c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_PBE	agm004125263	BeMo2Br	data_[Be2Mo4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2289] _cell_length_b [5.0900] _cell_length_c [8.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BeMo2Br] _chemical_formula_sum '[Be2 Mo4 Br2]' _cell_volume [140.1406] _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 [ Be Be0 2 0.0000 0.0000 0.5015 1 Mo Mo1 2 0.0000 0.0000 0.9483 1 Mo Mo2 2 0.0000 0.5000 0.7267 1 Br Br3 2 0.0000 0.5000 0.3235 1 ]
QE_TB	JQE-164392	BaTlO	data_[Ba1Tl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5605] _cell_length_b [3.5605] _cell_length_c [5.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaTlO] _chemical_formula_sum '[Ba1 Tl1 O1]' _cell_volume [60.5692] _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 0.0000 0.0000 0.1232 1 Tl Tl1 1 0.6667 0.3333 0.6098 1 O O2 1 0.3333 0.6667 0.2670 1 ]
ALEX_PBE	agm001660310	NaSrLiIn2	data_[Na1Sr1Li1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1927] _cell_length_b [5.1927] _cell_length_c [5.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSrLiIn2] _chemical_formula_sum '[Na1 Sr1 Li1 In2]' _cell_volume [141.0386] _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 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.0000 1 In In3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004607265	CaTb3(PrSe3)2	data_[Ca2Tb6Pr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2059] _cell_length_b [4.1400] _cell_length_c [8.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb3(PrSe3)2] _chemical_formula_sum '[Ca2 Tb6 Pr4 Se12]' _cell_volume [615.7928] _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 0.0000 0.5000 0.0000 1 Tb Tb1 4 0.1699 0.0000 0.8300 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Pr Pr3 4 0.1712 0.0000 0.3412 1 Se Se4 4 0.0026 0.0000 0.7498 1 Se Se5 4 0.1608 0.5000 0.5912 1 Se Se6 4 0.1656 0.5000 0.0723 1 ]
ALEX_PBE	agm003599224	PmGaH	data_[Pm4Ga4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1791] _cell_length_b [11.8276] _cell_length_c [4.1826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmGaH] _chemical_formula_sum '[Pm4 Ga4 H4]' _cell_volume [206.7431] _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 [ Pm Pm0 4 0.0000 0.3445 0.7500 1 Ga Ga1 4 0.0000 0.0583 0.7500 1 H H2 4 0.0000 0.2517 0.2500 1 ]
ALEX_PBE	agm005895898	Sm2H2Au	data_[Sm8H8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5655] _cell_length_b [7.1774] _cell_length_c [6.5772] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm2H2Au] _chemical_formula_sum '[Sm8 H8 Au4]' _cell_volume [353.2986] _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 8 0.1767 0.3329 0.7014 1 H H1 8 0.1198 0.3827 0.9980 1 Au Au2 4 0.0000 0.0435 0.2500 1 ]
QE_TB	JQE-629990	TiNO2	data_[Ti1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.5454] _cell_length_b [2.5454] _cell_length_c [4.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiNO2] _chemical_formula_sum '[Ti1 N1 O2]' _cell_volume [31.8843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.6230 1 N N1 1 0.0000 0.0000 0.9341 1 O O2 1 0.0000 0.0000 0.4620 1 O O3 1 0.5000 0.5000 0.9910 1 ]
ALEX_PBE	agm004932766	Tb2AsPRh6	data_[Tb4As2P2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [Pmmn] _cell_length_a [5.8380] _cell_length_b [8.6093] _cell_length_c [7.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2AsPRh6] _chemical_formula_sum '[Tb4 As2 P2 Rh12]' _cell_volume [365.6961] _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 4 0.0000 0.2281 0.2350 1 As As1 2 0.0000 0.5000 0.7856 1 P P2 2 0.0000 0.0000 0.7291 1 Rh Rh3 4 0.0000 0.2510 0.6352 1 Rh Rh4 4 0.2320 0.5000 0.4901 1 Rh Rh5 4 0.2323 0.5000 0.0583 1 ]
ALEX_PBE	agm003548200	Hg3SeF3	data_[Hg18Se6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.2028] _cell_length_b [7.2028] _cell_length_c [19.1909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Hg3SeF3] _chemical_formula_sum '[Hg18 Se6 F18]' _cell_volume [862.2334] _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 [ Hg Hg0 18 0.0073 0.6902 0.2501 1 Se Se1 6 0.0000 0.0000 0.3279 1 F F2 18 0.0301 0.7456 0.1235 1 ]
OQMD	1030724	ScTcAsO	data_[Sc2Tc2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 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 [4.2385] _cell_length_b [4.2385] _cell_length_c [6.4173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScTcAsO] _chemical_formula_sum '[Sc2 Tc2 As2 O2]' _cell_volume [115.2888] _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 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.8513 1 As As2 2 0.0000 0.5000 0.2364 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002272295	YFe5Ir	data_[Y1Fe5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8890] _cell_length_b [3.8890] _cell_length_c [6.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YFe5Ir] _chemical_formula_sum '[Y1 Fe5 Ir1]' _cell_volume [100.0057] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2897 1 Fe Fe2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001411045	SmPuThHg	data_[Sm4Pu4Th4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6517] _cell_length_b [7.6517] _cell_length_c [7.6517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmPuThHg] _chemical_formula_sum '[Sm4 Pu4 Th4 Hg4]' _cell_volume [447.9955] _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 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
OQMD	1740368	NaCoF4	data_[Na4Co4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6935] _cell_length_b [14.3716] _cell_length_c [5.1784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCoF4] _chemical_formula_sum '[Na4 Co4 F16]' _cell_volume [274.8773] _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 0.1841 0.7500 1 Co Co1 4 0.0000 0.4073 0.7500 1 F F2 8 0.0000 0.3174 0.0035 1 F F3 4 0.0000 0.0924 0.2500 1 F F4 4 0.0000 0.5000 0.0000 1 ]
MP	mp-1229297	Ce3Al3Pd2Pt	data_[Ce12Al12Pd8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.2113] _cell_length_b [4.4443] _cell_length_c [23.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ce3Al3Pd2Pt] _chemical_formula_sum '[Ce12 Al12 Pd8 Pt4]' _cell_volume [749.1340] _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 [ Ce Ce0 1 0.0286 0.0000 0.7740 1 Ce Ce1 1 0.0319 0.0000 0.1074 1 Ce Ce2 1 0.0322 0.0000 0.4404 1 Ce Ce3 1 0.4684 0.5000 0.6067 1 Ce Ce4 1 0.4692 0.5000 0.2734 1 Ce Ce5 1 0.4695 0.5000 0.9397 1 Ce Ce6 1 0.5275 0.0000 0.0591 1 Ce Ce7 1 0.5276 0.0000 0.3923 1 Ce Ce8 1 0.5280 0.0000 0.7256 1 Ce Ce9 1 0.9669 0.5000 0.5600 1 Ce Ce10 1 0.9677 0.5000 0.2262 1 Ce Ce11 1 0.9686 0.5000 0.8933 1 Al Al12 1 0.1492 0.0000 0.6448 1 Al Al13 1 0.1492 0.0000 0.3110 1 Al Al14 1 0.1497 0.0000 0.9781 1 Al Al15 1 0.3495 0.5000 0.1436 1 Al Al16 1 0.3499 0.5000 0.4768 1 Al Al17 1 0.3524 0.5000 0.8096 1 Al Al18 1 0.6475 0.0000 0.5222 1 Al Al19 1 0.6484 0.0000 0.1890 1 Al Al20 1 0.6492 0.0000 0.8551 1 Al Al21 1 0.8526 0.5000 0.6904 1 Al Al22 1 0.8543 0.5000 0.0235 1 Al Al23 1 0.8544 0.5000 0.3564 1 Pd Pd24 1 0.2853 0.0000 0.2040 1 Pd Pd25 1 0.2853 0.0000 0.5374 1 Pd Pd26 1 0.2855 0.0000 0.8705 1 Pd Pd27 1 0.7133 0.5000 0.4630 1 Pd Pd28 1 0.7133 0.5000 0.1298 1 Pd Pd29 1 0.7847 0.0000 0.6297 1 Pd Pd30 1 0.7850 0.0000 0.9630 1 Pd Pd31 1 0.7853 0.0000 0.2962 1 Pt Pt32 1 0.2168 0.5000 0.7036 1 Pt Pt33 1 0.2182 0.5000 0.3706 1 Pt Pt34 1 0.2185 0.5000 0.0375 1 Pt Pt35 1 0.7164 0.5000 0.7961 1 ]
ALEX_PBE	agm003435776	Ti3Co2Ni	data_[Ti3Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9655] _cell_length_b [2.9655] _cell_length_c [9.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti3Co2Ni] _chemical_formula_sum '[Ti3 Co2 Ni1]' _cell_volume [79.7000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.5000 0.5000 0.3288 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Co Co2 2 0.0000 0.0000 0.1635 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004034155	TaIrPb2	data_[Ta1Ir1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9206] _cell_length_b [4.9206] _cell_length_c [3.3524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaIrPb2] _chemical_formula_sum '[Ta1 Ir1 Pb2]' _cell_volume [81.1701] _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 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005240561	Mg14BSb	data_[Mg28B2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [9.0462] _cell_length_b [7.5555] _cell_length_c [10.3646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg14BSb] _chemical_formula_sum '[Mg28 B2 Sb2]' _cell_volume [708.4101] _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 8 0.1980 0.1906 0.8659 1 Mg Mg1 4 0.0000 0.2148 0.1302 1 Mg Mg2 4 0.2201 0.0000 0.6019 1 Mg Mg3 4 0.2806 0.0000 0.1459 1 Mg Mg4 4 0.5000 0.2055 0.6653 1 Mg Mg5 2 0.5000 0.0000 0.3929 1 Mg Mg6 2 0.5000 0.0000 0.9240 1 B B7 2 0.0000 0.0000 0.7491 1 Sb Sb8 2 0.0000 0.0000 0.3840 1 ]
ALEX_PBE	agm005859567	Sm2AlIn3	data_[Sm16Al8In24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.4525] _cell_length_b [9.6865] _cell_length_c [16.8235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sm2AlIn3] _chemical_formula_sum '[Sm16 Al8 In24]' _cell_volume [1214.4624] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2482 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Al Al2 8 0.0000 0.0000 0.1667 1 In In3 16 0.0000 0.2440 0.0852 1 In In4 8 0.0000 0.0000 0.3298 1 ]
OQMD	1732766	Tl2Ni(AsS3)2	data_[Tl2Ni1As2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.4394] _cell_length_b [6.4394] _cell_length_c [7.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tl2Ni(AsS3)2] _chemical_formula_sum '[Tl2 Ni1 As2 S6]' _cell_volume [256.2508] _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 2 0.3333 0.6667 0.3959 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.9530 1 S S3 6 0.1109 0.3159 0.7940 1 ]
ALEX_PBE	agm005581177	Cs12Se3I5	data_[Cs12Se3I5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [16.0186] _cell_length_b [16.0186] _cell_length_c [5.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cs12Se3I5] _chemical_formula_sum '[Cs12 Se3 I5]' _cell_volume [1223.3933] _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 [ Cs Cs0 6 0.1981 0.7521 0.0000 1 Cs Cs1 3 0.0000 0.1863 0.5000 1 Cs Cs2 3 0.0000 0.4649 0.5000 1 Se Se3 3 0.0000 0.3335 0.0000 1 I I4 3 0.0000 0.7069 0.5000 1 I I5 2 0.3333 0.6667 0.5000 1 ]
OQMD	1232042	PrBr2	data_[Pr2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.5382] _cell_length_b [7.5382] _cell_length_c [3.7656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [PrBr2] _chemical_formula_sum '[Pr2 Br4]' _cell_volume [213.9774] _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 [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Br Br1 4 0.2199 0.7801 0.5000 1 ]
ALEX_PBE	agm002830884	Ga2AgI	data_[Ga8Ag4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8402] _cell_length_b [5.8402] _cell_length_c [15.5080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ga2AgI] _chemical_formula_sum '[Ga8 Ag4 I4]' _cell_volume [528.9370] _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 [ Ga Ga0 8 0.1452 0.2500 0.6250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001653634	K2SrCdH	data_[K2Sr1Cd1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4422] _cell_length_b [5.4422] _cell_length_c [5.5913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2SrCdH] _chemical_formula_sum '[K2 Sr1 Cd1 H1]' _cell_volume [165.6012] _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 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004031677	MgMn2Ag	data_[Mg2Mn4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3781] _cell_length_b [2.8982] _cell_length_c [4.9573] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgMn2Ag] _chemical_formula_sum '[Mg2 Mn4 Ag2]' _cell_volume [132.1303] _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 0.2494 0.5000 0.2487 1 Mn Mn1 2 0.2539 0.0000 0.7628 1 Mn Mn2 2 0.4934 0.5000 0.9868 1 Ag Ag3 2 0.0034 0.5000 0.5017 1 ]
ALEX_PBE	agm004468839	AgHg	data_[Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.9513] _cell_length_b [7.9513] _cell_length_c [7.9513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [AgHg] _chemical_formula_sum '[Ag6 Hg6]' _cell_volume [502.7016] _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 [ Ag Ag0 6 0.0000 0.2500 0.5000 1 Hg Hg1 6 0.0000 0.5000 0.2500 1 ]
OQMD	1344687	Eu3WO6	data_[Eu6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6228] _cell_length_b [5.9292] _cell_length_c [9.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5594] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Eu3WO6] _chemical_formula_sum '[Eu6 W2 O12]' _cell_volume [269.8816] _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 [ Eu Eu0 4 0.2261 0.5609 0.7451 1 Eu Eu1 2 0.0000 0.0000 0.5000 1 W W2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1690 0.6748 0.4489 1 O O4 4 0.2636 0.2277 0.4298 1 O O5 4 0.3924 0.5508 0.2771 1 ]
ALEX_PBE	agm002112758	CuNiRu	data_[Cu4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2509] _cell_length_b [3.6458] _cell_length_c [5.2108] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CuNiRu] _chemical_formula_sum '[Cu4 Ni4 Ru4]' _cell_volume [147.9402] _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 [ Cu Cu0 2 0.2239 0.0000 0.0352 1 Cu Cu1 2 0.3881 0.5000 0.3398 1 Ni Ni2 2 0.0536 0.5000 0.1917 1 Ni Ni3 2 0.2197 0.0000 0.5166 1 Ru Ru4 2 0.0578 0.5000 0.6924 1 Ru Ru5 2 0.3876 0.5000 0.8364 1 ]
QE_TB	JQE-488248	MnHN	data_[Mn1H1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.6928] _cell_length_b [2.6928] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnHN] _chemical_formula_sum '[Mn1 H1 N1]' _cell_volume [33.2318] _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 [ Mn Mn0 1 0.3333 0.6667 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 N N2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE	agm002982889	V2TcH2	data_[V4Tc2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.6860] _cell_length_b [5.6860] _cell_length_c [2.9297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2TcH2] _chemical_formula_sum '[V4 Tc2 H4]' _cell_volume [94.7205] _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 4 0.1605 0.6605 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 H H2 4 0.1550 0.3450 0.0000 1 ]
ALEX_PBE	agm002652363	Ge2SbC	data_[Ge8Sb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6421] _cell_length_b [6.6421] _cell_length_c [6.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2SbC] _chemical_formula_sum '[Ge8 Sb4 C4]' _cell_volume [293.0374] _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 [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001504450	YCr2NiSb	data_[Y1Cr2Ni1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0132] _cell_length_b [5.0132] _cell_length_c [5.5996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCr2NiSb] _chemical_formula_sum '[Y1 Cr2 Ni1 Sb1]' _cell_volume [140.7322] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
MP	mp-2436	EuZn5	data_[Eu1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4504] _cell_length_b [5.4504] _cell_length_c [4.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [EuZn5] _chemical_formula_sum '[Eu1 Zn5]' _cell_volume [110.0234] _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 [ Eu Eu0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE	agm004996566	PmNdSm2Sc	data_[Pm2Nd2Sm4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.2838] _cell_length_b [7.8796] _cell_length_c [6.6126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmNdSm2Sc] _chemical_formula_sum '[Pm2 Nd2 Sm4 Sc2]' _cell_volume [327.4144] _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 0.2500 0.0000 0.5915 1 Nd Nd1 2 0.2500 0.5000 0.8010 1 Sm Sm2 4 0.2500 0.2904 0.2772 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002623791	BaYTl3	data_[Ba1Y1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8947] _cell_length_b [5.8947] _cell_length_c [5.8947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaYTl3] _chemical_formula_sum '[Ba1 Y1 Tl3]' _cell_volume [204.8285] _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 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Tl Tl2 3 0.0000 0.0000 0.5000 1 ]
OQMD	1285092	Mg2CoAs2	data_[Mg2Co1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2423] _cell_length_b [4.2423] _cell_length_c [5.8797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2CoAs2] _chemical_formula_sum '[Mg2 Co1 As2]' _cell_volume [91.6418] _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 2 0.3333 0.6667 0.6653 1 Co Co1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.1864 1 ]
ALEX_PBE	agm005457724	SrTaTe4	data_[Sr4Ta4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0180] _cell_length_b [9.0180] _cell_length_c [9.0180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTaTe4] _chemical_formula_sum '[Sr4 Ta4 Te16]' _cell_volume [733.3757] _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 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1257 0.1257 0.6257 1 ]
OQMD	1545109	LaTe2Pb	data_[La1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6148] _cell_length_b [4.6148] _cell_length_c [6.5769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTe2Pb] _chemical_formula_sum '[La1 Te2 Pb1]' _cell_volume [140.0666] _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 [ La La0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm005046495	AcInHgPd3	data_[Ac4In4Hg4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0714] _cell_length_b [12.7698] _cell_length_c [7.3343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcInHgPd3] _chemical_formula_sum '[Ac4 In4 Hg4 Pd12]' _cell_volume [568.6338] _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 0.1634 0.7500 1 In In1 4 0.0000 0.1344 0.2500 1 Hg Hg2 4 0.0000 0.4124 0.7500 1 Pd Pd3 8 0.2292 0.0000 0.0000 1 Pd Pd4 4 0.0000 0.3503 0.2500 1 ]
OQMD	1621536	Ho2Al4RhAu	data_[Ho4Al8Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.9940] _cell_length_b [4.2769] _cell_length_c [10.2356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ho2Al4RhAu] _chemical_formula_sum '[Ho4 Al8 Rh2 Au2]' _cell_volume [306.1740] _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 [ Ho Ho0 2 0.0000 0.0000 0.9266 1 Ho Ho1 2 0.5000 0.0000 0.0704 1 Al Al2 4 0.2029 0.0000 0.6410 1 Al Al3 4 0.3095 0.0000 0.3595 1 Rh Rh4 2 0.5000 0.0000 0.7897 1 Au Au5 2 0.0000 0.0000 0.2124 1 ]
ALEX_PBE	agm005849128	Li(Ca4Tl)2	data_[Li2Ca16Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4698] _cell_length_b [9.3354] _cell_length_c [14.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li(Ca4Tl)2] _chemical_formula_sum '[Li2 Ca16 Tl4]' _cell_volume [757.5816] _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 [ Li Li0 2 0.0000 0.0000 0.5000 1 Ca Ca1 8 0.0000 0.2898 0.3406 1 Ca Ca2 4 0.0000 0.1770 0.0000 1 Ca Ca3 4 0.0000 0.5000 0.1359 1 Tl Tl4 4 0.0000 0.0000 0.2023 1 ]
ALEX_PBE	agm004660833	Tb3Pm(Er3Th)2	data_[Tb6Pm2Er12Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1588] _cell_length_b [10.6596] _cell_length_c [11.6708] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pm(Er3Th)2] _chemical_formula_sum '[Tb6 Pm2 Er12 Th4]' _cell_volume [754.2248] _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 4 0.0000 0.1663 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Er Er3 8 0.2478 0.3311 0.7518 1 Er Er4 4 0.2453 0.5000 0.2485 1 Th Th5 4 0.0000 0.3333 0.0000 1 ]
ALEX_PBE	agm003459800	Ca(Pm2Ir)2	data_[Ca2Pm8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6250] _cell_length_b [7.6375] _cell_length_c [8.5424] _cell_angle_alpha [105.9233] _cell_angle_beta [105.9215] _cell_angle_gamma [96.1343] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ca(Pm2Ir)2] _chemical_formula_sum '[Ca2 Pm8 Ir4]' _cell_volume [451.0309] _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 1 0.8519 0.1329 0.0147 1 Ca Ca1 1 0.8811 0.1050 0.5142 1 Pm Pm2 1 0.1462 0.8832 0.7761 1 Pm Pm3 1 0.1589 0.8919 0.2742 1 Pm Pm4 1 0.1765 0.4243 0.4177 1 Pm Pm5 1 0.1779 0.4212 0.9196 1 Pm Pm6 1 0.5273 0.8604 0.6143 1 Pm Pm7 1 0.6092 0.7791 0.1130 1 Pm Pm8 1 0.6423 0.4105 0.7749 1 Pm Pm9 1 0.6452 0.4095 0.2875 1 Ir Ir10 1 0.2781 0.1457 0.6271 1 Ir Ir11 1 0.3750 0.6294 0.7694 1 Ir Ir12 1 0.3813 0.6276 0.2700 1 Ir Ir13 1 0.8991 0.5293 0.1274 1 ]
ALEX_PBE	agm003865269	Be2In	data_[Be2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1296] _cell_length_b [3.1296] _cell_length_c [4.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2In] _chemical_formula_sum '[Be2 In1]' _cell_volume [43.3354] _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 2 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005920303	La12Pm3Mg	data_[La12Pm3Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2103] _cell_length_b [5.2103] _cell_length_c [20.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La12Pm3Mg] _chemical_formula_sum '[La12 Pm3 Mg1]' _cell_volume [568.3196] _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 [ La La0 4 0.0000 0.5000 0.1225 1 La La1 4 0.0000 0.5000 0.3733 1 La La2 2 0.5000 0.5000 0.2476 1 La La3 1 0.5000 0.5000 0.0000 1 La La4 1 0.5000 0.5000 0.5000 1 Pm Pm5 2 0.0000 0.0000 0.2465 1 Pm Pm6 1 0.0000 0.0000 0.5000 1 Mg Mg7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001352128	CaSmAgPd	data_[Ca4Sm4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2482] _cell_length_b [7.2482] _cell_length_c [7.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmAgPd] _chemical_formula_sum '[Ca4 Sm4 Ag4 Pd4]' _cell_volume [380.7975] _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 Sm Sm1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm005879455	Pr3Er3Tm	data_[Pr18Er18Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7000] _cell_length_b [8.7000] _cell_length_c [21.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr3Er3Tm] _chemical_formula_sum '[Pr18 Er18 Tm6]' _cell_volume [1428.4780] _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 [ Pr Pr0 18 0.0064 0.2445 0.0590 1 Er Er1 18 0.0575 0.2737 0.2136 1 Tm Tm2 6 0.0000 0.0000 0.3487 1 ]
ALEX_PBE	agm001624426	Rb2NaHgS	data_[Rb2Na1Hg1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5323] _cell_length_b [6.5323] _cell_length_c [5.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2NaHgS] _chemical_formula_sum '[Rb2 Na1 Hg1 S1]' _cell_volume [224.6222] _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 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003297457	Tl4Pb	data_[Tl8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6938] _cell_length_b [16.1370] _cell_length_c [3.4320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl4Pb] _chemical_formula_sum '[Tl8 Pb2]' _cell_volume [315.3411] _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 4 0.0000 0.1118 0.0000 1 Tl Tl1 4 0.0000 0.3093 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm006187897	La4Dy	data_[La4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9411] _cell_length_b [5.9411] _cell_length_c [5.9411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La4Dy] _chemical_formula_sum '[La4 Dy1]' _cell_volume [209.6995] _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 [ La La0 3 0.0000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 ]
OQMD	1368652	Yb2TaGaO6	data_[Yb4Ta2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3578] _cell_length_b [5.4314] _cell_length_c [5.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Yb2TaGaO6] _chemical_formula_sum '[Yb4 Ta2 Ga2 O12]' _cell_volume [226.0639] _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 [ Yb Yb0 4 0.2486 0.5000 0.2286 1 Ta Ta1 2 0.0000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0552 0.2486 0.8062 1 O O4 4 0.2492 0.5000 0.6499 1 ]
ALEX_PBE	agm004479444	Rb2TeAsI6	data_[Rb8Te4As4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0994] _cell_length_b [12.0994] _cell_length_c [12.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TeAsI6] _chemical_formula_sum '[Rb8 Te4 As4 I24]' _cell_volume [1771.3072] _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 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2417 1 ]
ALEX_PBE	agm005210030	CsGaSnAu	data_[Cs3Ga3Sn3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4956] _cell_length_b [4.4956] _cell_length_c [22.5282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsGaSnAu] _chemical_formula_sum '[Cs3 Ga3 Sn3 Au3]' _cell_volume [394.3121] _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 [ Cs Cs0 3 0.0000 0.0000 0.4760 1 Ga Ga1 3 0.0000 0.0000 0.6895 1 Sn Sn2 3 0.0000 0.0000 0.2736 1 Au Au3 3 0.0000 0.0000 0.9910 1 ]
QE_TB	JQE-705069	PdSe	data_[Pd1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4226] _cell_length_b [3.4226] _cell_length_c [2.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PdSe] _chemical_formula_sum '[Pd1 Se1]' _cell_volume [30.4981] _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 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm005749444	Ba3Zn2Pd	data_[Ba12Zn8Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5694] _cell_length_b [4.6592] _cell_length_c [13.6323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba3Zn2Pd] _chemical_formula_sum '[Ba12 Zn8 Pd4]' _cell_volume [861.8748] _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 [ Ba Ba0 4 0.0615 0.2500 0.3727 1 Ba Ba1 4 0.1119 0.7500 0.9437 1 Ba Ba2 4 0.2136 0.2500 0.7001 1 Zn Zn3 4 0.0382 0.7500 0.1835 1 Zn Zn4 4 0.2136 0.7500 0.5124 1 Pd Pd5 4 0.1248 0.2500 0.1309 1 ]
OQMD	513393	ZrHg2Ru	data_[Zr4Hg8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6836] _cell_length_b [6.6836] _cell_length_c [6.6836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrHg2Ru] _chemical_formula_sum '[Zr4 Hg8 Ru4]' _cell_volume [298.5577] _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 Hg Hg1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
OQMD	1576573	Ca2MgAgH6	data_[Ca8Mg4Ag4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7182] _cell_length_b [7.7182] _cell_length_c [7.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2MgAgH6] _chemical_formula_sum '[Ca8 Mg4 Ag4 H24]' _cell_volume [459.7867] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 H H3 24 0.0000 0.0000 0.2535 1 ]
ALEX_SCAN	agm004141686	Be2CoHg	data_[Be4Co2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.4159] _cell_length_b [3.4159] _cell_length_c [7.8657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Be2CoHg] _chemical_formula_sum '[Be4 Co2 Hg2]' _cell_volume [91.7792] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.2500 1 Co Co2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE	agm001273679	PmEuRh	data_[Pm1Eu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1008] _cell_length_b [4.1008] _cell_length_c [6.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmEuRh] _chemical_formula_sum '[Pm1 Eu1 Rh1]' _cell_volume [94.9491] _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 [ Pm Pm0 1 0.0000 0.0000 0.2352 1 Eu Eu1 1 0.3333 0.6667 0.7524 1 Rh Rh2 1 0.6667 0.3333 0.0123 1 ]
OQMD	530313	NpGaNi2	data_[Np4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 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 [6.2589] _cell_length_b [6.2589] _cell_length_c [6.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpGaNi2] _chemical_formula_sum '[Np4 Ga4 Ni8]' _cell_volume [245.1830] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004920017	UTl(CrS2)4	data_[U3Tl3Cr12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.7859] _cell_length_b [6.7859] _cell_length_c [19.6970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [UTl(CrS2)4] _chemical_formula_sum '[U3 Tl3 Cr12 S24]' _cell_volume [785.4950] _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 [ U U0 3 0.0000 0.0000 0.0113 1 Tl Tl1 3 0.0000 0.0000 0.3453 1 Cr Cr2 9 0.0511 0.5256 0.4991 1 Cr Cr3 3 0.0000 0.0000 0.6331 1 S S4 9 0.0077 0.5039 0.7728 1 S S5 9 0.1741 0.3483 0.5771 1 S S6 3 0.0000 0.0000 0.2107 1 S S7 3 0.0000 0.0000 0.7524 1 ]
ALEX_PBE	agm003571713	Li3MgCd6	data_[Li18Mg6Cd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.5457] _cell_length_b [10.5457] _cell_length_c [12.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li3MgCd6] _chemical_formula_sum '[Li18 Mg6 Cd36]' _cell_volume [1237.9525] _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 [ Li Li0 18 0.0218 0.4474 0.7078 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 0.0000 0.0000 0.5000 1 Cd Cd3 18 0.0434 0.1883 0.8076 1 Cd Cd4 18 0.0567 0.6019 0.0858 1 ]
OQMD	1052112	SnPbSeO	data_[Sn2Pb2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1685] _cell_length_b [4.1685] _cell_length_c [10.9719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SnPbSeO] _chemical_formula_sum '[Sn2 Pb2 Se2 O2]' _cell_volume [190.6479] _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 [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.3739 1 Se Se2 2 0.0000 0.5000 0.7765 1 O O3 2 0.0000 0.5000 0.5833 1 ]
ALEX_PBE	agm003973796	KHgOs2	data_[K2Hg2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8060] _cell_length_b [5.4203] _cell_length_c [9.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KHgOs2] _chemical_formula_sum '[K2 Hg2 Os4]' _cell_volume [191.4063] _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 0.2627 1 Hg Hg1 2 0.0000 0.0000 0.4661 1 Os Os2 2 0.0000 0.0000 0.0640 1 Os Os3 2 0.0000 0.5000 0.7072 1 ]
OQMD	1756437	NbCu(ReO4)2	data_[Nb1Cu1Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9415] _cell_length_b [5.6154] _cell_length_c [5.6161] _cell_angle_alpha [73.8028] _cell_angle_beta [85.5219] _cell_angle_gamma [65.9229] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NbCu(ReO4)2] _chemical_formula_sum '[Nb1 Cu1 Re2 O8]' _cell_volume [136.5181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.0000 0.0000 1 Re Re1 2 0.2197 0.5064 0.3705 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 O O3 2 0.2118 0.2431 0.7039 1 O O4 2 0.2456 0.2432 0.2139 1 O O5 2 0.2848 0.7653 0.0939 1 O O6 2 0.3340 0.6784 0.5836 1 ]
ALEX_PBE	agm004909448	CdH2AuF8	data_[Cd1H2Au1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7798] _cell_length_b [5.0452] _cell_length_c [6.9650] _cell_angle_alpha [82.0359] _cell_angle_beta [89.9756] _cell_angle_gamma [76.9141] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdH2AuF8] _chemical_formula_sum '[Cd1 H2 Au1 F8]' _cell_volume [161.9397] _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 0.0000 0.0000 0.5000 1 H H1 2 0.2695 0.4650 0.3459 1 Au Au2 1 0.0000 0.0000 0.0000 1 F F3 2 0.2072 0.8062 0.7923 1 F F4 2 0.2116 0.7416 0.2722 1 F F5 2 0.2604 0.2479 0.9896 1 F F6 2 0.3119 0.2854 0.4375 1 ]
ALEX_PBE	agm004979135	PuCd(PN3)2	data_[Pu4Cd4P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1010] _cell_length_b [9.7278] _cell_length_c [5.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8868] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PuCd(PN3)2] _chemical_formula_sum '[Pu4 Cd4 P8 N24]' _cell_volume [487.1508] _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 [ Pu Pu0 4 0.0000 0.2971 0.2500 1 Cd Cd1 4 0.0000 0.0895 0.7500 1 P P2 8 0.2098 0.4196 0.7702 1 N N3 8 0.1179 0.2894 0.6176 1 N N4 8 0.1294 0.1146 0.1680 1 N N5 8 0.1577 0.4512 0.0506 1 ]
ALEX_PBE	agm001953426	CaGaBi2	data_[Ca3Ga3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8782] _cell_length_b [3.8782] _cell_length_c [30.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGaBi2] _chemical_formula_sum '[Ca3 Ga3 Bi6]' _cell_volume [400.2304] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 6 0.0000 0.0000 0.1052 1 ]
ALEX_PBE	agm001261173	ThSiH	data_[Th1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9493] _cell_length_b [3.9493] _cell_length_c [4.2227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThSiH] _chemical_formula_sum '[Th1 Si1 H1]' _cell_volume [57.0362] _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 [ Th Th0 1 0.3333 0.6667 0.0000 1 Si Si1 1 0.6667 0.3333 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003502898	Tb(Dy3Tl)2	data_[Tb2Dy12Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.6550] _cell_length_b [5.6550] _cell_length_c [21.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tb(Dy3Tl)2] _chemical_formula_sum '[Tb2 Dy12 Tl4]' _cell_volume [672.2994] _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 0.0000 1 Dy Dy1 8 0.1915 0.1915 0.5677 1 Dy Dy2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.3084 1 ]
OQMD	1514403	K2RbAs2Pd3	data_[K6Rb3As6Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8627] _cell_length_b [5.8627] _cell_length_c [21.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2RbAs2Pd3] _chemical_formula_sum '[K6 Rb3 As6 Pd9]' _cell_volume [629.6282] _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 6 0.0000 0.0000 0.0851 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 As As2 6 0.0000 0.0000 0.2486 1 Pd Pd3 9 0.0000 0.5000 0.0000 1 ]
OQMD	421814	SrLiGe2	data_[Sr4Li4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1547] _cell_length_b [7.1547] _cell_length_c [7.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLiGe2] _chemical_formula_sum '[Sr4 Li4 Ge8]' _cell_volume [366.2539] _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 0.0000 1 Li Li1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005638012	Sc3(InPd2)2	data_[Sc3In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6503] _cell_length_b [4.6503] _cell_length_c [8.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sc3(InPd2)2] _chemical_formula_sum '[Sc3 In2 Pd4]' _cell_volume [165.1808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3333 0.6667 0.9127 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 In In2 2 0.3333 0.6667 0.2787 1 Pd Pd3 2 0.0000 0.0000 0.1617 1 Pd Pd4 2 0.3333 0.6667 0.5977 1 ]
ALEX_PBE	agm002603345	In3SiPd	data_[In3Si1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1287] _cell_length_b [5.1287] _cell_length_c [5.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3SiPd] _chemical_formula_sum '[In3 Si1 Pd1]' _cell_volume [134.9007] _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 3 0.0000 0.0000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
MP	mp-1219442	SbTePd2	data_[Sb1Te1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1881] _cell_length_b [4.1881] _cell_length_c [5.7107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SbTePd2] _chemical_formula_sum '[Sb1 Te1 Pd2]' _cell_volume [86.7463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.6667 0.3333 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2541 1 ]
ALEX_PBE	agm001277297	LiTbNi	data_[Li1Tb1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2186] _cell_length_b [4.2186] _cell_length_c [3.6089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiTbNi] _chemical_formula_sum '[Li1 Tb1 Ni1]' _cell_volume [55.6223] _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 0.6667 0.3333 0.5000 1 Tb Tb1 1 0.3333 0.6667 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003744454	Y4GaSn	data_[Y16Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0191] _cell_length_b [13.6646] _cell_length_c [6.1682] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y4GaSn] _chemical_formula_sum '[Y16 Ga4 Sn4]' _cell_volume [682.5269] _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 [ Y Y0 8 0.1157 0.1810 0.0781 1 Y Y1 8 0.2053 0.4245 0.3185 1 Ga Ga2 4 0.0000 0.0002 0.7500 1 Sn Sn3 4 0.0000 0.3754 0.7500 1 ]
ALEX_PBE	agm004938007	Sr2LiMgF6	data_[Sr8Li4Mg4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1423] _cell_length_b [8.1423] _cell_length_c [8.1423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2LiMgF6] _chemical_formula_sum '[Sr8 Li4 Mg4 F24]' _cell_volume [539.8079] _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 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2533 1 ]
ALEX_PBE	agm003673098	La5DySn5	data_[La10Dy2Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2245] _cell_length_b [6.1626] _cell_length_c [7.3166] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5DySn5] _chemical_formula_sum '[La10 Dy2 Sn10]' _cell_volume [744.9442] _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 0.1576 0.5000 0.7693 1 La La1 4 0.1821 0.5000 0.2717 1 La La2 2 0.0000 0.0000 0.5000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Sn Sn4 4 0.1606 0.0000 0.3717 1 Sn Sn5 4 0.1635 0.0000 0.9182 1 Sn Sn6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm001369621	MgNbZnOs	data_[Mg4Nb4Zn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3465] _cell_length_b [6.3465] _cell_length_c [6.3465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNbZnOs] _chemical_formula_sum '[Mg4 Nb4 Zn4 Os4]' _cell_volume [255.6211] _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 Nb Nb1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004890866	Pa2AgGeO8	data_[Pa2Ag1Ge1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1073] _cell_length_b [5.1073] _cell_length_c [7.2121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2AgGeO8] _chemical_formula_sum '[Pa2 Ag1 Ge1 O8]' _cell_volume [162.9218] _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 [ Pa Pa0 2 0.3333 0.6667 0.8390 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1730 0.3459 0.1477 1 O O4 2 0.3333 0.6667 0.5802 1 ]
ALEX_PBE	agm001541510	TiCd2MoPd	data_[Ti1Cd2Mo1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [P4/mmm] _cell_length_a [5.2442] _cell_length_b [5.2442] _cell_length_c [4.4473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCd2MoPd] _chemical_formula_sum '[Ti1 Cd2 Mo1 Pd1]' _cell_volume [122.3084] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN	agm002694994	BaLiMn2	data_[Ba4Li4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3251] _cell_length_b [7.3251] _cell_length_c [7.3251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaLiMn2] _chemical_formula_sum '[Ba4 Li4 Mn8]' _cell_volume [393.0469] _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 [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.0000 0.5000 1 Mn Mn2 8 0.2500 0.2500 0.2500 1 ]
OQMD	481353	TmTh2As	data_[Tm4Th8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6230] _cell_length_b [7.6230] _cell_length_c [7.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmTh2As] _chemical_formula_sum '[Tm4 Th8 As4]' _cell_volume [442.9760] _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 Th Th1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001998151	Pu2NbRu	data_[Pu6Nb3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9167] _cell_length_b [2.9167] _cell_length_c [31.8376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2NbRu] _chemical_formula_sum '[Pu6 Nb3 Ru3]' _cell_volume [234.5619] _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 [ Pu Pu0 6 0.0000 0.0000 0.0921 1 Nb Nb1 3 0.0000 0.0000 0.0000 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm001410693	LaGdTmLu	data_[La4Gd4Tm4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0514] _cell_length_b [8.0514] _cell_length_c [8.0514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaGdTmLu] _chemical_formula_sum '[La4 Gd4 Tm4 Lu4]' _cell_volume [521.9258] _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 [ La La0 4 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.0000 0.0000 0.5000 1 Lu Lu3 4 0.0000 0.0000 0.0000 1 ]
QE_TB	JQE-845713	YRe2	data_[Y1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.5782] _cell_length_b [4.2055] _cell_length_c [4.3582] _cell_angle_alpha [76.8466] _cell_angle_beta [88.5275] _cell_angle_gamma [70.6166] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YRe2] _chemical_formula_sum '[Y1 Re2]' _cell_volume [60.1538] _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 [ Y Y0 1 0.5000 0.0000 0.5000 1 Re Re1 2 0.1698 0.6677 0.1053 1 ]
ALEX_PBE	agm005843638	Pm3AuC	data_[Pm12Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8991] _cell_length_b [3.7672] _cell_length_c [14.6479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pm3AuC] _chemical_formula_sum '[Pm12 Au4 C4]' _cell_volume [491.0700] _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 [ Pm Pm0 4 0.0118 0.2500 0.3977 1 Pm Pm1 4 0.1768 0.2500 0.9764 1 Pm Pm2 4 0.1945 0.7500 0.1920 1 Au Au3 4 0.0954 0.7500 0.8159 1 C C4 4 0.1603 0.2500 0.5483 1 ]
ALEX_PBE	agm002012293	CaTh2N	data_[Ca3Th6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5829] _cell_length_b [3.5829] _cell_length_c [29.9806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaTh2N] _chemical_formula_sum '[Ca3 Th6 N3]' _cell_volume [333.3017] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Th Th1 6 0.0000 0.0000 0.1181 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003606037	PuZnAu	data_[Pu4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0081] _cell_length_b [15.1865] _cell_length_c [5.3925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PuZnAu] _chemical_formula_sum '[Pu4 Zn4 Au4]' _cell_volume [246.3451] _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 [ Pu Pu0 4 0.5000 0.1809 0.4632 1 Zn Zn1 2 0.0000 0.0000 0.6094 1 Zn Zn2 2 0.5000 0.0000 0.1672 1 Au Au3 4 0.0000 0.1334 0.9598 1 ]
ALEX_PBE	agm001513963	BaMgCu2I	data_[Ba1Mg1Cu2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0486] _cell_length_b [5.0486] _cell_length_c [5.8996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMgCu2I] _chemical_formula_sum '[Ba1 Mg1 Cu2 I1]' _cell_volume [150.3697] _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 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003624899	HfTi2Zn	data_[Hf2Ti4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0787] _cell_length_b [4.7671] _cell_length_c [9.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HfTi2Zn] _chemical_formula_sum '[Hf2 Ti4 Zn2]' _cell_volume [142.5908] _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 0.0000 0.5000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.2298 1 Zn Zn2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004637177	Na3Ca2TaSe6	data_[Na6Ca4Ta2Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1114] _cell_length_b [12.3279] _cell_length_c [7.3085] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Ca2TaSe6] _chemical_formula_sum '[Na6 Ca4 Ta2 Se12]' _cell_volume [605.1696] _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 [ Na Na0 4 0.0000 0.1699 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ca Ca2 4 0.0000 0.3334 0.0000 1 Ta Ta3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2255 0.8494 0.2245 1 Se Se5 4 0.2247 0.0000 0.7791 1 ]
ALEX_PBE	agm003968806	As2IrRu	data_[As4Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0512] _cell_length_b [6.6170] _cell_length_c [3.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [As2IrRu] _chemical_formula_sum '[As4 Ir2 Ru2]' _cell_volume [121.0304] _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 [ As As0 4 0.2500 0.2500 0.0000 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN	agm001581781	SrLi2TeCl	data_[Sr1Li2Te1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9722] _cell_length_b [4.9722] _cell_length_c [6.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLi2TeCl] _chemical_formula_sum '[Sr1 Li2 Te1 Cl1]' _cell_volume [160.7393] _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 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004950545	TmCr2GaO6	data_[Tm3Cr6Ga3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2394] _cell_length_b [5.2394] _cell_length_c [13.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TmCr2GaO6] _chemical_formula_sum '[Tm3 Cr6 Ga3 O18]' _cell_volume [330.6711] _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 [ Tm Tm0 3 0.0000 0.0000 0.1996 1 Cr Cr1 3 0.0000 0.0000 0.4826 1 Cr Cr2 3 0.0000 0.0000 0.9860 1 Ga Ga3 3 0.0000 0.0000 0.6879 1 O O4 9 0.0070 0.3141 0.0780 1 O O5 9 0.0276 0.6269 0.2496 1 ]
ALEX_PBE	agm001228750	TiFe2Sb	data_[Ti1Fe2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1540] _cell_length_b [4.1540] _cell_length_c [3.2425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiFe2Sb] _chemical_formula_sum '[Ti1 Fe2 Sb1]' _cell_volume [55.9512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003759460	Sc5CoSn	data_[Sc20Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0423] _cell_length_b [6.2765] _cell_length_c [10.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sc5CoSn] _chemical_formula_sum '[Sc20 Co4 Sn4]' _cell_volume [626.3897] _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 8 0.1209 0.3221 0.0429 1 Sc Sc1 8 0.2172 0.1949 0.6409 1 Sc Sc2 4 0.0000 0.0246 0.2500 1 Co Co3 4 0.0000 0.0000 0.0000 1 Sn Sn4 4 0.0000 0.4676 0.7500 1 ]
ALEX_PBE	agm001290022	MnAlTcGe	data_[Mn4Al4Tc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0523] _cell_length_b [6.0523] _cell_length_c [6.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnAlTcGe] _chemical_formula_sum '[Mn4 Al4 Tc4 Ge4]' _cell_volume [221.6977] _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 0.0000 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
OQMD	1284342	TlBS2	data_[Tl4B4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.0268] _cell_length_b [7.0268] _cell_length_c [6.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlBS2] _chemical_formula_sum '[Tl4 B4 S8]' _cell_volume [329.7111] _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 0.0000 0.5000 0.2500 1 B B1 4 0.0000 0.0000 0.2500 1 S S2 8 0.1990 0.3010 0.5000 1 ]
ALEX_PBE	agm001799405	KTe2WI	data_[K1Te2W1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2951] _cell_length_b [5.2951] _cell_length_c [6.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTe2WI] _chemical_formula_sum '[K1 Te2 W1 I1]' _cell_volume [172.9647] _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 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004125263

BeMo2Br

data_[Be2Mo4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2289] _cell_length_b [5.0900] _cell_length_c [8.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BeMo2Br] _chemical_formula_sum '[Be2 Mo4 Br2]' _cell_volume [140.1406] _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 [ Be Be0 2 0.0000 0.0000 0.5015 1 Mo Mo1 2 0.0000 0.0000 0.9483 1 Mo Mo2 2 0.0000 0.5000 0.7267 1 Br Br3 2 0.0000 0.5000 0.3235 1 ]

QE_TB

JQE-164392

BaTlO

data_[Ba1Tl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5605] _cell_length_b [3.5605] _cell_length_c [5.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaTlO] _chemical_formula_sum '[Ba1 Tl1 O1]' _cell_volume [60.5692] _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 0.0000 0.0000 0.1232 1 Tl Tl1 1 0.6667 0.3333 0.6098 1 O O2 1 0.3333 0.6667 0.2670 1 ]

ALEX_PBE

agm001660310

NaSrLiIn2

data_[Na1Sr1Li1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1927] _cell_length_b [5.1927] _cell_length_c [5.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSrLiIn2] _chemical_formula_sum '[Na1 Sr1 Li1 In2]' _cell_volume [141.0386] _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 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.0000 1 In In3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004607265

CaTb3(PrSe3)2

data_[Ca2Tb6Pr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2059] _cell_length_b [4.1400] _cell_length_c [8.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb3(PrSe3)2] _chemical_formula_sum '[Ca2 Tb6 Pr4 Se12]' _cell_volume [615.7928] _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 0.0000 0.5000 0.0000 1 Tb Tb1 4 0.1699 0.0000 0.8300 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Pr Pr3 4 0.1712 0.0000 0.3412 1 Se Se4 4 0.0026 0.0000 0.7498 1 Se Se5 4 0.1608 0.5000 0.5912 1 Se Se6 4 0.1656 0.5000 0.0723 1 ]

ALEX_PBE

agm003599224

PmGaH

data_[Pm4Ga4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1791] _cell_length_b [11.8276] _cell_length_c [4.1826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmGaH] _chemical_formula_sum '[Pm4 Ga4 H4]' _cell_volume [206.7431] _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 [ Pm Pm0 4 0.0000 0.3445 0.7500 1 Ga Ga1 4 0.0000 0.0583 0.7500 1 H H2 4 0.0000 0.2517 0.2500 1 ]

ALEX_PBE

agm005895898

Sm2H2Au

data_[Sm8H8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5655] _cell_length_b [7.1774] _cell_length_c [6.5772] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm2H2Au] _chemical_formula_sum '[Sm8 H8 Au4]' _cell_volume [353.2986] _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 8 0.1767 0.3329 0.7014 1 H H1 8 0.1198 0.3827 0.9980 1 Au Au2 4 0.0000 0.0435 0.2500 1 ]

QE_TB

JQE-629990

TiNO2

data_[Ti1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.5454] _cell_length_b [2.5454] _cell_length_c [4.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiNO2] _chemical_formula_sum '[Ti1 N1 O2]' _cell_volume [31.8843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.6230 1 N N1 1 0.0000 0.0000 0.9341 1 O O2 1 0.0000 0.0000 0.4620 1 O O3 1 0.5000 0.5000 0.9910 1 ]

ALEX_PBE

agm004932766

Tb2AsPRh6

data_[Tb4As2P2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 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 [Pmmn] _cell_length_a [5.8380] _cell_length_b [8.6093] _cell_length_c [7.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2AsPRh6] _chemical_formula_sum '[Tb4 As2 P2 Rh12]' _cell_volume [365.6961] _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 4 0.0000 0.2281 0.2350 1 As As1 2 0.0000 0.5000 0.7856 1 P P2 2 0.0000 0.0000 0.7291 1 Rh Rh3 4 0.0000 0.2510 0.6352 1 Rh Rh4 4 0.2320 0.5000 0.4901 1 Rh Rh5 4 0.2323 0.5000 0.0583 1 ]

ALEX_PBE

agm003548200

Hg3SeF3

data_[Hg18Se6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.2028] _cell_length_b [7.2028] _cell_length_c [19.1909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Hg3SeF3] _chemical_formula_sum '[Hg18 Se6 F18]' _cell_volume [862.2334] _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 [ Hg Hg0 18 0.0073 0.6902 0.2501 1 Se Se1 6 0.0000 0.0000 0.3279 1 F F2 18 0.0301 0.7456 0.1235 1 ]

OQMD

1030724

ScTcAsO

data_[Sc2Tc2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 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 [4.2385] _cell_length_b [4.2385] _cell_length_c [6.4173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScTcAsO] _chemical_formula_sum '[Sc2 Tc2 As2 O2]' _cell_volume [115.2888] _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 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.8513 1 As As2 2 0.0000 0.5000 0.2364 1 O O3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002272295

YFe5Ir

data_[Y1Fe5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8890] _cell_length_b [3.8890] _cell_length_c [6.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YFe5Ir] _chemical_formula_sum '[Y1 Fe5 Ir1]' _cell_volume [100.0057] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2897 1 Fe Fe2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001411045

SmPuThHg

data_[Sm4Pu4Th4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6517] _cell_length_b [7.6517] _cell_length_c [7.6517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmPuThHg] _chemical_formula_sum '[Sm4 Pu4 Th4 Hg4]' _cell_volume [447.9955] _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 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]

OQMD

1740368

NaCoF4

data_[Na4Co4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6935] _cell_length_b [14.3716] _cell_length_c [5.1784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCoF4] _chemical_formula_sum '[Na4 Co4 F16]' _cell_volume [274.8773] _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 0.1841 0.7500 1 Co Co1 4 0.0000 0.4073 0.7500 1 F F2 8 0.0000 0.3174 0.0035 1 F F3 4 0.0000 0.0924 0.2500 1 F F4 4 0.0000 0.5000 0.0000 1 ]

MP

mp-1229297

Ce3Al3Pd2Pt

data_[Ce12Al12Pd8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.2113] _cell_length_b [4.4443] _cell_length_c [23.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ce3Al3Pd2Pt] _chemical_formula_sum '[Ce12 Al12 Pd8 Pt4]' _cell_volume [749.1340] _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 [ Ce Ce0 1 0.0286 0.0000 0.7740 1 Ce Ce1 1 0.0319 0.0000 0.1074 1 Ce Ce2 1 0.0322 0.0000 0.4404 1 Ce Ce3 1 0.4684 0.5000 0.6067 1 Ce Ce4 1 0.4692 0.5000 0.2734 1 Ce Ce5 1 0.4695 0.5000 0.9397 1 Ce Ce6 1 0.5275 0.0000 0.0591 1 Ce Ce7 1 0.5276 0.0000 0.3923 1 Ce Ce8 1 0.5280 0.0000 0.7256 1 Ce Ce9 1 0.9669 0.5000 0.5600 1 Ce Ce10 1 0.9677 0.5000 0.2262 1 Ce Ce11 1 0.9686 0.5000 0.8933 1 Al Al12 1 0.1492 0.0000 0.6448 1 Al Al13 1 0.1492 0.0000 0.3110 1 Al Al14 1 0.1497 0.0000 0.9781 1 Al Al15 1 0.3495 0.5000 0.1436 1 Al Al16 1 0.3499 0.5000 0.4768 1 Al Al17 1 0.3524 0.5000 0.8096 1 Al Al18 1 0.6475 0.0000 0.5222 1 Al Al19 1 0.6484 0.0000 0.1890 1 Al Al20 1 0.6492 0.0000 0.8551 1 Al Al21 1 0.8526 0.5000 0.6904 1 Al Al22 1 0.8543 0.5000 0.0235 1 Al Al23 1 0.8544 0.5000 0.3564 1 Pd Pd24 1 0.2853 0.0000 0.2040 1 Pd Pd25 1 0.2853 0.0000 0.5374 1 Pd Pd26 1 0.2855 0.0000 0.8705 1 Pd Pd27 1 0.7133 0.5000 0.4630 1 Pd Pd28 1 0.7133 0.5000 0.1298 1 Pd Pd29 1 0.7847 0.0000 0.6297 1 Pd Pd30 1 0.7850 0.0000 0.9630 1 Pd Pd31 1 0.7853 0.0000 0.2962 1 Pt Pt32 1 0.2168 0.5000 0.7036 1 Pt Pt33 1 0.2182 0.5000 0.3706 1 Pt Pt34 1 0.2185 0.5000 0.0375 1 Pt Pt35 1 0.7164 0.5000 0.7961 1 ]

ALEX_PBE

agm003435776

Ti3Co2Ni

data_[Ti3Co2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9655] _cell_length_b [2.9655] _cell_length_c [9.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti3Co2Ni] _chemical_formula_sum '[Ti3 Co2 Ni1]' _cell_volume [79.7000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.5000 0.5000 0.3288 1 Ti Ti1 1 0.5000 0.5000 0.0000 1 Co Co2 2 0.0000 0.0000 0.1635 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004034155

TaIrPb2

data_[Ta1Ir1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9206] _cell_length_b [4.9206] _cell_length_c [3.3524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaIrPb2] _chemical_formula_sum '[Ta1 Ir1 Pb2]' _cell_volume [81.1701] _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 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005240561

Mg14BSb

data_[Mg28B2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [9.0462] _cell_length_b [7.5555] _cell_length_c [10.3646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg14BSb] _chemical_formula_sum '[Mg28 B2 Sb2]' _cell_volume [708.4101] _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 8 0.1980 0.1906 0.8659 1 Mg Mg1 4 0.0000 0.2148 0.1302 1 Mg Mg2 4 0.2201 0.0000 0.6019 1 Mg Mg3 4 0.2806 0.0000 0.1459 1 Mg Mg4 4 0.5000 0.2055 0.6653 1 Mg Mg5 2 0.5000 0.0000 0.3929 1 Mg Mg6 2 0.5000 0.0000 0.9240 1 B B7 2 0.0000 0.0000 0.7491 1 Sb Sb8 2 0.0000 0.0000 0.3840 1 ]

ALEX_PBE

agm005859567

Sm2AlIn3

data_[Sm16Al8In24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.4525] _cell_length_b [9.6865] _cell_length_c [16.8235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sm2AlIn3] _chemical_formula_sum '[Sm16 Al8 In24]' _cell_volume [1214.4624] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.2482 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Al Al2 8 0.0000 0.0000 0.1667 1 In In3 16 0.0000 0.2440 0.0852 1 In In4 8 0.0000 0.0000 0.3298 1 ]

OQMD

1732766

Tl2Ni(AsS3)2

data_[Tl2Ni1As2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.4394] _cell_length_b [6.4394] _cell_length_c [7.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tl2Ni(AsS3)2] _chemical_formula_sum '[Tl2 Ni1 As2 S6]' _cell_volume [256.2508] _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 2 0.3333 0.6667 0.3959 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.9530 1 S S3 6 0.1109 0.3159 0.7940 1 ]

ALEX_PBE

agm005581177

Cs12Se3I5

data_[Cs12Se3I5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [16.0186] _cell_length_b [16.0186] _cell_length_c [5.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cs12Se3I5] _chemical_formula_sum '[Cs12 Se3 I5]' _cell_volume [1223.3933] _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 [ Cs Cs0 6 0.1981 0.7521 0.0000 1 Cs Cs1 3 0.0000 0.1863 0.5000 1 Cs Cs2 3 0.0000 0.4649 0.5000 1 Se Se3 3 0.0000 0.3335 0.0000 1 I I4 3 0.0000 0.7069 0.5000 1 I I5 2 0.3333 0.6667 0.5000 1 ]

OQMD

1232042

PrBr2

data_[Pr2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.5382] _cell_length_b [7.5382] _cell_length_c [3.7656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [PrBr2] _chemical_formula_sum '[Pr2 Br4]' _cell_volume [213.9774] _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 [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Br Br1 4 0.2199 0.7801 0.5000 1 ]

ALEX_PBE

agm002830884

Ga2AgI

data_[Ga8Ag4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8402] _cell_length_b [5.8402] _cell_length_c [15.5080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ga2AgI] _chemical_formula_sum '[Ga8 Ag4 I4]' _cell_volume [528.9370] _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 [ Ga Ga0 8 0.1452 0.2500 0.6250 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001653634

K2SrCdH

data_[K2Sr1Cd1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4422] _cell_length_b [5.4422] _cell_length_c [5.5913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2SrCdH] _chemical_formula_sum '[K2 Sr1 Cd1 H1]' _cell_volume [165.6012] _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 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004031677

MgMn2Ag

data_[Mg2Mn4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3781] _cell_length_b [2.8982] _cell_length_c [4.9573] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgMn2Ag] _chemical_formula_sum '[Mg2 Mn4 Ag2]' _cell_volume [132.1303] _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 0.2494 0.5000 0.2487 1 Mn Mn1 2 0.2539 0.0000 0.7628 1 Mn Mn2 2 0.4934 0.5000 0.9868 1 Ag Ag3 2 0.0034 0.5000 0.5017 1 ]

ALEX_PBE

agm004468839

AgHg

data_[Ag6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.9513] _cell_length_b [7.9513] _cell_length_c [7.9513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [AgHg] _chemical_formula_sum '[Ag6 Hg6]' _cell_volume [502.7016] _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 [ Ag Ag0 6 0.0000 0.2500 0.5000 1 Hg Hg1 6 0.0000 0.5000 0.2500 1 ]

OQMD

1344687

Eu3WO6

data_[Eu6W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6228] _cell_length_b [5.9292] _cell_length_c [9.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5594] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Eu3WO6] _chemical_formula_sum '[Eu6 W2 O12]' _cell_volume [269.8816] _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 [ Eu Eu0 4 0.2261 0.5609 0.7451 1 Eu Eu1 2 0.0000 0.0000 0.5000 1 W W2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1690 0.6748 0.4489 1 O O4 4 0.2636 0.2277 0.4298 1 O O5 4 0.3924 0.5508 0.2771 1 ]

ALEX_PBE

agm002112758

CuNiRu

data_[Cu4Ni4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2509] _cell_length_b [3.6458] _cell_length_c [5.2108] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CuNiRu] _chemical_formula_sum '[Cu4 Ni4 Ru4]' _cell_volume [147.9402] _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 [ Cu Cu0 2 0.2239 0.0000 0.0352 1 Cu Cu1 2 0.3881 0.5000 0.3398 1 Ni Ni2 2 0.0536 0.5000 0.1917 1 Ni Ni3 2 0.2197 0.0000 0.5166 1 Ru Ru4 2 0.0578 0.5000 0.6924 1 Ru Ru5 2 0.3876 0.5000 0.8364 1 ]

QE_TB

JQE-488248

MnHN

data_[Mn1H1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.6928] _cell_length_b [2.6928] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnHN] _chemical_formula_sum '[Mn1 H1 N1]' _cell_volume [33.2318] _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 [ Mn Mn0 1 0.3333 0.6667 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 N N2 1 0.6667 0.3333 0.0000 1 ]

ALEX_PBE

agm002982889

V2TcH2

data_[V4Tc2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.6860] _cell_length_b [5.6860] _cell_length_c [2.9297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2TcH2] _chemical_formula_sum '[V4 Tc2 H4]' _cell_volume [94.7205] _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 4 0.1605 0.6605 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 H H2 4 0.1550 0.3450 0.0000 1 ]

ALEX_PBE

agm002652363

Ge2SbC

data_[Ge8Sb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6421] _cell_length_b [6.6421] _cell_length_c [6.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2SbC] _chemical_formula_sum '[Ge8 Sb4 C4]' _cell_volume [293.0374] _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 [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001504450

YCr2NiSb

data_[Y1Cr2Ni1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0132] _cell_length_b [5.0132] _cell_length_c [5.5996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCr2NiSb] _chemical_formula_sum '[Y1 Cr2 Ni1 Sb1]' _cell_volume [140.7322] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]

MP

mp-2436

EuZn5

data_[Eu1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4504] _cell_length_b [5.4504] _cell_length_c [4.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [EuZn5] _chemical_formula_sum '[Eu1 Zn5]' _cell_volume [110.0234] _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 [ Eu Eu0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]

ALEX_PBE

agm004996566

PmNdSm2Sc

data_[Pm2Nd2Sm4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.2838] _cell_length_b [7.8796] _cell_length_c [6.6126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmNdSm2Sc] _chemical_formula_sum '[Pm2 Nd2 Sm4 Sc2]' _cell_volume [327.4144] _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 0.2500 0.0000 0.5915 1 Nd Nd1 2 0.2500 0.5000 0.8010 1 Sm Sm2 4 0.2500 0.2904 0.2772 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002623791

BaYTl3

data_[Ba1Y1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8947] _cell_length_b [5.8947] _cell_length_c [5.8947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaYTl3] _chemical_formula_sum '[Ba1 Y1 Tl3]' _cell_volume [204.8285] _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 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Tl Tl2 3 0.0000 0.0000 0.5000 1 ]

OQMD

1285092

Mg2CoAs2

data_[Mg2Co1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2423] _cell_length_b [4.2423] _cell_length_c [5.8797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2CoAs2] _chemical_formula_sum '[Mg2 Co1 As2]' _cell_volume [91.6418] _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 2 0.3333 0.6667 0.6653 1 Co Co1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.1864 1 ]

ALEX_PBE

agm005457724

SrTaTe4

data_[Sr4Ta4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0180] _cell_length_b [9.0180] _cell_length_c [9.0180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTaTe4] _chemical_formula_sum '[Sr4 Ta4 Te16]' _cell_volume [733.3757] _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 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Te Te2 16 0.1257 0.1257 0.6257 1 ]

OQMD

1545109

LaTe2Pb

data_[La1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6148] _cell_length_b [4.6148] _cell_length_c [6.5769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTe2Pb] _chemical_formula_sum '[La1 Te2 Pb1]' _cell_volume [140.0666] _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 [ La La0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm005046495

AcInHgPd3

data_[Ac4In4Hg4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0714] _cell_length_b [12.7698] _cell_length_c [7.3343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcInHgPd3] _chemical_formula_sum '[Ac4 In4 Hg4 Pd12]' _cell_volume [568.6338] _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 0.1634 0.7500 1 In In1 4 0.0000 0.1344 0.2500 1 Hg Hg2 4 0.0000 0.4124 0.7500 1 Pd Pd3 8 0.2292 0.0000 0.0000 1 Pd Pd4 4 0.0000 0.3503 0.2500 1 ]

OQMD

1621536

Ho2Al4RhAu

data_[Ho4Al8Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.9940] _cell_length_b [4.2769] _cell_length_c [10.2356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ho2Al4RhAu] _chemical_formula_sum '[Ho4 Al8 Rh2 Au2]' _cell_volume [306.1740] _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 [ Ho Ho0 2 0.0000 0.0000 0.9266 1 Ho Ho1 2 0.5000 0.0000 0.0704 1 Al Al2 4 0.2029 0.0000 0.6410 1 Al Al3 4 0.3095 0.0000 0.3595 1 Rh Rh4 2 0.5000 0.0000 0.7897 1 Au Au5 2 0.0000 0.0000 0.2124 1 ]

ALEX_PBE

agm005849128

Li(Ca4Tl)2

data_[Li2Ca16Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4698] _cell_length_b [9.3354] _cell_length_c [14.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li(Ca4Tl)2] _chemical_formula_sum '[Li2 Ca16 Tl4]' _cell_volume [757.5816] _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 [ Li Li0 2 0.0000 0.0000 0.5000 1 Ca Ca1 8 0.0000 0.2898 0.3406 1 Ca Ca2 4 0.0000 0.1770 0.0000 1 Ca Ca3 4 0.0000 0.5000 0.1359 1 Tl Tl4 4 0.0000 0.0000 0.2023 1 ]

ALEX_PBE

agm004660833

Tb3Pm(Er3Th)2

data_[Tb6Pm2Er12Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1588] _cell_length_b [10.6596] _cell_length_c [11.6708] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pm(Er3Th)2] _chemical_formula_sum '[Tb6 Pm2 Er12 Th4]' _cell_volume [754.2248] _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 4 0.0000 0.1663 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Er Er3 8 0.2478 0.3311 0.7518 1 Er Er4 4 0.2453 0.5000 0.2485 1 Th Th5 4 0.0000 0.3333 0.0000 1 ]

ALEX_PBE

agm003459800

Ca(Pm2Ir)2

data_[Ca2Pm8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.6250] _cell_length_b [7.6375] _cell_length_c [8.5424] _cell_angle_alpha [105.9233] _cell_angle_beta [105.9215] _cell_angle_gamma [96.1343] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ca(Pm2Ir)2] _chemical_formula_sum '[Ca2 Pm8 Ir4]' _cell_volume [451.0309] _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 1 0.8519 0.1329 0.0147 1 Ca Ca1 1 0.8811 0.1050 0.5142 1 Pm Pm2 1 0.1462 0.8832 0.7761 1 Pm Pm3 1 0.1589 0.8919 0.2742 1 Pm Pm4 1 0.1765 0.4243 0.4177 1 Pm Pm5 1 0.1779 0.4212 0.9196 1 Pm Pm6 1 0.5273 0.8604 0.6143 1 Pm Pm7 1 0.6092 0.7791 0.1130 1 Pm Pm8 1 0.6423 0.4105 0.7749 1 Pm Pm9 1 0.6452 0.4095 0.2875 1 Ir Ir10 1 0.2781 0.1457 0.6271 1 Ir Ir11 1 0.3750 0.6294 0.7694 1 Ir Ir12 1 0.3813 0.6276 0.2700 1 Ir Ir13 1 0.8991 0.5293 0.1274 1 ]

ALEX_PBE

agm003865269

Be2In

data_[Be2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1296] _cell_length_b [3.1296] _cell_length_c [4.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2In] _chemical_formula_sum '[Be2 In1]' _cell_volume [43.3354] _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 2 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005920303

La12Pm3Mg

data_[La12Pm3Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2103] _cell_length_b [5.2103] _cell_length_c [20.9349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La12Pm3Mg] _chemical_formula_sum '[La12 Pm3 Mg1]' _cell_volume [568.3196] _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 [ La La0 4 0.0000 0.5000 0.1225 1 La La1 4 0.0000 0.5000 0.3733 1 La La2 2 0.5000 0.5000 0.2476 1 La La3 1 0.5000 0.5000 0.0000 1 La La4 1 0.5000 0.5000 0.5000 1 Pm Pm5 2 0.0000 0.0000 0.2465 1 Pm Pm6 1 0.0000 0.0000 0.5000 1 Mg Mg7 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001352128

CaSmAgPd

data_[Ca4Sm4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2482] _cell_length_b [7.2482] _cell_length_c [7.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSmAgPd] _chemical_formula_sum '[Ca4 Sm4 Ag4 Pd4]' _cell_volume [380.7975] _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 Sm Sm1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm005879455

Pr3Er3Tm

data_[Pr18Er18Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7000] _cell_length_b [8.7000] _cell_length_c [21.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr3Er3Tm] _chemical_formula_sum '[Pr18 Er18 Tm6]' _cell_volume [1428.4780] _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 [ Pr Pr0 18 0.0064 0.2445 0.0590 1 Er Er1 18 0.0575 0.2737 0.2136 1 Tm Tm2 6 0.0000 0.0000 0.3487 1 ]

ALEX_PBE

agm001624426

Rb2NaHgS

data_[Rb2Na1Hg1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5323] _cell_length_b [6.5323] _cell_length_c [5.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2NaHgS] _chemical_formula_sum '[Rb2 Na1 Hg1 S1]' _cell_volume [224.6222] _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 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003297457

Tl4Pb

data_[Tl8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6938] _cell_length_b [16.1370] _cell_length_c [3.4320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl4Pb] _chemical_formula_sum '[Tl8 Pb2]' _cell_volume [315.3411] _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 4 0.0000 0.1118 0.0000 1 Tl Tl1 4 0.0000 0.3093 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm006187897

La4Dy

data_[La4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9411] _cell_length_b [5.9411] _cell_length_c [5.9411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La4Dy] _chemical_formula_sum '[La4 Dy1]' _cell_volume [209.6995] _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 [ La La0 3 0.0000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 ]

OQMD

1368652

Yb2TaGaO6

data_[Yb4Ta2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3578] _cell_length_b [5.4314] _cell_length_c [5.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Yb2TaGaO6] _chemical_formula_sum '[Yb4 Ta2 Ga2 O12]' _cell_volume [226.0639] _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 [ Yb Yb0 4 0.2486 0.5000 0.2286 1 Ta Ta1 2 0.0000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0552 0.2486 0.8062 1 O O4 4 0.2492 0.5000 0.6499 1 ]

ALEX_PBE

agm004479444

Rb2TeAsI6

data_[Rb8Te4As4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0994] _cell_length_b [12.0994] _cell_length_c [12.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TeAsI6] _chemical_formula_sum '[Rb8 Te4 As4 I24]' _cell_volume [1771.3072] _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 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2417 1 ]

ALEX_PBE

agm005210030

CsGaSnAu

data_[Cs3Ga3Sn3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4956] _cell_length_b [4.4956] _cell_length_c [22.5282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsGaSnAu] _chemical_formula_sum '[Cs3 Ga3 Sn3 Au3]' _cell_volume [394.3121] _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 [ Cs Cs0 3 0.0000 0.0000 0.4760 1 Ga Ga1 3 0.0000 0.0000 0.6895 1 Sn Sn2 3 0.0000 0.0000 0.2736 1 Au Au3 3 0.0000 0.0000 0.9910 1 ]

QE_TB

JQE-705069

PdSe

data_[Pd1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4226] _cell_length_b [3.4226] _cell_length_c [2.6036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PdSe] _chemical_formula_sum '[Pd1 Se1]' _cell_volume [30.4981] _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 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm005749444

Ba3Zn2Pd

data_[Ba12Zn8Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5694] _cell_length_b [4.6592] _cell_length_c [13.6323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba3Zn2Pd] _chemical_formula_sum '[Ba12 Zn8 Pd4]' _cell_volume [861.8748] _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 [ Ba Ba0 4 0.0615 0.2500 0.3727 1 Ba Ba1 4 0.1119 0.7500 0.9437 1 Ba Ba2 4 0.2136 0.2500 0.7001 1 Zn Zn3 4 0.0382 0.7500 0.1835 1 Zn Zn4 4 0.2136 0.7500 0.5124 1 Pd Pd5 4 0.1248 0.2500 0.1309 1 ]

OQMD

513393

ZrHg2Ru

data_[Zr4Hg8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6836] _cell_length_b [6.6836] _cell_length_c [6.6836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrHg2Ru] _chemical_formula_sum '[Zr4 Hg8 Ru4]' _cell_volume [298.5577] _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 Hg Hg1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]

OQMD

1576573

Ca2MgAgH6

data_[Ca8Mg4Ag4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7182] _cell_length_b [7.7182] _cell_length_c [7.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2MgAgH6] _chemical_formula_sum '[Ca8 Mg4 Ag4 H24]' _cell_volume [459.7867] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 H H3 24 0.0000 0.0000 0.2535 1 ]

ALEX_SCAN

agm004141686

Be2CoHg

data_[Be4Co2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.4159] _cell_length_b [3.4159] _cell_length_c [7.8657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Be2CoHg] _chemical_formula_sum '[Be4 Co2 Hg2]' _cell_volume [91.7792] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.2500 1 Co Co2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 ]

ALEX_PBE

agm001273679

PmEuRh

data_[Pm1Eu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1008] _cell_length_b [4.1008] _cell_length_c [6.5195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmEuRh] _chemical_formula_sum '[Pm1 Eu1 Rh1]' _cell_volume [94.9491] _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 [ Pm Pm0 1 0.0000 0.0000 0.2352 1 Eu Eu1 1 0.3333 0.6667 0.7524 1 Rh Rh2 1 0.6667 0.3333 0.0123 1 ]

OQMD

530313

NpGaNi2

data_[Np4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 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 [6.2589] _cell_length_b [6.2589] _cell_length_c [6.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpGaNi2] _chemical_formula_sum '[Np4 Ga4 Ni8]' _cell_volume [245.1830] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004920017

UTl(CrS2)4

data_[U3Tl3Cr12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.7859] _cell_length_b [6.7859] _cell_length_c [19.6970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [UTl(CrS2)4] _chemical_formula_sum '[U3 Tl3 Cr12 S24]' _cell_volume [785.4950] _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 [ U U0 3 0.0000 0.0000 0.0113 1 Tl Tl1 3 0.0000 0.0000 0.3453 1 Cr Cr2 9 0.0511 0.5256 0.4991 1 Cr Cr3 3 0.0000 0.0000 0.6331 1 S S4 9 0.0077 0.5039 0.7728 1 S S5 9 0.1741 0.3483 0.5771 1 S S6 3 0.0000 0.0000 0.2107 1 S S7 3 0.0000 0.0000 0.7524 1 ]

ALEX_PBE

agm003571713

Li3MgCd6

data_[Li18Mg6Cd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.5457] _cell_length_b [10.5457] _cell_length_c [12.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li3MgCd6] _chemical_formula_sum '[Li18 Mg6 Cd36]' _cell_volume [1237.9525] _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 [ Li Li0 18 0.0218 0.4474 0.7078 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 0.0000 0.0000 0.5000 1 Cd Cd3 18 0.0434 0.1883 0.8076 1 Cd Cd4 18 0.0567 0.6019 0.0858 1 ]

OQMD

1052112

SnPbSeO

data_[Sn2Pb2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1685] _cell_length_b [4.1685] _cell_length_c [10.9719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SnPbSeO] _chemical_formula_sum '[Sn2 Pb2 Se2 O2]' _cell_volume [190.6479] _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 [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.3739 1 Se Se2 2 0.0000 0.5000 0.7765 1 O O3 2 0.0000 0.5000 0.5833 1 ]

ALEX_PBE

agm003973796

KHgOs2

data_[K2Hg2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8060] _cell_length_b [5.4203] _cell_length_c [9.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KHgOs2] _chemical_formula_sum '[K2 Hg2 Os4]' _cell_volume [191.4063] _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 0.2627 1 Hg Hg1 2 0.0000 0.0000 0.4661 1 Os Os2 2 0.0000 0.0000 0.0640 1 Os Os3 2 0.0000 0.5000 0.7072 1 ]

OQMD

1756437

NbCu(ReO4)2

data_[Nb1Cu1Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9415] _cell_length_b [5.6154] _cell_length_c [5.6161] _cell_angle_alpha [73.8028] _cell_angle_beta [85.5219] _cell_angle_gamma [65.9229] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NbCu(ReO4)2] _chemical_formula_sum '[Nb1 Cu1 Re2 O8]' _cell_volume [136.5181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.0000 0.0000 1 Re Re1 2 0.2197 0.5064 0.3705 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 O O3 2 0.2118 0.2431 0.7039 1 O O4 2 0.2456 0.2432 0.2139 1 O O5 2 0.2848 0.7653 0.0939 1 O O6 2 0.3340 0.6784 0.5836 1 ]

ALEX_PBE

agm004909448

CdH2AuF8

data_[Cd1H2Au1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7798] _cell_length_b [5.0452] _cell_length_c [6.9650] _cell_angle_alpha [82.0359] _cell_angle_beta [89.9756] _cell_angle_gamma [76.9141] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdH2AuF8] _chemical_formula_sum '[Cd1 H2 Au1 F8]' _cell_volume [161.9397] _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 0.0000 0.0000 0.5000 1 H H1 2 0.2695 0.4650 0.3459 1 Au Au2 1 0.0000 0.0000 0.0000 1 F F3 2 0.2072 0.8062 0.7923 1 F F4 2 0.2116 0.7416 0.2722 1 F F5 2 0.2604 0.2479 0.9896 1 F F6 2 0.3119 0.2854 0.4375 1 ]

ALEX_PBE

agm004979135

PuCd(PN3)2

data_[Pu4Cd4P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1010] _cell_length_b [9.7278] _cell_length_c [5.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8868] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PuCd(PN3)2] _chemical_formula_sum '[Pu4 Cd4 P8 N24]' _cell_volume [487.1508] _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 [ Pu Pu0 4 0.0000 0.2971 0.2500 1 Cd Cd1 4 0.0000 0.0895 0.7500 1 P P2 8 0.2098 0.4196 0.7702 1 N N3 8 0.1179 0.2894 0.6176 1 N N4 8 0.1294 0.1146 0.1680 1 N N5 8 0.1577 0.4512 0.0506 1 ]

ALEX_PBE

agm001953426

CaGaBi2

data_[Ca3Ga3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8782] _cell_length_b [3.8782] _cell_length_c [30.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaGaBi2] _chemical_formula_sum '[Ca3 Ga3 Bi6]' _cell_volume [400.2304] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 6 0.0000 0.0000 0.1052 1 ]

ALEX_PBE

agm001261173

ThSiH

data_[Th1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9493] _cell_length_b [3.9493] _cell_length_c [4.2227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThSiH] _chemical_formula_sum '[Th1 Si1 H1]' _cell_volume [57.0362] _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 [ Th Th0 1 0.3333 0.6667 0.0000 1 Si Si1 1 0.6667 0.3333 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003502898

Tb(Dy3Tl)2

data_[Tb2Dy12Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.6550] _cell_length_b [5.6550] _cell_length_c [21.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tb(Dy3Tl)2] _chemical_formula_sum '[Tb2 Dy12 Tl4]' _cell_volume [672.2994] _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 0.0000 1 Dy Dy1 8 0.1915 0.1915 0.5677 1 Dy Dy2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.3084 1 ]

OQMD

1514403

K2RbAs2Pd3

data_[K6Rb3As6Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8627] _cell_length_b [5.8627] _cell_length_c [21.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2RbAs2Pd3] _chemical_formula_sum '[K6 Rb3 As6 Pd9]' _cell_volume [629.6282] _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 6 0.0000 0.0000 0.0851 1 Rb Rb1 3 -0.0000 -0.0000 0.5000 1 As As2 6 0.0000 0.0000 0.2486 1 Pd Pd3 9 0.0000 0.5000 0.0000 1 ]

OQMD

421814

SrLiGe2

data_[Sr4Li4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1547] _cell_length_b [7.1547] _cell_length_c [7.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLiGe2] _chemical_formula_sum '[Sr4 Li4 Ge8]' _cell_volume [366.2539] _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 0.0000 1 Li Li1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005638012

Sc3(InPd2)2

data_[Sc3In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6503] _cell_length_b [4.6503] _cell_length_c [8.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sc3(InPd2)2] _chemical_formula_sum '[Sc3 In2 Pd4]' _cell_volume [165.1808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3333 0.6667 0.9127 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 In In2 2 0.3333 0.6667 0.2787 1 Pd Pd3 2 0.0000 0.0000 0.1617 1 Pd Pd4 2 0.3333 0.6667 0.5977 1 ]

ALEX_PBE

agm002603345

In3SiPd

data_[In3Si1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1287] _cell_length_b [5.1287] _cell_length_c [5.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [In3SiPd] _chemical_formula_sum '[In3 Si1 Pd1]' _cell_volume [134.9007] _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 3 0.0000 0.0000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]

MP

mp-1219442

SbTePd2

data_[Sb1Te1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1881] _cell_length_b [4.1881] _cell_length_c [5.7107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SbTePd2] _chemical_formula_sum '[Sb1 Te1 Pd2]' _cell_volume [86.7463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.6667 0.3333 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2541 1 ]

ALEX_PBE

agm001277297

LiTbNi

data_[Li1Tb1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2186] _cell_length_b [4.2186] _cell_length_c [3.6089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiTbNi] _chemical_formula_sum '[Li1 Tb1 Ni1]' _cell_volume [55.6223] _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 0.6667 0.3333 0.5000 1 Tb Tb1 1 0.3333 0.6667 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003744454

Y4GaSn

data_[Y16Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0191] _cell_length_b [13.6646] _cell_length_c [6.1682] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y4GaSn] _chemical_formula_sum '[Y16 Ga4 Sn4]' _cell_volume [682.5269] _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 [ Y Y0 8 0.1157 0.1810 0.0781 1 Y Y1 8 0.2053 0.4245 0.3185 1 Ga Ga2 4 0.0000 0.0002 0.7500 1 Sn Sn3 4 0.0000 0.3754 0.7500 1 ]

ALEX_PBE

agm004938007

Sr2LiMgF6

data_[Sr8Li4Mg4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1423] _cell_length_b [8.1423] _cell_length_c [8.1423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2LiMgF6] _chemical_formula_sum '[Sr8 Li4 Mg4 F24]' _cell_volume [539.8079] _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 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2533 1 ]

ALEX_PBE

agm003673098

La5DySn5

data_[La10Dy2Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2245] _cell_length_b [6.1626] _cell_length_c [7.3166] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5DySn5] _chemical_formula_sum '[La10 Dy2 Sn10]' _cell_volume [744.9442] _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 0.1576 0.5000 0.7693 1 La La1 4 0.1821 0.5000 0.2717 1 La La2 2 0.0000 0.0000 0.5000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Sn Sn4 4 0.1606 0.0000 0.3717 1 Sn Sn5 4 0.1635 0.0000 0.9182 1 Sn Sn6 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm001369621

MgNbZnOs

data_[Mg4Nb4Zn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3465] _cell_length_b [6.3465] _cell_length_c [6.3465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgNbZnOs] _chemical_formula_sum '[Mg4 Nb4 Zn4 Os4]' _cell_volume [255.6211] _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 Nb Nb1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004890866

Pa2AgGeO8

data_[Pa2Ag1Ge1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1073] _cell_length_b [5.1073] _cell_length_c [7.2121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2AgGeO8] _chemical_formula_sum '[Pa2 Ag1 Ge1 O8]' _cell_volume [162.9218] _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 [ Pa Pa0 2 0.3333 0.6667 0.8390 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1730 0.3459 0.1477 1 O O4 2 0.3333 0.6667 0.5802 1 ]

ALEX_PBE

agm001541510

TiCd2MoPd

data_[Ti1Cd2Mo1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [P4/mmm] _cell_length_a [5.2442] _cell_length_b [5.2442] _cell_length_c [4.4473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCd2MoPd] _chemical_formula_sum '[Ti1 Cd2 Mo1 Pd1]' _cell_volume [122.3084] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]

ALEX_SCAN

agm002694994

BaLiMn2

data_[Ba4Li4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3251] _cell_length_b [7.3251] _cell_length_c [7.3251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaLiMn2] _chemical_formula_sum '[Ba4 Li4 Mn8]' _cell_volume [393.0469] _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 [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.0000 0.5000 1 Mn Mn2 8 0.2500 0.2500 0.2500 1 ]

OQMD

481353

TmTh2As

data_[Tm4Th8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6230] _cell_length_b [7.6230] _cell_length_c [7.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmTh2As] _chemical_formula_sum '[Tm4 Th8 As4]' _cell_volume [442.9760] _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 Th Th1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001998151

Pu2NbRu

data_[Pu6Nb3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9167] _cell_length_b [2.9167] _cell_length_c [31.8376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2NbRu] _chemical_formula_sum '[Pu6 Nb3 Ru3]' _cell_volume [234.5619] _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 [ Pu Pu0 6 0.0000 0.0000 0.0921 1 Nb Nb1 3 0.0000 0.0000 0.0000 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm001410693

LaGdTmLu

data_[La4Gd4Tm4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0514] _cell_length_b [8.0514] _cell_length_c [8.0514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaGdTmLu] _chemical_formula_sum '[La4 Gd4 Tm4 Lu4]' _cell_volume [521.9258] _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 [ La La0 4 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.0000 0.0000 0.5000 1 Lu Lu3 4 0.0000 0.0000 0.0000 1 ]

QE_TB

JQE-845713

YRe2

data_[Y1Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.5782] _cell_length_b [4.2055] _cell_length_c [4.3582] _cell_angle_alpha [76.8466] _cell_angle_beta [88.5275] _cell_angle_gamma [70.6166] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YRe2] _chemical_formula_sum '[Y1 Re2]' _cell_volume [60.1538] _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 [ Y Y0 1 0.5000 0.0000 0.5000 1 Re Re1 2 0.1698 0.6677 0.1053 1 ]

ALEX_PBE

agm005843638

Pm3AuC

data_[Pm12Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8991] _cell_length_b [3.7672] _cell_length_c [14.6479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pm3AuC] _chemical_formula_sum '[Pm12 Au4 C4]' _cell_volume [491.0700] _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 [ Pm Pm0 4 0.0118 0.2500 0.3977 1 Pm Pm1 4 0.1768 0.2500 0.9764 1 Pm Pm2 4 0.1945 0.7500 0.1920 1 Au Au3 4 0.0954 0.7500 0.8159 1 C C4 4 0.1603 0.2500 0.5483 1 ]

ALEX_PBE

agm002012293

CaTh2N

data_[Ca3Th6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5829] _cell_length_b [3.5829] _cell_length_c [29.9806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaTh2N] _chemical_formula_sum '[Ca3 Th6 N3]' _cell_volume [333.3017] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Th Th1 6 0.0000 0.0000 0.1181 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003606037

PuZnAu

data_[Pu4Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0081] _cell_length_b [15.1865] _cell_length_c [5.3925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PuZnAu] _chemical_formula_sum '[Pu4 Zn4 Au4]' _cell_volume [246.3451] _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 [ Pu Pu0 4 0.5000 0.1809 0.4632 1 Zn Zn1 2 0.0000 0.0000 0.6094 1 Zn Zn2 2 0.5000 0.0000 0.1672 1 Au Au3 4 0.0000 0.1334 0.9598 1 ]

ALEX_PBE

agm001513963

BaMgCu2I

data_[Ba1Mg1Cu2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0486] _cell_length_b [5.0486] _cell_length_c [5.8996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMgCu2I] _chemical_formula_sum '[Ba1 Mg1 Cu2 I1]' _cell_volume [150.3697] _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 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003624899

HfTi2Zn

data_[Hf2Ti4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0787] _cell_length_b [4.7671] _cell_length_c [9.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HfTi2Zn] _chemical_formula_sum '[Hf2 Ti4 Zn2]' _cell_volume [142.5908] _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 0.0000 0.5000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.2298 1 Zn Zn2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004637177

Na3Ca2TaSe6

data_[Na6Ca4Ta2Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1114] _cell_length_b [12.3279] _cell_length_c [7.3085] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Ca2TaSe6] _chemical_formula_sum '[Na6 Ca4 Ta2 Se12]' _cell_volume [605.1696] _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 [ Na Na0 4 0.0000 0.1699 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ca Ca2 4 0.0000 0.3334 0.0000 1 Ta Ta3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2255 0.8494 0.2245 1 Se Se5 4 0.2247 0.0000 0.7791 1 ]

ALEX_PBE

agm003968806

As2IrRu

data_[As4Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0512] _cell_length_b [6.6170] _cell_length_c [3.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [As2IrRu] _chemical_formula_sum '[As4 Ir2 Ru2]' _cell_volume [121.0304] _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 [ As As0 4 0.2500 0.2500 0.0000 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.5000 1 ]

ALEX_SCAN

agm001581781

SrLi2TeCl

data_[Sr1Li2Te1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9722] _cell_length_b [4.9722] _cell_length_c [6.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLi2TeCl] _chemical_formula_sum '[Sr1 Li2 Te1 Cl1]' _cell_volume [160.7393] _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 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004950545

TmCr2GaO6

data_[Tm3Cr6Ga3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2394] _cell_length_b [5.2394] _cell_length_c [13.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [TmCr2GaO6] _chemical_formula_sum '[Tm3 Cr6 Ga3 O18]' _cell_volume [330.6711] _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 [ Tm Tm0 3 0.0000 0.0000 0.1996 1 Cr Cr1 3 0.0000 0.0000 0.4826 1 Cr Cr2 3 0.0000 0.0000 0.9860 1 Ga Ga3 3 0.0000 0.0000 0.6879 1 O O4 9 0.0070 0.3141 0.0780 1 O O5 9 0.0276 0.6269 0.2496 1 ]

ALEX_PBE

agm001228750

TiFe2Sb

data_[Ti1Fe2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1540] _cell_length_b [4.1540] _cell_length_c [3.2425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiFe2Sb] _chemical_formula_sum '[Ti1 Fe2 Sb1]' _cell_volume [55.9512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003759460

Sc5CoSn

data_[Sc20Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0423] _cell_length_b [6.2765] _cell_length_c [10.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sc5CoSn] _chemical_formula_sum '[Sc20 Co4 Sn4]' _cell_volume [626.3897] _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 8 0.1209 0.3221 0.0429 1 Sc Sc1 8 0.2172 0.1949 0.6409 1 Sc Sc2 4 0.0000 0.0246 0.2500 1 Co Co3 4 0.0000 0.0000 0.0000 1 Sn Sn4 4 0.0000 0.4676 0.7500 1 ]

ALEX_PBE

agm001290022

MnAlTcGe

data_[Mn4Al4Tc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0523] _cell_length_b [6.0523] _cell_length_c [6.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnAlTcGe] _chemical_formula_sum '[Mn4 Al4 Tc4 Ge4]' _cell_volume [221.6977] _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 0.0000 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]

OQMD

1284342

TlBS2

data_[Tl4B4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.0268] _cell_length_b [7.0268] _cell_length_c [6.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlBS2] _chemical_formula_sum '[Tl4 B4 S8]' _cell_volume [329.7111] _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 0.0000 0.5000 0.2500 1 B B1 4 0.0000 0.0000 0.2500 1 S S2 8 0.1990 0.3010 0.5000 1 ]

ALEX_PBE

agm001799405

KTe2WI

data_[K1Te2W1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2951] _cell_length_b [5.2951] _cell_length_c [6.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTe2WI] _chemical_formula_sum '[K1 Te2 W1 I1]' _cell_volume [172.9647] _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 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]