz3NjNZ4463ZdpoRgCoP7tb4	SmB2	data_[Sm4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [3.1691] _cell_length_b [6.3612] _cell_length_c [10.0169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [SmB2] _chemical_formula_sum '[Sm4 B8]' _cell_volume [201.9311] _cell_formula_units_Z [4] 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 [ Sm Sm0 4 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.0000 0.2673 1 ]
NOMAD	iLNAHMFXWZrcUXWaWrSWB98HZ5lf	TlBiCl2	data_[Tl1Bi1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4809] _cell_length_b [5.3812] _cell_length_c [6.2892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlBiCl2] _chemical_formula_sum '[Tl1 Bi1 Cl2]' _cell_volume [117.8066] _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 [ Tl Tl0 1 0.0000 0.0000 0.4073 1 Bi Bi1 1 0.5000 0.5000 0.8582 1 Cl Cl2 1 0.0000 0.0000 0.9181 1 Cl Cl3 1 0.5000 0.5000 0.3163 1 ]
OQMD	920776	NaTbCe	data_[Na4Tb4Ce4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5616] _cell_length_b [7.5616] _cell_length_c [7.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTbCe] _chemical_formula_sum '[Na4 Tb4 Ce4]' _cell_volume [432.3539] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.2500 0.2500 0.7500 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Ce Ce2 4 0.0000 0.0000 0.0000 1 ]
NOMAD	kygvgi4SSagVTv5OYuuik-qY_mcr	RhPbBr2	data_[Rh2Pb2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5469] _cell_length_b [6.3747] _cell_length_c [9.2105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [RhPbBr2] _chemical_formula_sum '[Rh2 Pb2 Br4]' _cell_volume [208.2553] _cell_formula_units_Z [2] 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 Rh0 2 0.0000 0.5000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.5000 1 Br Br2 4 0.0000 0.0000 0.1916 1 ]
OQMD	289584	MgCd5	data_[Mg2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.1698] _cell_length_b [3.1539] _cell_length_c [15.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgCd5] _chemical_formula_sum '[Mg2 Cd10]' _cell_volume [260.7959] _cell_formula_units_Z [2] 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 Mg0 2 0.0000 0.0000 0.7784 1 Cd Cd1 2 0.0000 0.0000 0.1123 1 Cd Cd2 2 0.0000 0.0000 0.4424 1 Cd Cd3 2 0.5000 0.0000 0.0002 1 Cd Cd4 2 0.5000 0.0000 0.3321 1 Cd Cd5 2 0.5000 0.0000 0.6679 1 ]
NOMAD	GI78EdRFXR9i4C-7QL9Xtfp1QgtW	TcBiRh	data_[Tc2Bi2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0929] _cell_length_b [3.0929] _cell_length_c [11.6912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TcBiRh] _chemical_formula_sum '[Tc2 Bi2 Rh2]' _cell_volume [111.8391] _cell_formula_units_Z [2] 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 [ Tc Tc0 2 0.0000 0.0000 0.6865 1 Bi Bi1 2 0.0000 0.0000 0.0024 1 Rh Rh2 2 0.0000 0.0000 0.3110 1 ]
NOMAD	QX7bApXZJvh2wISYRA8H-RaiSzFm	GeTeBr2	data_[Ge2Te2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7608] _cell_length_b [4.7608] _cell_length_c [9.1562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GeTeBr2] _chemical_formula_sum '[Ge2 Te2 Br4]' _cell_volume [207.5313] _cell_formula_units_Z [2] 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 [ Ge Ge0 2 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.5000 0.2500 1 ]
OQMD	783327	CrBiOsW	data_[Cr4Bi4Os4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4151] _cell_length_b [6.4151] _cell_length_c [6.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrBiOsW] _chemical_formula_sum '[Cr4 Bi4 Os4 W4]' _cell_volume [264.0031] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 ]

OQMD

903683

MnBiMo

data_[Mn4Bi4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0321] _cell_length_b [6.0321] _cell_length_c [6.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBiMo] _chemical_formula_sum '[Mn4 Bi4 Mo4]' _cell_volume [219.4839] _cell_formula_units_Z [4] 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 [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1533864

PmWC

data_[Pm2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0729] _cell_length_b [4.0729] _cell_length_c [6.3401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmWC] _chemical_formula_sum '[Pm2 W2 C2]' _cell_volume [105.1746] _cell_formula_units_Z [2] 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 [ Pm Pm0 2 0.0000 0.5000 0.6255 1 W W1 2 0.0000 0.5000 0.0982 1 C C2 2 0.0000 0.0000 0.0000 1 ]

NOMAD

-CX1YPKXLlb05d0qmcijdYYJYcrp

HfC3

data_[Hf1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4048] _cell_length_b [3.4048] _cell_length_c [3.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfC3] _chemical_formula_sum '[Hf1 C3]' _cell_volume [37.9916] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 C C1 2 0.0000 0.5000 0.5000 1 C C2 1 0.5000 0.5000 0.0000 1 ]

NOMAD

572zxL6guGCdCfUPcOkf2yc1Y-l-

MgReSi2

data_[Mg1Re1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2339] _cell_length_b [4.2339] _cell_length_c [3.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgReSi2] _chemical_formula_sum '[Mg1 Re1 Si2]' _cell_volume [58.3634] _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 Mg0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 ]

OQMD

534583

AcTb2Cu

data_[Ac4Tb8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6762] _cell_length_b [7.6762] _cell_length_c [7.6762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcTb2Cu] _chemical_formula_sum '[Ac4 Tb8 Cu4]' _cell_volume [452.3103] _cell_formula_units_Z [4] 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 [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]

OQMD

509603

Eu2HfHg

data_[Eu8Hf4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6175] _cell_length_b [7.6175] _cell_length_c [7.6175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2HfHg] _chemical_formula_sum '[Eu8 Hf4 Hg4]' _cell_volume [442.0105] _cell_formula_units_Z [4] 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 [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

-L_PZTtPl9jPNNtTZgvprZR4u8Kt

Bi2SbAu

data_[Bi4Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7846] _cell_length_b [4.7846] _cell_length_c [9.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Bi2SbAu] _chemical_formula_sum '[Bi4 Sb2 Au2]' _cell_volume [218.1817] _cell_formula_units_Z [2] 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 [ Bi Bi0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.2500 1 ]

NOMAD

pj6CjKnw_QdW3a4USmaX5Q77NBhw

AsPRh

data_[As4P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8618] _cell_length_b [5.8618] _cell_length_c [5.8618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsPRh] _chemical_formula_sum '[As4 P4 Rh4]' _cell_volume [201.4181] _cell_formula_units_Z [4] 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 [ As As0 4 0.0000 0.0000 0.5000 1 P P1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

nZtFAe-WZ2inXGAQH4puz5_x1BoB

TaZn2Se

data_[Ta3Zn6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0880] _cell_length_b [3.0880] _cell_length_c [25.5175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaZn2Se] _chemical_formula_sum '[Ta3 Zn6 Se3]' _cell_volume [210.7350] _cell_formula_units_Z [3] 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 [ Ta Ta0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2474 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]

NOMAD

0bUN6v0w9nnzMkIkfU6sBXtWphlQ

La2HfMn

data_[La4Hf2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1650] _cell_length_b [10.0005] _cell_length_c [3.2864] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2HfMn] _chemical_formula_sum '[La4 Hf2 Mn2]' _cell_volume [189.5660] _cell_formula_units_Z [2] 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 [ La La0 4 0.2500 0.2500 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.5000 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 ]

OQMD

1381301

TbTlHgTe3

data_[Tb2Tl2Hg2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7414] _cell_length_b [4.4414] _cell_length_c [11.0667] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5024] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbTlHgTe3] _chemical_formula_sum '[Tb2 Tl2 Hg2 Te6]' _cell_volume [409.7631] _cell_formula_units_Z [2] 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 [ Tb Tb0 2 0.3106 0.7500 0.8581 1 Tl Tl1 2 0.2583 0.2500 0.2876 1 Hg Hg2 2 0.0832 0.2500 0.6187 1 Te Te3 2 0.0618 0.2500 0.8667 1 Te Te4 2 0.2592 0.7500 0.5559 1 Te Te5 2 0.4441 0.7500 0.1457 1 ]

OQMD

1026058

TbSnAsO

data_[Tb2Sn2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.6063] _cell_length_b [5.6063] _cell_length_c [5.2833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbSnAsO] _chemical_formula_sum '[Tb2 Sn2 As2 O2]' _cell_volume [166.0568] _cell_formula_units_Z [2] 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 [ Tb Tb0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.9924 1 As As2 2 0.0000 0.5000 0.4902 1 O O3 2 0.0000 0.0000 0.0000 1 ]

NOMAD

w_D1fe9Tb_t5BoGyucwxeGrmAHrW

LaMgPb2

data_[La2Mg2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9633] _cell_length_b [3.8816] _cell_length_c [6.4091] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3357] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaMgPb2] _chemical_formula_sum '[La2 Mg2 Pb4]' _cell_volume [241.1765] _cell_formula_units_Z [2] 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 [ La La0 2 0.0000 0.5000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2378 0.5000 0.7084 1 ]

NOMAD

OChV4BURO5aRmy1vR0oV8aqP77TS

TlCoSi2

data_[Tl2Co2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.9236] _cell_length_b [4.3666] _cell_length_c [7.3794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlCoSi2] _chemical_formula_sum '[Tl2 Co2 Si4]' _cell_volume [126.4289] _cell_formula_units_Z [2] 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 [ Tl Tl0 2 0.0000 0.0000 0.4750 1 Co Co1 2 0.0000 0.5000 0.1738 1 Si Si2 2 0.0000 0.0000 0.0401 1 Si Si3 2 0.0000 0.5000 0.8110 1 ]

NOMAD

2nBUh-USm8o8U0Ufi57lLYRxcFA5

TaSiAg

data_[Ta1Si1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4130] _cell_length_b [4.4130] _cell_length_c [2.8683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TaSiAg] _chemical_formula_sum '[Ta1 Si1 Ag1]' _cell_volume [48.3747] _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 [ Ta Ta0 1 0.6667 0.3333 0.5000 1 Si Si1 1 0.3333 0.6667 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]

OQMD

1734160

Sr(CoSb)2

data_[Sr1Co2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2322] _cell_length_b [4.2322] _cell_length_c [7.5002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr(CoSb)2] _chemical_formula_sum '[Sr1 Co2 Sb2]' _cell_volume [116.3434] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Co Co1 2 0.3333 0.6667 0.6271 1 Sb Sb2 2 0.3333 0.6667 0.2993 1 ]

NOMAD

o-YmxId9My_S8iFUp75aCXu1IuI0

TaAl2Si

data_[Ta4Al8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3575] _cell_length_b [6.3575] _cell_length_c [6.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaAl2Si] _chemical_formula_sum '[Ta4 Al8 Si4]' _cell_volume [256.9566] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]

OQMD

1629239

Hf2ZnGa(CoIr)2

data_[Hf2Zn1Ga1Co2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3870] _cell_length_b [4.3870] _cell_length_c [6.1889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Hf2ZnGa(CoIr)2] _chemical_formula_sum '[Hf2 Zn1 Ga1 Co2 Ir2]' _cell_volume [119.1095] _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 [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Co Co4 2 0.0000 0.5000 0.7507 1 Ir Ir5 2 0.0000 0.5000 0.2474 1 ]

OQMD

828577

YbCePu

data_[Yb4Ce4Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3216] _cell_length_b [7.3216] _cell_length_c [7.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCePu] _chemical_formula_sum '[Yb4 Ce4 Pu4]' _cell_volume [392.4730] _cell_formula_units_Z [4] 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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Pu Pu2 4 0.2500 0.2500 0.2500 1 ]

OQMD

499530

MgPb2Au

data_[Mg4Pb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1960] _cell_length_b [7.1960] _cell_length_c [7.1960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgPb2Au] _chemical_formula_sum '[Mg4 Pb8 Au4]' _cell_volume [372.6331] _cell_formula_units_Z [4] 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 Mg0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]

NOMAD

LgRsSx6kPYKlBTMst1PiVz-7ngG2

W2Au

data_[W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.1834] _cell_length_b [3.1834] _cell_length_c [6.1247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [W2Au] _chemical_formula_sum '[W2 Au1]' _cell_volume [53.7532] _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 [ W W0 2 0.3333 0.6667 0.3587 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]

NOMAD

ta1rw3a48Ot9ZuusQdo_zpOaXVla

MoIrPbW

data_[Mo4Ir4Pb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5253] _cell_length_b [6.5253] _cell_length_c [6.5253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoIrPbW] _chemical_formula_sum '[Mo4 Ir4 Pb4 W4]' _cell_volume [277.8468] _cell_formula_units_Z [4] 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 [ Mo Mo0 4 0.2500 0.2500 0.7500 1 Ir Ir1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 W W3 4 0.0000 0.0000 0.0000 1 ]

OQMD

821185

TaTiNiSb

data_[Ta4Ti4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4405] _cell_length_b [6.4405] _cell_length_c [6.4405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiNiSb] _chemical_formula_sum '[Ta4 Ti4 Ni4 Sb4]' _cell_volume [267.1557] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]

OQMD

1229755

LuHf

data_[Lu1Hf1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3315] _cell_length_b [3.3315] _cell_length_c [5.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuHf] _chemical_formula_sum '[Lu1 Hf1]' _cell_volume [50.2085] _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 [ Lu Lu0 1 0.3333 0.6667 0.0000 1 Hf Hf1 1 0.6667 0.3333 0.5000 1 ]

NOMAD

-ZA_YXStH0j4A5jEXOR5PFadvwcO

MnW2Se

data_[Mn2W4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0858] _cell_length_b [4.3905] _cell_length_c [8.7911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnW2Se] _chemical_formula_sum '[Mn2 W4 Se2]' _cell_volume [119.1033] _cell_formula_units_Z [2] 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 [ Mn Mn0 2 0.0000 0.5000 0.0000 1 W W1 4 0.0000 0.0000 0.2470 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]

OQMD

494251

HoSn2Rh

data_[Ho4Sn8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9644] _cell_length_b [6.9644] _cell_length_c [6.9644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoSn2Rh] _chemical_formula_sum '[Ho4 Sn8 Rh4]' _cell_volume [337.7893] _cell_formula_units_Z [4] 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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

35OwSyUsHekkS3YjK1Yti04VgYcf

Pd2PtW

data_[Pd4Pt2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4829] _cell_length_b [8.0837] _cell_length_c [2.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pd2PtW] _chemical_formula_sum '[Pd4 Pt2 W2]' _cell_volume [123.6410] _cell_formula_units_Z [2] 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 Pd0 4 0.2500 0.2500 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.5000 1 ]

OQMD

1213009

V(NiAs)2

data_[V2Ni4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8133] _cell_length_b [3.8133] _cell_length_c [9.9700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V(NiAs)2] _chemical_formula_sum '[V2 Ni4 As4]' _cell_volume [144.9752] _cell_formula_units_Z [2] 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 V0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.3804 1 ]

NOMAD

NvAkcbiG3VRKrvqkeLvzg0XJCv87

ZnCoSn

data_[Zn2Co2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2308] _cell_length_b [3.3821] _cell_length_c [8.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZnCoSn] _chemical_formula_sum '[Zn2 Co2 Sn2]' _cell_volume [93.5799] _cell_formula_units_Z [2] 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 Zn0 2 0.0000 0.0000 0.3493 1 Co Co1 2 0.0000 0.0000 0.9910 1 Sn Sn2 2 0.0000 0.0000 0.6596 1 ]

MP

mp-779654

Na3Nb6O11

data_[Na3Nb6O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2124] _cell_length_b [6.2124] _cell_length_c [8.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na3Nb6O11] _chemical_formula_sum '[Na3 Nb6 O11]' _cell_volume [269.3897] _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 [ Na Na0 2 0.3333 0.6667 0.5715 1 Na Na1 1 0.0000 0.0000 0.5000 1 Nb Nb2 6 0.1576 0.3152 0.1469 1 O O3 6 0.1511 0.3023 0.7094 1 O O4 3 0.0000 0.5000 0.0000 1 O O5 2 0.3333 0.6667 0.2809 1 ]

OQMD

1096180

BaVAsO

data_[Ba2V2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4069] _cell_length_b [7.3149] _cell_length_c [6.4472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BaVAsO] _chemical_formula_sum '[Ba2 V2 As2 O2]' _cell_volume [207.8355] _cell_formula_units_Z [2] 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 [ Ba Ba0 2 0.0000 0.2835 0.9394 1 V V1 2 0.5000 0.1019 0.5281 1 As As2 2 0.0000 0.2601 0.4431 1 O O3 2 0.5000 0.1045 0.8435 1 ]

NOMAD

TZTJkK889IGudmw_TZs9qrqNkhGZ

CdMo2Pd

data_[Cd2Mo4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3011] _cell_length_b [4.7083] _cell_length_c [8.8266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdMo2Pd] _chemical_formula_sum '[Cd2 Mo4 Pd2]' _cell_volume [137.1910] _cell_formula_units_Z [2] 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 Cd0 2 0.0000 0.5000 0.2514 1 Mo Mo1 2 0.0000 0.0000 0.0273 1 Mo Mo2 2 0.0000 0.5000 0.7330 1 Pd Pd3 2 0.0000 0.0000 0.4883 1 ]

OQMD

395624

NaMg2Bi

data_[Na4Mg8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4718] _cell_length_b [7.4718] _cell_length_c [7.4718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaMg2Bi] _chemical_formula_sum '[Na4 Mg8 Bi4]' _cell_volume [417.1412] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]

NOMAD

yRkRu6FT8LstzWErfkwNynikykjT

HgSb2Ru

data_[Hg2Sb4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1970] _cell_length_b [5.0764] _cell_length_c [8.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HgSb2Ru] _chemical_formula_sum '[Hg2 Sb4 Ru2]' _cell_volume [174.9901] _cell_formula_units_Z [2] 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 [ Hg Hg0 2 0.0000 0.5000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.2782 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]

NOMAD

0Qmmfgo7tN8DGMhO7XOp7NbXzXnI

Sc2TiRe

data_[Sc4Ti2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3096] _cell_length_b [4.9474] _cell_length_c [9.4883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Sc2TiRe] _chemical_formula_sum '[Sc4 Ti2 Re2]' _cell_volume [155.3596] _cell_formula_units_Z [2] 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 Sc0 2 0.0000 0.0000 0.0379 1 Sc Sc1 2 0.0000 0.5000 0.7335 1 Ti Ti2 2 0.0000 0.0000 0.4646 1 Re Re3 2 0.0000 0.5000 0.2639 1 ]

OQMD

380169

AlAs2Pb

data_[Al4As8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0204] _cell_length_b [7.0204] _cell_length_c [7.0204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlAs2Pb] _chemical_formula_sum '[Al4 As8 Pb4]' _cell_volume [346.0028] _cell_formula_units_Z [4] 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 Al0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]

OQMD

307707

RbPu

data_[Rb1Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6695] _cell_length_b [4.6695] _cell_length_c [4.6695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbPu] _chemical_formula_sum '[Rb1 Pu1]' _cell_volume [101.8119] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 ]

NOMAD

p7RtPba2Ia_DieQ0TQhbCS2JN10I

NaCaTaRu

data_[Na4Ca4Ta4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7324] _cell_length_b [6.7324] _cell_length_c [6.7324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCaTaRu] _chemical_formula_sum '[Na4 Ca4 Ta4 Ru4]' _cell_volume [305.1504] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

cQo5b9-sDGdaV1vo0BHJN9Kyg8yI

SrVNiPt

data_[Sr4V4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4551] _cell_length_b [6.4551] _cell_length_c [6.4551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrVNiPt] _chemical_formula_sum '[Sr4 V4 Ni4 Pt4]' _cell_volume [268.9772] _cell_formula_units_Z [4] 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 [ Sr Sr0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

n2zbzR9UVqP78tEzK2YdUaYYMWDp

BeTc2Ni

data_[Be3Tc6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6401] _cell_length_b [2.6401] _cell_length_c [24.8710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTc2Ni] _chemical_formula_sum '[Be3 Tc6 Ni3]' _cell_volume [150.1247] _cell_formula_units_Z [3] 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 Be0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 6 0.0000 0.0000 0.2480 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 ]

NOMAD

N1f7OuwKGiEYE0EjUzXbBKEDN0gv

MgFe2Os

data_[Mg1Fe2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.6001] _cell_length_b [4.1994] _cell_length_c [5.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgFe2Os] _chemical_formula_sum '[Mg1 Fe2 Os1]' _cell_volume [55.3263] _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 Mg0 1 0.5000 0.5000 0.0000 1 Fe Fe1 2 0.2598 0.0000 0.2694 1 Os Os2 1 0.0000 0.5000 0.5000 1 ]

NOMAD

LEO3jPxo3CMn1riTqK4JY92xUuG1

Y5Co3

data_[Y10Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5377] _cell_length_b [10.4144] _cell_length_c [4.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y5Co3] _chemical_formula_sum '[Y10 Co6]' _cell_volume [354.8113] _cell_formula_units_Z [2] 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 [ Y Y0 4 0.2045 0.5000 0.5000 1 Y Y1 4 0.2500 0.2500 0.0000 1 Y Y2 2 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.1880 0.5000 1 Co Co4 2 0.0000 0.5000 0.0000 1 ]

NOMAD

qZVmLQWntAdcsYdePDd0pULtqnD7

KRe2Au

data_[K1Re2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8342] _cell_length_b [3.7426] _cell_length_c [8.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KRe2Au] _chemical_formula_sum '[K1 Re2 Au1]' _cell_volume [87.4382] _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 [ K K0 1 0.5328 0.5000 0.7449 1 Re Re1 1 0.0461 0.0000 0.0853 1 Re Re2 1 0.4437 0.5000 0.2264 1 Au Au3 1 0.9774 0.0000 0.4433 1 ]

NOMAD

92mqzO7_gN8aNDC8lrm04XrKfGgM

FeNi2Au

data_[Fe2Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.6601] _cell_length_b [3.8694] _cell_length_c [7.3559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [FeNi2Au] _chemical_formula_sum '[Fe2 Ni4 Au2]' _cell_volume [104.1748] _cell_formula_units_Z [2] 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 Fe0 2 0.0000 0.5000 0.2220 1 Ni Ni1 2 0.0000 0.0000 0.9990 1 Ni Ni2 2 0.0000 0.5000 0.7755 1 Au Au3 2 0.0000 0.0000 0.5035 1 ]

NOMAD

8SPeNl8CwMxvwgLMN11IaiqXIVgD

BaZn2In

data_[Ba1Zn2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.1118] _cell_length_b [4.3949] _cell_length_c [6.5275] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaZn2In] _chemical_formula_sum '[Ba1 Zn2 In1]' _cell_volume [112.6639] _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 [ Ba Ba0 1 0.5270 0.0000 0.4589 1 Zn Zn1 1 0.8466 0.0000 0.9958 1 Zn Zn2 1 0.8922 0.5000 0.1907 1 In In3 1 0.2343 0.5000 0.8546 1 ]

NOMAD

nj4dNEJmHmimTDuY1a8AS7MvCN_h

ZrTe2Ir

data_[Zr1Te2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3173] _cell_length_b [3.3173] _cell_length_c [8.9691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTe2Ir] _chemical_formula_sum '[Zr1 Te2 Ir1]' _cell_volume [98.6982] _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 [ Zr Zr0 1 0.0000 0.0000 0.5524 1 Te Te1 1 0.0000 0.0000 0.9171 1 Te Te2 1 0.5000 0.5000 0.3098 1 Ir Ir3 1 0.5000 0.5000 0.7207 1 ]

OQMD

878163

CaHoRe

data_[Ca4Ho4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8648] _cell_length_b [6.8648] _cell_length_c [6.8648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaHoRe] _chemical_formula_sum '[Ca4 Ho4 Re4]' _cell_volume [323.5064] _cell_formula_units_Z [4] 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 [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]

MP

mp-1225817

DyFe2Co2B

data_[Dy4Fe8Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.0418] _cell_length_b [8.7928] _cell_length_c [6.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [DyFe2Co2B] _chemical_formula_sum '[Dy4 Fe8 Co8 B4]' _cell_volume [303.3659] _cell_formula_units_Z [4] 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 [ Dy Dy0 2 0.0000 0.5000 0.5063 1 Dy Dy1 2 0.0000 0.5000 0.9976 1 Fe Fe2 4 0.0000 0.1678 0.9972 1 Fe Fe3 4 0.2500 0.2500 0.2868 1 Co Co4 4 0.2500 0.2500 0.7111 1 Co Co5 2 0.0000 0.0000 0.2873 1 Co Co6 2 0.0000 0.0000 0.7125 1 B B7 4 0.0000 0.1661 0.5031 1 ]

OQMD

849869

AcPaNi

data_[Ac4Pa4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8022] _cell_length_b [6.8022] _cell_length_c [6.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPaNi] _chemical_formula_sum '[Ac4 Pa4 Ni4]' _cell_volume [314.7367] _cell_formula_units_Z [4] 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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 ]

OQMD

1046170

CrGe2Pd

data_[Cr4Ge8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3823] _cell_length_b [6.3823] _cell_length_c [6.3823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGe2Pd] _chemical_formula_sum '[Cr4 Ge8 Pd4]' _cell_volume [259.9706] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]

NOMAD

BFxiJ7cZ9kUZ6JTHadKvmHaVwpu-

NaZrTiGa

data_[Na4Zr4Ti4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7156] _cell_length_b [6.7156] _cell_length_c [6.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaZrTiGa] _chemical_formula_sum '[Na4 Zr4 Ti4 Ga4]' _cell_volume [302.8673] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]

NOMAD

bDdnpkd7LLQ8htxSeE9UD8aXIRNu

Be2TlBr

data_[Be2Tl1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2345] _cell_length_b [3.3244] _cell_length_c [5.8371] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Be2TlBr] _chemical_formula_sum '[Be2 Tl1 Br1]' _cell_volume [81.8735] _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 Be0 1 0.1401 0.5000 0.6881 1 Be Be1 1 0.9106 0.0000 0.9071 1 Tl Tl2 1 0.9444 0.5000 0.2475 1 Br Br3 1 0.5048 0.0000 0.6572 1 ]

NOMAD

rp1_KZqxk26HfO49DnFOsgqneIji

In2HgP

data_[In2Hg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9883] _cell_length_b [4.0160] _cell_length_c [8.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [In2HgP] _chemical_formula_sum '[In2 Hg1 P1]' _cell_volume [98.9931] _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 [ In In0 2 0.3597 0.0000 0.2754 1 Hg Hg1 1 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]

NOMAD

nAQDEx3tcmuaY8-cDl8EpDAIpaKl

Cd2BMo

data_[Cd4B2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9522] _cell_length_b [3.3112] _cell_length_c [6.5595] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cd2BMo] _chemical_formula_sum '[Cd4 B2 Mo2]' _cell_volume [143.4540] _cell_formula_units_Z [2] 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 Cd0 2 0.0455 0.0000 0.0421 1 Cd Cd1 2 0.2393 0.0000 0.7016 1 B B2 2 0.2624 0.5000 0.3869 1 Mo Mo3 2 0.4528 0.0000 0.3694 1 ]

NOMAD

0iUw-UG5eeQZ2PQB--XIfwl3-3ku

MgCdOs2

data_[Mg2Cd2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4036] _cell_length_b [4.4036] _cell_length_c [6.6053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgCdOs2] _chemical_formula_sum '[Mg2 Cd2 Os4]' _cell_volume [128.0877] _cell_formula_units_Z [2] 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 Mg0 2 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]

OQMD

1739529

Fe2ReO6

data_[Fe4Re2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.5999] _cell_length_b [4.5999] _cell_length_c [9.0368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Fe2ReO6] _chemical_formula_sum '[Fe4 Re2 O12]' _cell_volume [191.2107] _cell_formula_units_Z [2] 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 Fe0 4 0.0000 0.0000 0.3324 1 Re Re1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1974 0.8026 0.1593 1 O O3 4 0.2084 0.7916 0.5000 1 ]

NOMAD

AwtzSo44_db0zZZfXI0FFtSO1FfX

HfAlV2

data_[Hf2Al2V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3752] _cell_length_b [2.8654] _cell_length_c [4.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1685] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HfAlV2] _chemical_formula_sum '[Hf2 Al2 V4]' _cell_volume [129.9579] _cell_formula_units_Z [2] 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 [ Hf Hf0 2 0.2550 0.5000 0.2530 1 Al Al1 2 0.0074 0.5000 0.5177 1 V V2 2 0.2452 0.0000 0.7396 1 V V3 2 0.4925 0.5000 0.9896 1 ]

NOMAD

-Nfs_TrIZQekLHURGeJtLjg4SuaT

KMn2Au

data_[K2Mn4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1636] _cell_length_b [3.1496] _cell_length_c [6.8770] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KMn2Au] _chemical_formula_sum '[K2 Mn4 Au2]' _cell_volume [197.0860] _cell_formula_units_Z [2] 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 [ K K0 2 0.0000 0.5000 0.0000 1 Mn Mn1 4 0.2286 0.5000 0.6483 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]

NOMAD

3ZC2k_xZJlkEMAC7BRKozJ7_JnnU

Ta4VSe

data_[Ta16V4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7259] _cell_length_b [7.7259] _cell_length_c [7.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4VSe] _chemical_formula_sum '[Ta16 V4 Se4]' _cell_volume [461.1615] _cell_formula_units_Z [4] 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 [ Ta Ta0 16 0.1237 0.1237 0.6237 1 V V1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

8M7RhWJKjkuzlQZOB1PMBaxjh0Z9

Ta2AlPb

data_[Ta8Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7847] _cell_length_b [6.7847] _cell_length_c [6.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2AlPb] _chemical_formula_sum '[Ta8 Al4 Pb4]' _cell_volume [312.3143] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]

NOMAD

-04rzXMeUOA68BGUn0kg5I2-3a-H

ZrAlTlW

data_[Zr4Al4Tl4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7273] _cell_length_b [6.7273] _cell_length_c [6.7273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlTlW] _chemical_formula_sum '[Zr4 Al4 Tl4 W4]' _cell_volume [304.4516] _cell_formula_units_Z [4] 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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 ]

OQMD

509005

RbNdEu2

data_[Rb4Nd4Eu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0885] _cell_length_b [9.0885] _cell_length_c [9.0885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbNdEu2] _chemical_formula_sum '[Rb4 Nd4 Eu8]' _cell_volume [750.7132] _cell_formula_units_Z [4] 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 [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Eu Eu2 8 0.2500 0.2500 0.2500 1 ]

NOMAD

rC--Ox_6VgflrucUA1WqgyAvyzHy

Ga2Sn

data_[Ga4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0606] _cell_length_b [5.0606] _cell_length_c [5.9740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ga2Sn] _chemical_formula_sum '[Ga4 Sn2]' _cell_volume [132.4946] _cell_formula_units_Z [2] 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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 Sn Sn2 2 0.3333 0.6667 0.7500 1 ]

NOMAD

IIzdlZtW2LFq66wK8G_I_vS6A9YJ

TaTiMoAu

data_[Ta4Ti4Mo4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4754] _cell_length_b [6.4754] _cell_length_c [6.4754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTiMoAu] _chemical_formula_sum '[Ta4 Ti4 Mo4 Au4]' _cell_volume [271.5197] _cell_formula_units_Z [4] 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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]

OQMD

1415276

ErSnTe3Au

data_[Er4Sn4Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8483] _cell_length_b [4.3564] _cell_length_c [12.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErSnTe3Au] _chemical_formula_sum '[Er4 Sn4 Te12 Au4]' _cell_volume [707.1207] _cell_formula_units_Z [4] 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 [ Er Er0 4 0.0410 0.2500 0.6898 1 Sn Sn1 4 0.1996 0.2500 0.9678 1 Te Te2 4 0.0227 0.7500 0.8635 1 Te Te3 4 0.0880 0.2500 0.4334 1 Te Te4 4 0.2248 0.7500 0.1714 1 Au Au5 4 0.2312 0.7500 0.8091 1 ]

OQMD

540970

TmRe2Pt

data_[Tm4Re8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4506] _cell_length_b [6.4506] _cell_length_c [6.4506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmRe2Pt] _chemical_formula_sum '[Tm4 Re8 Pt4]' _cell_volume [268.4140] _cell_formula_units_Z [4] 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 Tm0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]

OQMD

353823

LiCrO3

data_[Li1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5820] _cell_length_b [3.5820] _cell_length_c [4.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCrO3] _chemical_formula_sum '[Li1 Cr1 O3]' _cell_volume [53.1225] _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 Li0 1 0.5000 0.5000 0.8632 1 Cr Cr1 1 0.0000 0.0000 0.5423 1 O O2 2 0.0000 0.5000 0.6694 1 O O3 1 0.0000 0.0000 0.1557 1 ]

OQMD

1041642

LiAgPbAu

data_[Li4Ag4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7969] _cell_length_b [6.7969] _cell_length_c [6.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAgPbAu] _chemical_formula_sum '[Li4 Ag4 Pb4 Au4]' _cell_volume [314.0072] _cell_formula_units_Z [4] 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 Li0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]

OQMD

784576

NbCrAsIr

data_[Nb4Cr4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2239] _cell_length_b [6.2239] _cell_length_c [6.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCrAsIr] _chemical_formula_sum '[Nb4 Cr4 As4 Ir4]' _cell_volume [241.0964] _cell_formula_units_Z [4] 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 Nb0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]

NOMAD

adL41rUZfH-B7_HSDc0GT2aujh3W

Y2TaZn

data_[Y4Ta2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3617] _cell_length_b [5.1476] _cell_length_c [10.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Y2TaZn] _chemical_formula_sum '[Y4 Ta2 Zn2]' _cell_volume [187.3859] _cell_formula_units_Z [2] 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 [ Y Y0 2 0.0000 0.0000 0.9867 1 Y Y1 2 0.0000 0.5000 0.7813 1 Ta Ta2 2 0.0000 0.5000 0.2136 1 Zn Zn3 2 0.0000 0.0000 0.5184 1 ]

NOMAD

inzRD28fjao5B5rIvsyueQDBxIXz

MgV2Pd

data_[Mg1V2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6922] _cell_length_b [4.1570] _cell_length_c [5.5048] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgV2Pd] _chemical_formula_sum '[Mg1 V2 Pd1]' _cell_volume [60.2733] _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 Mg0 1 0.5122 0.0000 0.5077 1 V V1 1 0.0035 0.0000 0.0158 1 V V2 1 0.7867 0.5000 0.2281 1 Pd Pd3 1 0.1977 0.5000 0.7484 1 ]

OQMD

1444054

Tl4CO4

data_[Tl8C2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.4333] _cell_length_b [5.4333] _cell_length_c [11.4429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tl4CO4] _chemical_formula_sum '[Tl8 C2 O8]' _cell_volume [337.7987] _cell_formula_units_Z [2] 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 [ Tl Tl0 8 0.2192 0.2192 0.3579 1 C C1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1513 0.1513 0.0710 1 ]

OQMD

528267

CdGaNi2

data_[Cd4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0201] _cell_length_b [6.0201] _cell_length_c [6.0201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdGaNi2] _chemical_formula_sum '[Cd4 Ga4 Ni8]' _cell_volume [218.1833] _cell_formula_units_Z [4] 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 Cd0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]

NOMAD

4HvxcOLuj_tv3WRLKU0kGHmoZ_sb

BeAs2Cl

data_[Be1As2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4351] _cell_length_b [3.4351] _cell_length_c [7.0948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeAs2Cl] _chemical_formula_sum '[Be1 As2 Cl1]' _cell_volume [83.7168] _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 Be0 1 0.0000 0.0000 0.4593 1 As As1 1 0.0000 0.0000 0.1165 1 As As2 1 0.5000 0.5000 0.2509 1 Cl Cl3 1 0.5000 0.5000 0.6733 1 ]

NOMAD

EMl1TV97LpvxR5Eo2G3s23NpWPLJ

Pd2RhPb

data_[Pd2Rh1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1148] _cell_length_b [4.7899] _cell_length_c [4.7212] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pd2RhPb] _chemical_formula_sum '[Pd2 Rh1 Pb1]' _cell_volume [70.3838] _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 Pd0 2 0.2405 0.0000 0.2572 1 Rh Rh1 1 0.0000 0.5000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]

OQMD

577281

SrSmEu

data_[Sr4Sm4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5830] _cell_length_b [8.5830] _cell_length_c [8.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrSmEu] _chemical_formula_sum '[Sr4 Sm4 Eu4]' _cell_volume [632.2849] _cell_formula_units_Z [4] 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 [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

xCp8AWT6wL8l0hPa9RDPBtHDAZXj

MnHg2Br

data_[Mn2Hg4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1262] _cell_length_b [4.1262] _cell_length_c [11.9924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnHg2Br] _chemical_formula_sum '[Mn2 Hg4 Br2]' _cell_volume [204.1728] _cell_formula_units_Z [2] 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 [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]

NOMAD

a0PPicVXb8c3K96oUsvzqJ4VlYhZ

TlSn2Ir

data_[Tl1Sn2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0689] _cell_length_b [3.5486] _cell_length_c [7.0475] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2617] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TlSn2Ir] _chemical_formula_sum '[Tl1 Sn2 Ir1]' _cell_volume [99.0448] _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 [ Tl Tl0 1 0.6813 0.0000 0.5032 1 Sn Sn1 1 0.0096 0.0000 0.1073 1 Sn Sn2 1 0.2959 0.5000 0.7528 1 Ir Ir3 1 0.5132 0.5000 0.1368 1 ]

OQMD

421033

CaGe2Rh

data_[Ca4Ge8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5773] _cell_length_b [6.5773] _cell_length_c [6.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaGe2Rh] _chemical_formula_sum '[Ca4 Ge8 Rh4]' _cell_volume [284.5369] _cell_formula_units_Z [4] 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 [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

mP4s3uM1oy5Hb1ggi7STneCFqQSD

Cu2ReSi

data_[Cu2Re1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6311] _cell_length_b [3.9193] _cell_length_c [5.1811] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cu2ReSi] _chemical_formula_sum '[Cu2 Re1 Si1]' _cell_volume [51.6867] _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 [ Si Si0 1 0.0447 0.5000 0.7282 1 Cu Cu1 1 0.2077 0.0000 0.0192 1 Re Re2 1 0.4466 0.0000 0.5355 1 Cu Cu3 1 0.8010 0.5000 0.2171 1 ]

NOMAD

vMs6s5oG8jwnyRI4idJAuVpXE1wZ

TaBeTl2

data_[Ta1Be1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9900] _cell_length_b [2.9900] _cell_length_c [9.6492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaBeTl2] _chemical_formula_sum '[Ta1 Be1 Tl2]' _cell_volume [86.2653] _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 [ Ta Ta0 1 0.5000 0.5000 0.6937 1 Be Be1 1 0.0000 0.0000 0.5415 1 Tl Tl2 1 0.0000 0.0000 0.9599 1 Tl Tl3 1 0.5000 0.5000 0.3049 1 ]

NOMAD

b3Berpa_-U7js1bP4-H_sf86ciKl

Ca2BiMo

data_[Ca4Bi2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8522] _cell_length_b [3.7603] _cell_length_c [5.3778] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2BiMo] _chemical_formula_sum '[Ca4 Bi2 Mo2]' _cell_volume [217.2686] _cell_formula_units_Z [2] 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 [ Ca Ca0 2 0.0168 0.0000 0.0275 1 Ca Ca1 2 0.2296 0.0000 0.7178 1 Bi Bi2 2 0.2812 0.5000 0.2683 1 Mo Mo3 2 0.4724 0.0000 0.4864 1 ]

NOMAD

_yZErt6yafqOjZfaR_Z-ytvqjQ0m

CdSnB2

data_[Cd1Sn1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.9388] _cell_length_b [3.1659] _cell_length_c [5.6386] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9035] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CdSnB2] _chemical_formula_sum '[Cd1 Sn1 B2]' _cell_volume [66.9087] _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 Cd0 1 0.4671 0.0000 0.5670 1 Sn Sn1 1 0.7881 0.5000 0.1914 1 B B2 1 0.1007 0.0000 0.8591 1 B B3 1 0.1441 0.5000 0.8824 1 ]

NOMAD

eKkDLmIIcykalAySyftAns07btkh

TlSb2Pb

data_[Tl4Sb8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7737] _cell_length_b [7.7737] _cell_length_c [7.7737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlSb2Pb] _chemical_formula_sum '[Tl4 Sb8 Pb4]' _cell_volume [469.7601] _cell_formula_units_Z [4] 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 [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]

NOMAD

Hg8z6zv5-JJBaYLYchFTxkDQYfEQ

K2TcBi

data_[K6Tc3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6971] _cell_length_b [4.6971] _cell_length_c [25.9689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2TcBi] _chemical_formula_sum '[K6 Tc3 Bi3]' _cell_volume [496.1844] _cell_formula_units_Z [3] 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 [ K K0 3 0.0000 0.0000 0.7813 1 K K1 3 0.0000 0.0000 0.9673 1 Tc Tc2 3 0.0000 0.0000 0.5416 1 Bi Bi3 3 0.0000 0.0000 0.2065 1 ]

OQMD

477443

CrInB2

data_[Cr4In4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7686] _cell_length_b [5.7686] _cell_length_c [5.7686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrInB2] _chemical_formula_sum '[Cr4 In4 B8]' _cell_volume [191.9564] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 B B2 8 0.2500 0.2500 0.2500 1 ]

NOMAD

uZiwOWMkoshXpdpS_ki4Lg1mUpax

ScAlTlGa

data_[Sc4Al4Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9647] _cell_length_b [6.9647] _cell_length_c [6.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScAlTlGa] _chemical_formula_sum '[Sc4 Al4 Tl4 Ga4]' _cell_volume [337.8345] _cell_formula_units_Z [4] 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 Sc0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 ]

NOMAD

4e02_o5BWQcX99TTSdS8DVV4zEDo

CdNiP4

data_[Cd4Ni4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2910] _cell_length_b [7.2910] _cell_length_c [7.2910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdNiP4] _chemical_formula_sum '[Cd4 Ni4 P16]' _cell_volume [387.5767] _cell_formula_units_Z [4] 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 Cd0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 P P2 16 0.1337 0.1337 0.6337 1 ]

NOMAD

DhQ0lgwLdTiDklOSTy11uutj4fK-

MgAl

data_[Mg6Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8754] _cell_length_b [3.0294] _cell_length_c [7.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgAl] _chemical_formula_sum '[Mg6 Al6]' _cell_volume [236.7014] _cell_formula_units_Z [6] 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 Mg0 2 0.0343 0.0000 0.5949 1 Mg Mg1 2 0.1923 0.5000 0.3478 1 Mg Mg2 2 0.2134 0.5000 0.9478 1 Al Al3 2 0.3263 0.0000 0.6961 1 Al Al4 2 0.4069 0.0000 0.2517 1 Al Al5 2 0.4935 0.5000 0.9951 1 ]

MP

mp-684711

Zr3S4

data_[Zr30S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [61.1981] _cell_length_b [3.5683] _cell_length_c [6.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr3S4] _chemical_formula_sum '[Zr30 S40]' _cell_volume [1390.9412] _cell_formula_units_Z [10] 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 [ Zr Zr0 4 0.0500 0.5000 0.6467 1 Zr Zr1 4 0.0503 0.0000 0.1533 1 Zr Zr2 4 0.0993 0.5000 0.2970 1 Zr Zr3 4 0.1500 0.5000 0.9349 1 Zr Zr4 4 0.1504 0.0000 0.4608 1 Zr Zr5 4 0.2000 0.5000 0.5916 1 Zr Zr6 4 0.2495 0.0000 0.7181 1 Zr Zr7 2 0.0000 0.5000 0.0000 1 S S8 4 0.0238 0.0000 0.8095 1 S S9 4 0.0245 0.5000 0.3265 1 S S10 4 0.0754 0.5000 0.9691 1 S S11 4 0.0765 0.0000 0.4953 1 S S12 4 0.1240 0.5000 0.6226 1 S S13 4 0.1241 0.0000 0.1109 1 S S14 4 0.1747 0.5000 0.2689 1 S S15 4 0.1773 0.0000 0.7945 1 S S16 4 0.2221 0.0000 0.3910 1 S S17 4 0.2265 0.5000 0.9155 1 ]

NOMAD

O_pjHK6rE5bdDZv77PpP8DF6cPOc

TcAu2Se

data_[Tc1Au2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7487] _cell_length_b [4.2407] _cell_length_c [6.0488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TcAu2Se] _chemical_formula_sum '[Tc1 Au2 Se1]' _cell_volume [70.5069] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Au Au1 2 0.0000 0.0000 0.2636 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]

NOMAD

dCqsO-7YBqVHsmRLoJf1lWaHgI7O

B2PbCl

data_[B8Pb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5171] _cell_length_b [6.5171] _cell_length_c [6.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [B2PbCl] _chemical_formula_sum '[B8 Pb4 Cl4]' _cell_volume [276.7988] _cell_formula_units_Z [4] 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 B0 8 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

ncAGCz3NjNZ4463ZdpoRgCoP7tb4

SmB2

data_[Sm4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [3.1691] _cell_length_b [6.3612] _cell_length_c [10.0169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [SmB2] _chemical_formula_sum '[Sm4 B8]' _cell_volume [201.9311] _cell_formula_units_Z [4] 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 [ Sm Sm0 4 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.0000 0.2673 1 ]

NOMAD

iLNAHMFXWZrcUXWaWrSWB98HZ5lf

TlBiCl2

data_[Tl1Bi1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4809] _cell_length_b [5.3812] _cell_length_c [6.2892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlBiCl2] _chemical_formula_sum '[Tl1 Bi1 Cl2]' _cell_volume [117.8066] _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 [ Tl Tl0 1 0.0000 0.0000 0.4073 1 Bi Bi1 1 0.5000 0.5000 0.8582 1 Cl Cl2 1 0.0000 0.0000 0.9181 1 Cl Cl3 1 0.5000 0.5000 0.3163 1 ]

OQMD

920776

NaTbCe

data_[Na4Tb4Ce4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5616] _cell_length_b [7.5616] _cell_length_c [7.5616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTbCe] _chemical_formula_sum '[Na4 Tb4 Ce4]' _cell_volume [432.3539] _cell_formula_units_Z [4] 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 [ Na Na0 4 0.2500 0.2500 0.7500 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Ce Ce2 4 0.0000 0.0000 0.0000 1 ]

NOMAD

kygvgi4SSagVTv5OYuuik-qY_mcr

RhPbBr2

data_[Rh2Pb2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5469] _cell_length_b [6.3747] _cell_length_c [9.2105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [RhPbBr2] _chemical_formula_sum '[Rh2 Pb2 Br4]' _cell_volume [208.2553] _cell_formula_units_Z [2] 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 Rh0 2 0.0000 0.5000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.5000 1 Br Br2 4 0.0000 0.0000 0.1916 1 ]

OQMD

289584

MgCd5

data_[Mg2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.1698] _cell_length_b [3.1539] _cell_length_c [15.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgCd5] _chemical_formula_sum '[Mg2 Cd10]' _cell_volume [260.7959] _cell_formula_units_Z [2] 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 Mg0 2 0.0000 0.0000 0.7784 1 Cd Cd1 2 0.0000 0.0000 0.1123 1 Cd Cd2 2 0.0000 0.0000 0.4424 1 Cd Cd3 2 0.5000 0.0000 0.0002 1 Cd Cd4 2 0.5000 0.0000 0.3321 1 Cd Cd5 2 0.5000 0.0000 0.6679 1 ]

NOMAD

GI78EdRFXR9i4C-7QL9Xtfp1QgtW

TcBiRh

data_[Tc2Bi2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0929] _cell_length_b [3.0929] _cell_length_c [11.6912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TcBiRh] _chemical_formula_sum '[Tc2 Bi2 Rh2]' _cell_volume [111.8391] _cell_formula_units_Z [2] 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 [ Tc Tc0 2 0.0000 0.0000 0.6865 1 Bi Bi1 2 0.0000 0.0000 0.0024 1 Rh Rh2 2 0.0000 0.0000 0.3110 1 ]

NOMAD

QX7bApXZJvh2wISYRA8H-RaiSzFm

GeTeBr2

data_[Ge2Te2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7608] _cell_length_b [4.7608] _cell_length_c [9.1562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GeTeBr2] _chemical_formula_sum '[Ge2 Te2 Br4]' _cell_volume [207.5313] _cell_formula_units_Z [2] 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 [ Ge Ge0 2 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.5000 0.2500 1 ]

OQMD

783327

CrBiOsW

data_[Cr4Bi4Os4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4151] _cell_length_b [6.4151] _cell_length_c [6.4151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrBiOsW] _chemical_formula_sum '[Cr4 Bi4 Os4 W4]' _cell_volume [264.0031] _cell_formula_units_Z [4] 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 [ Cr Cr0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 ]