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8.78k
ALEX_PBE
agm005482832
AgRu2
data_[Ag4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8750] _cell_length_b [11.9630] _cell_length_c [3.9172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AgRu2] _chemical_formula_sum '[Ag4 Ru8]' _cell_volume [181.5899] _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 [ Ag Ag0 4 0.0000 0.0811 0.2500 1 Ru Ru1 4 0.0000 0.2480 0.7500 1 Ru Ru2 4 0.0000 0.4010 0.2500 1 ]
ALEX_PBE
agm002107794
TiRuN
data_[Ti2Ru2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.8592] _cell_length_b [4.6452] _cell_length_c [5.2422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [TiRuN] _chemical_formula_sum '[Ti2 Ru2 N2]' _cell_volume [69.6249] _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 [ Ti Ti0 2 0.0000 0.4142 0.6344 1 Ru Ru1 2 0.5000 0.0616 0.2444 1 N N2 2 0.5000 0.3418 0.9317 1 ]
ALEX_PBE
agm001321737
YHoHgPb
data_[Y4Ho4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5460] _cell_length_b [7.5460] _cell_length_c [7.5460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YHoHgPb] _chemical_formula_sum '[Y4 Ho4 Hg4 Pb4]' _cell_volume [429.6835] _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 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001678133
TaAs2SeO
data_[Ta1As2Se1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2029] _cell_length_b [4.2029] _cell_length_c [4.6476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaAs2SeO] _chemical_formula_sum '[Ta1 As2 Se1 O1]' _cell_volume [82.0978] _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 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005772785
CeNdPd6
data_[Ce1Nd1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1737] _cell_length_b [4.1737] _cell_length_c [8.3438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeNdPd6] _chemical_formula_sum '[Ce1 Nd1 Pd6]' _cell_volume [145.3484] _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 [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2576 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005572536
Ac2W3O10
data_[Ac8W12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5010] _cell_length_b [6.1284] _cell_length_c [7.8620] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2W3O10] _chemical_formula_sum '[Ac8 W12 O40]' _cell_volume [829.2257] _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 0.1113 0.5000 0.7051 1 Ac Ac1 4 0.2127 0.5000 0.3295 1 W W2 4 0.0000 0.2543 0.0000 1 W W3 4 0.0805 0.0000 0.4700 1 W W4 4 0.1812 0.0000 0.0194 1 O O5 8 0.1091 0.2591 0.0243 1 O O6 8 0.1550 0.2462 0.4885 1 O O7 4 0.0000 0.2311 0.5000 1 O O8 4 0.0166 0.5000 0.1816 1 O O9 4 0.0247 0.0000 0.1798 1 O O10 4 0.1341 0.0000 0.7557 1 O O11 4 0.2297 0.0000 0.2737 1 O O12 4 0.2500 0.2500 0.0000 1 ]
OQMD
1670661
Ce2NdPd2RhPb3
data_[Ce4Nd2Pd4Rh2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0116] _cell_length_b [13.8238] _cell_length_c [7.9798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2NdPd2RhPb3] _chemical_formula_sum '[Ce4 Nd2 Pd4 Rh2 Pb6]' _cell_volume [442.5223] _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 [ Ce Ce0 4 0.0000 0.2025 0.2025 1 Nd Nd1 2 0.0000 0.0000 0.5962 1 Pd Pd2 4 0.5000 0.1648 0.5009 1 Rh Rh3 2 0.0000 0.0000 0.9983 1 Pb Pb4 4 0.5000 0.1279 0.8704 1 Pb Pb5 2 0.5000 0.0000 0.2580 1 ]
ALEX_PBE
agm006000721
La(PrPd2)2
data_[La2Pr4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5393] _cell_length_b [7.4761] _cell_length_c [8.0896] _cell_angle_alpha [89.7293] _cell_angle_beta [77.8426] _cell_angle_gamma [89.4963] _symmetry_Int_Tables_number [1] _chemical_formula_structural [La(PrPd2)2] _chemical_formula_sum '[La2 Pr4 Pd8]' _cell_volume [327.4794] _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 1 0.4095 0.1295 0.1111 1 La La1 1 0.8393 0.2281 0.4065 1 Pr Pr2 1 0.1979 0.5219 0.7730 1 Pr Pr3 1 0.2639 0.0485 0.6520 1 Pr Pr4 1 0.6272 0.6221 0.0626 1 Pr Pr5 1 0.7713 0.6992 0.5279 1 Pd Pd6 1 0.0938 0.5250 0.1772 1 Pd Pd7 1 0.2007 0.8413 0.9617 1 Pd Pd8 1 0.3097 0.7962 0.3706 1 Pd Pd9 1 0.3593 0.4129 0.4190 1 Pd Pd10 1 0.6839 0.3365 0.7549 1 Pd Pd11 1 0.7245 0.9502 0.8093 1 Pd Pd12 1 0.8278 0.9144 0.2237 1 Pd Pd13 1 0.9412 0.2243 0.0005 1 ]
QE_TB
JQE-302376
Ca3B
data_[Ca6B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4082] _cell_length_b [4.4082] _cell_length_c [7.2352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca3B] _chemical_formula_sum '[Ca6 B2]' _cell_volume [140.5948] _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 4 0.0000 0.5000 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005419637
Sb(AsW)2
data_[Sb2As4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5630] _cell_length_b [4.5630] _cell_length_c [9.2091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sb(AsW)2] _chemical_formula_sum '[Sb2 As4 W4]' _cell_volume [191.7409] _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 [ Sb Sb0 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.3661 1 W W2 4 0.0000 0.5000 0.2500 1 ]
OQMD
1278778
Ca2PbCl6
data_[Ca8Pb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9960] _cell_length_b [9.9960] _cell_length_c [9.9960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2PbCl6] _chemical_formula_sum '[Ca8 Pb4 Cl24]' _cell_volume [998.7999] _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 Pb Pb1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2714 1 ]
ALEX_PBE
agm004958113
CsY(AgI3)2
data_[Cs4Y4Ag8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6984] _cell_length_b [14.5103] _cell_length_c [9.3592] _cell_angle_alpha [90.0000] _cell_angle_beta [114.4764] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsY(AgI3)2] _chemical_formula_sum '[Cs4 Y4 Ag8 I24]' _cell_volume [2063.9310] _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 [ Cs Cs0 4 0.0000 0.1714 0.7500 1 Y Y1 4 0.0000 0.1784 0.2500 1 Ag Ag2 8 0.0659 0.4507 0.6318 1 I I3 8 0.1175 0.0647 0.1729 1 I I4 8 0.1228 0.2784 0.5209 1 I I5 8 0.1250 0.4198 0.9640 1 ]
ALEX_PBE
agm004816512
La2DyYS4
data_[La2Dy1Y1S4] 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 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9402] _cell_length_b [3.9825] _cell_length_c [7.0917] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2DyYS4] _chemical_formula_sum '[La2 Dy1 Y1 S4]' _cell_volume [185.4527] _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 0.5000 0.0000 1 La La1 1 0.5000 0.0000 0.0000 1 Y Y2 1 0.0000 0.0000 0.5000 1 Dy Dy3 1 0.5000 0.5000 0.5000 1 S S4 2 0.2436 0.5000 0.7299 1 S S5 2 0.2576 0.0000 0.2706 1 ]
OQMD
1565830
BaMgCoGe2
data_[Ba2Mg2Co2Ge4] 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 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3127] _cell_length_b [4.3127] _cell_length_c [11.9564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaMgCoGe2] _chemical_formula_sum '[Ba2 Mg2 Co2 Ge4]' _cell_volume [222.3806] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.7500 1 Co Co2 2 0.0000 0.5000 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.3643 1 ]
ALEX_PBE
agm001005954
HfSeO
data_[Hf2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6099] _cell_length_b [3.6099] _cell_length_c [8.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfSeO] _chemical_formula_sum '[Hf2 Se2 O2]' _cell_volume [95.1494] _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 0.3333 0.6667 0.7500 1 Se Se1 2 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm004785231
CeTh2UN4
data_[Ce2Th4U2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.0812] _cell_length_b [5.0812] _cell_length_c [10.0693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CeTh2UN4] _chemical_formula_sum '[Ce2 Th4 U2 N8]' _cell_volume [259.9793] _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 [ Ce Ce0 2 0.0000 0.5000 0.7500 1 Th Th1 2 0.0000 0.0000 0.0000 1 Th Th2 2 0.0000 0.5000 0.2500 1 U U3 2 0.0000 0.0000 0.5000 1 N N4 4 0.0000 0.0000 0.2661 1 N N5 4 0.0000 0.5000 0.5010 1 ]
OQMD
999150
CuBTeRu
data_[Cu4B4Te4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1139] _cell_length_b [6.1139] _cell_length_c [6.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuBTeRu] _chemical_formula_sum '[Cu4 B4 Te4 Ru4]' _cell_volume [228.5369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2500 0.2500 0.2500 1 B B1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004935433
K2ErWO6
data_[K12Er6W6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1490] _cell_length_b [6.1490] _cell_length_c [30.2356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2ErWO6] _chemical_formula_sum '[K12 Er6 W6 O36]' _cell_volume [990.0425] _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 [ K K0 6 0.0000 0.0000 0.1350 1 K K1 6 0.0000 0.0000 0.2696 1 Er Er2 6 0.0000 0.0000 0.4011 1 W W3 3 -0.0000 -0.0000 0.5000 1 W W4 3 0.0000 0.0000 0.0000 1 O O5 18 0.0333 0.5167 0.7037 1 O O6 18 0.0455 0.5228 0.1267 1 ]
ALEX_PBE
agm005824773
LiSi3Ni
data_[Li4Si12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4182] _cell_length_b [3.6863] _cell_length_c [5.9339] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiSi3Ni] _chemical_formula_sum '[Li4 Si12 Ni4]' _cell_volume [307.8150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0778 0.5000 0.8310 1 Si Si1 4 0.0638 0.0000 0.3832 1 Si Si2 4 0.1718 0.5000 0.4604 1 Si Si3 4 0.2089 0.0000 0.1070 1 Ni Ni4 4 0.2018 0.0000 0.7160 1 ]
ALEX_PBE
agm001575707
MnGaSn2Pd
data_[Mn1Ga1Sn2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8859] _cell_length_b [4.8859] _cell_length_c [4.6328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnGaSn2Pd] _chemical_formula_sum '[Mn1 Ga1 Sn2 Pd1]' _cell_volume [110.5920] _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 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001663776
Ca2InSnN
data_[Ca2In1Sn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8486] _cell_length_b [4.8486] _cell_length_c [4.7415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2InSnN] _chemical_formula_sum '[Ca2 In1 Sn1 N1]' _cell_volume [111.4681] _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 [ Ca Ca0 2 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004521268
Er2AlSi3Ni4
data_[Er2Al1Si3Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9481] _cell_length_b [3.9481] _cell_length_c [9.6514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2AlSi3Ni4] _chemical_formula_sum '[Er2 Al1 Si3 Ni4]' _cell_volume [150.4382] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.7459 1 Al Al1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.3736 1 Si Si3 1 0.5000 0.5000 0.0000 1 Ni Ni4 2 0.0000 0.5000 0.1377 1 Ni Ni5 1 0.0000 0.0000 0.5000 1 Ni Ni6 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-312449
CaIN2
data_[Ca1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3440] _cell_length_b [3.3440] _cell_length_c [4.7341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaIN2] _chemical_formula_sum '[Ca1 I1 N2]' _cell_volume [52.9366] _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 [ Ca Ca0 1 0.5000 0.5000 0.4971 1 I I1 1 0.0000 0.0000 0.9555 1 N N2 1 0.0000 0.0000 0.5602 1 N N3 1 0.5000 0.5000 0.9972 1 ]
ALEX_PBE
agm001184688
PuScW4
data_[Pu4Sc4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7221] _cell_length_b [7.7221] _cell_length_c [7.7221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuScW4] _chemical_formula_sum '[Pu4 Sc4 W16]' _cell_volume [460.4810] _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 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1248 0.3752 0.8752 1 ]
OQMD
1547977
SmHoNi2(BC)2
data_[Sm1Ho1Ni2B2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6256] _cell_length_b [3.6256] _cell_length_c [7.5362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SmHoNi2(BC)2] _chemical_formula_sum '[Sm1 Ho1 Ni2 B2 C2]' _cell_volume [99.0648] _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 [ Sm Sm0 1 0.0000 0.0000 0.6698 1 Ho Ho1 1 0.5000 0.5000 0.3329 1 Ni Ni2 2 0.0000 0.5000 0.0019 1 B B3 1 0.0000 0.0000 0.1420 1 B B4 1 0.5000 0.5000 0.8553 1 C C5 1 0.0000 0.0000 0.3402 1 C C6 1 0.5000 0.5000 0.6560 1 ]
OQMD
447645
SrHgMo2
data_[Sr4Hg4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8516] _cell_length_b [6.8516] _cell_length_c [6.8516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrHgMo2] _chemical_formula_sum '[Sr4 Hg4 Mo8]' _cell_volume [321.6385] _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 Hg Hg1 4 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002292146
Np3TlN
data_[Np3Tl1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7904] _cell_length_b [4.7904] _cell_length_c [4.7904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Np3TlN] _chemical_formula_sum '[Np3 Tl1 N1]' _cell_volume [109.9300] _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 [ Np Np0 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
OQMD
880666
LiPmTl
data_[Li4Pm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7669] _cell_length_b [6.7669] _cell_length_c [6.7669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmTl] _chemical_formula_sum '[Li4 Pm4 Tl4]' _cell_volume [309.8610] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004993981
LaNd2YEr
data_[La2Nd4Y2Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.9887] _cell_length_b [6.4503] _cell_length_c [6.4237] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5213] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LaNd2YEr] _chemical_formula_sum '[La2 Nd4 Y2 Er2]' _cell_volume [357.0733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.3170 0.3164 0.1678 1 Y Y2 2 0.5000 0.1661 0.7500 1 Er Er3 2 0.0000 0.4784 0.7500 1 ]
ALEX_PBE
agm004054265
ZnCuBr2
data_[Zn1Cu1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7425] _cell_length_b [3.7702] _cell_length_c [7.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnCuBr2] _chemical_formula_sum '[Zn1 Cu1 Br2]' _cell_volume [106.7884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.5000 0.0000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004926185
Ca2GaSbPt6
data_[Ca8Ga4Sb4Pt24] 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 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7117] _cell_length_b [9.7117] _cell_length_c [9.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2GaSbPt6] _chemical_formula_sum '[Ca8 Ga4 Sb4 Pt24]' _cell_volume [915.9773] _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 Ga Ga1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Pt Pt3 24 0.0000 0.0000 0.2425 1 ]
ALEX_PBE
agm002483858
ZrGe3Ir
data_[Zr1Ge3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7953] _cell_length_b [4.7953] _cell_length_c [4.7953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrGe3Ir] _chemical_formula_sum '[Zr1 Ge3 Ir1]' _cell_volume [110.2659] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Ge Ge1 3 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004278709
Cd2InCu
data_[Cd4In2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5832] _cell_length_b [10.6101] _cell_length_c [3.0371] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd2InCu] _chemical_formula_sum '[Cd4 In2 Cu2]' _cell_volume [155.9701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.0000 1 In In1 2 0.0000 0.5000 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003011927
Y2HgS2
data_[Y4Hg2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8820] _cell_length_b [7.8820] _cell_length_c [3.4898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2HgS2] _chemical_formula_sum '[Y4 Hg2 S4]' _cell_volume [216.8084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1586 0.6586 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1356 0.3644 0.0000 1 ]
ALEX_PBE
agm001118197
Pu2AuBr
data_[Pu2Au1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4746] _cell_length_b [3.4746] _cell_length_c [8.2504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2AuBr] _chemical_formula_sum '[Pu2 Au1 Br1]' _cell_volume [99.6072] _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 [ Pu Pu0 2 0.5000 0.5000 0.2355 1 Au Au1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002378705
CoNiP
data_[Co4Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [3.0977] _cell_length_b [3.0977] _cell_length_c [14.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [CoNiP] _chemical_formula_sum '[Co4 Ni4 P4]' _cell_volume [141.2042] _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 [ Co Co0 4 0.0000 0.0000 0.1636 1 Ni Ni1 4 0.0000 0.0000 0.7665 1 P P2 4 0.0000 0.0000 0.3131 1 ]
OQMD
762551
CoCuAgB
data_[Co4Cu4Ag4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7151] _cell_length_b [5.7151] _cell_length_c [5.7151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoCuAgB] _chemical_formula_sum '[Co4 Cu4 Ag4 B4]' _cell_volume [186.6662] _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 [ Co Co0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 B B3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005972204
La3NdIn4
data_[La3Nd1In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9337] _cell_length_b [3.9337] _cell_length_c [15.7615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La3NdIn4] _chemical_formula_sum '[La3 Nd1 In4]' _cell_volume [243.8939] _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 2 0.5000 0.5000 0.2472 1 La La1 1 0.5000 0.5000 0.5000 1 Nd Nd2 1 0.5000 0.5000 0.0000 1 In In3 2 0.0000 0.0000 0.1193 1 In In4 2 0.0000 0.0000 0.3737 1 ]
ALEX_PBE
agm005565216
Cs5(AuF)2
data_[Cs10Au4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3225] _cell_length_b [6.0079] _cell_length_c [8.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs5(AuF)2] _chemical_formula_sum '[Cs10 Au4 F4]' _cell_volume [781.0741] _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 [ Cs Cs0 4 0.1517 0.5000 0.4010 1 Cs Cs1 4 0.1538 0.0000 0.0564 1 Cs Cs2 2 0.0000 0.0000 0.5000 1 Au Au3 4 0.1020 0.5000 0.7917 1 F F4 4 0.1536 0.0000 0.3845 1 ]
OQMD
1570293
Ce2PrN3
data_[Ce2Pr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7019] _cell_length_b [3.7019] _cell_length_c [9.0652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce2PrN3] _chemical_formula_sum '[Ce2 Pr1 N3]' _cell_volume [107.5887] _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 [ Ce Ce0 2 0.3333 0.6667 0.8321 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 N N2 2 0.3333 0.6667 0.3359 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005028340
TbDy3HoEr
data_[Tb4Dy12Ho4Er4] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9876] _cell_length_b [14.9755] _cell_length_c [9.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbDy3HoEr] _chemical_formula_sum '[Tb4 Dy12 Ho4 Er4]' _cell_volume [744.9103] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Dy Dy1 8 0.0000 0.3332 0.0000 1 Dy Dy2 4 0.0000 0.1669 0.7500 1 Ho Ho3 4 0.0000 0.4998 0.7500 1 Er Er4 4 0.0000 0.1666 0.2500 1 ]
ALEX_PBE
agm006116673
Ca5DyPb6
data_[Ca10Dy2Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0563] _cell_length_b [7.3127] _cell_length_c [5.7902] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0075] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca5DyPb6] _chemical_formula_sum '[Ca10 Dy2 Pb12]' _cell_volume [716.7926] _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 4 0.1666 0.5000 0.6746 1 Ca Ca1 4 0.1728 0.0000 0.6794 1 Ca Ca2 2 0.0000 0.5000 0.0000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Pb Pb4 8 0.1619 0.2439 0.1751 1 Pb Pb5 4 0.0000 0.2399 0.5000 1 ]
ALEX_PBE
agm005107797
Pr2YSc
data_[Pr6Y3Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5889] _cell_length_b [3.5889] _cell_length_c [34.5058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pr2YSc] _chemical_formula_sum '[Pr6 Y3 Sc3]' _cell_volume [384.9065] _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 [ Pr Pr0 3 0.0000 0.0000 0.7467 1 Pr Pr1 3 0.0000 0.0000 0.9198 1 Y Y2 3 0.0000 0.0000 0.5008 1 Sc Sc3 3 0.0000 0.0000 0.3327 1 ]
ALEX_PBE
agm006084005
Li5Cd6Pd
data_[Li10Cd12Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5788] _cell_length_b [13.6948] _cell_length_c [6.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5Cd6Pd] _chemical_formula_sum '[Li10 Cd12 Pd2]' _cell_volume [428.5697] _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 4 0.0000 0.3288 0.5000 1 Li Li1 4 0.0000 0.3392 0.0000 1 Li Li2 2 0.0000 0.0000 0.5000 1 Cd Cd3 8 0.0000 0.1673 0.2469 1 Cd Cd4 4 0.0000 0.5000 0.2533 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1491862
Ca2SmNi7Pt2
data_[Ca6Sm3Ni21Pt6] 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 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0832] _cell_length_b [5.0832] _cell_length_c [24.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2SmNi7Pt2] _chemical_formula_sum '[Ca6 Sm3 Ni21 Pt6]' _cell_volume [557.6141] _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 6 0.0000 0.0000 0.1415 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0028 0.5014 0.0854 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Pt Pt4 6 0.0000 0.0000 0.3318 1 ]
OQMD
494116
CdSn2B
data_[Cd4Sn8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0142] _cell_length_b [7.0142] _cell_length_c [7.0142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdSn2B] _chemical_formula_sum '[Cd4 Sn8 B4]' _cell_volume [345.0949] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.5000 1 ]
OQMD
908921
TbPaB
data_[Tb4Pa4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2803] _cell_length_b [6.2803] _cell_length_c [6.2803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPaB] _chemical_formula_sum '[Tb4 Pa4 B4]' _cell_volume [247.7046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
OQMD
381785
Yb2IrPb
data_[Yb8Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1668] _cell_length_b [7.1668] _cell_length_c [7.1668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2IrPb] _chemical_formula_sum '[Yb8 Ir4 Pb4]' _cell_volume [368.1128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
443411
SrCa2Sm
data_[Sr4Ca8Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6998] _cell_length_b [8.6998] _cell_length_c [8.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCa2Sm] _chemical_formula_sum '[Sr4 Ca8 Sm4]' _cell_volume [658.4580] _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 Ca Ca1 8 0.2500 0.2500 0.2500 1 Sm Sm2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001982349
NaCa2Er
data_[Na3Ca6Er3] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6096] _cell_length_b [3.6096] _cell_length_c [39.8608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaCa2Er] _chemical_formula_sum '[Na3 Ca6 Er3]' _cell_volume [449.7837] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Ca Ca1 6 0.0000 0.0000 0.0855 1 Er Er2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003552045
HoEr3Sc4
data_[Ho2Er6Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.7230] _cell_length_b [6.9029] _cell_length_c [5.9823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HoEr3Sc4] _chemical_formula_sum '[Ho2 Er6 Sc8]' _cell_volume [442.8129] _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 0.6330 0.6439 1 Er Er1 4 0.2499 0.3672 0.4850 1 Er Er2 2 0.0000 0.3675 0.1437 1 Sc Sc3 4 0.2497 0.1181 0.9780 1 Sc Sc4 2 0.0000 0.1183 0.6507 1 Sc Sc5 2 0.0000 0.8822 0.1509 1 ]
OQMD
798058
ZnFeBiRu
data_[Zn4Fe4Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2896] _cell_length_b [6.2896] _cell_length_c [6.2896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnFeBiRu] _chemical_formula_sum '[Zn4 Fe4 Bi4 Ru4]' _cell_volume [248.8114] _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 [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005883714
TbDy2Tl9
data_[Tb1Dy2Tl9] 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 [P4/mmm] _cell_length_a [4.7675] _cell_length_b [4.7675] _cell_length_c [14.3020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbDy2Tl9] _chemical_formula_sum '[Tb1 Dy2 Tl9]' _cell_volume [325.0696] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.3333 1 Tl Tl2 4 0.0000 0.5000 0.1670 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Tl Tl4 2 0.5000 0.5000 0.3335 1 Tl Tl5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001109382
Pm3PrPt
data_[Pm3Pr1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6453] _cell_length_b [5.6453] _cell_length_c [5.6453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pm3PrPt] _chemical_formula_sum '[Pm3 Pr1 Pt1]' _cell_volume [179.9102] _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 3 0.0000 0.0000 0.5000 1 Pr Pr1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003179948
LaY2In
data_[La2Y4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8571] _cell_length_b [5.5038] _cell_length_c [11.2994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaY2In] _chemical_formula_sum '[La2 Y4 In2]' _cell_volume [239.8701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Y Y1 4 0.0000 0.0000 0.2793 1 In In2 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1253491
BaAlCuSnO5
data_[Ba1Al1Cu1Sn1O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8305] _cell_length_b [3.8305] _cell_length_c [8.6300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaAlCuSnO5] _chemical_formula_sum '[Ba1 Al1 Cu1 Sn1 O5]' _cell_volume [126.6221] _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 0.0503 1 Al Al1 1 0.5000 0.5000 0.4425 1 Cu Cu2 1 0.0000 0.0000 0.2879 1 Sn Sn3 1 0.0000 0.0000 0.6944 1 O O4 2 0.0000 0.5000 0.2997 1 O O5 2 0.0000 0.5000 0.5912 1 O O6 1 0.0000 0.0000 0.9311 1 ]
ALEX_SCAN
agm003175471
ScTl2Cd
data_[Sc1Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1897] _cell_length_b [3.4394] _cell_length_c [5.5398] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScTl2Cd] _chemical_formula_sum '[Sc1 Tl2 Cd1]' _cell_volume [93.2818] _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 1 0.5000 0.0000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.0000 0.5000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005667760
TbDyHf
data_[Tb4Dy4Hf4] 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 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2795] _cell_length_b [3.3726] _cell_length_c [9.7190] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7540] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbDyHf] _chemical_formula_sum '[Tb4 Dy4 Hf4]' _cell_volume [335.7486] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1713 0.5000 0.6001 1 Dy Dy1 4 0.0009 0.0000 0.7739 1 Hf Hf2 4 0.1770 0.5000 0.0769 1 ]
ALEX_PBE
agm001460772
Mg2GeBSe
data_[Mg2Ge1B1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1783] _cell_length_b [5.1783] _cell_length_c [3.8439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2GeBSe] _chemical_formula_sum '[Mg2 Ge1 B1 Se1]' _cell_volume [103.0741] _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 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 B B2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002815890
SrMn2Cl
data_[Sr4Mn8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9862] _cell_length_b [3.9862] _cell_length_c [25.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrMn2Cl] _chemical_formula_sum '[Sr4 Mn8 Cl4]' _cell_volume [407.2784] _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 Mn Mn1 8 0.2480 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002771790
GaIN2
data_[Ga3I3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2752] _cell_length_b [3.2752] _cell_length_c [18.7923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaIN2] _chemical_formula_sum '[Ga3 I3 N6]' _cell_volume [174.5813] _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 [ Ga Ga0 3 -0.0000 -0.0000 0.5000 1 I I1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1130 1 ]
ALEX_PBE
agm004067091
ZrCd2P
data_[Zr2Cd4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2153] _cell_length_b [4.2153] _cell_length_c [8.9353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZrCd2P] _chemical_formula_sum '[Zr2 Cd4 P2]' _cell_volume [158.7716] _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 [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 P P3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003894720
AlIn2Tc
data_[Al2In4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1275] _cell_length_b [3.3731] _cell_length_c [4.8285] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlIn2Tc] _chemical_formula_sum '[Al2 In4 Tc2]' _cell_volume [149.0094] _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 [ Al Al0 2 0.2743 0.5000 0.3312 1 In In1 2 0.0059 0.0000 0.9734 1 In In2 2 0.2335 0.0000 0.7741 1 Tc Tc3 2 0.4863 0.0000 0.4213 1 ]
ALEX_PBE
agm005748219
La11Tb9Er4
data_[La22Tb18Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [17.2386] _cell_length_b [26.0331] _cell_length_c [3.6972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La11Tb9Er4] _chemical_formula_sum '[La22 Tb18 Er8]' _cell_volume [1659.2166] _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 8 0.1015 0.2677 0.5000 1 Tb Tb1 8 0.1420 0.0723 0.5000 1 La La2 8 0.2235 0.1808 0.0000 1 La La3 4 0.0000 0.1597 0.0000 1 La La4 4 0.0000 0.3686 0.0000 1 La La5 4 0.2063 0.5000 0.0000 1 La La6 2 0.0000 0.0000 0.0000 1 Tb Tb7 2 0.0000 0.5000 0.5000 1 Er Er8 8 0.1573 0.3978 0.5000 1 ]
OQMD
1123822
Tl2SiAg
data_[Tl8Si4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2052] _cell_length_b [7.2052] _cell_length_c [7.2052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2SiAg] _chemical_formula_sum '[Tl8 Si4 Ag4]' _cell_volume [374.0569] _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 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1576153
Cs2InGeF6
data_[Cs8In4Ge4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8748] _cell_length_b [8.8748] _cell_length_c [8.8748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2InGeF6] _chemical_formula_sum '[Cs8 In4 Ge4 F24]' _cell_volume [698.9897] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2444 1 ]
ALEX_PBE
agm003508464
PaGa2Ni7
data_[Pa2Ga4Ni14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.5728] _cell_length_b [11.7294] _cell_length_c [4.2037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PaGa2Ni7] _chemical_formula_sum '[Pa2 Ga4 Ni14]' _cell_volume [324.0858] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.2984 0.5000 1 Ni Ni2 8 0.1831 0.1095 0.5000 1 Ni Ni3 4 0.0000 0.2048 0.0000 1 Ni Ni4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002244100
SrDySn
data_[Sr4Dy4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6147] _cell_length_b [4.9157] _cell_length_c [9.6379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrDySn] _chemical_formula_sum '[Sr4 Dy4 Sn4]' _cell_volume [408.1417] _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 0.0297 0.7500 0.6717 1 Dy Dy1 4 0.1320 0.7500 0.0623 1 Sn Sn2 4 0.2328 0.2500 0.8729 1 ]
ALEX_PBE
agm002898276
TiNb2Co
data_[Ti4Nb8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1825] _cell_length_b [7.1825] _cell_length_c [5.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiNb2Co] _chemical_formula_sum '[Ti4 Nb8 Co4]' _cell_volume [269.6348] _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 [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2145 0.2500 0.1250 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001028194
MgAuSe
data_[Mg4Au4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7015] _cell_length_b [4.2656] _cell_length_c [6.5986] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgAuSe] _chemical_formula_sum '[Mg4 Au4 Se4]' _cell_volume [325.0117] _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 0.1981 0.0000 0.2597 1 Au Au1 4 0.0408 0.0000 0.8452 1 Se Se2 4 0.1744 0.0000 0.6459 1 ]
ALEX_SCAN
agm004418805
KOsRh2
data_[K1Os1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.6961] _cell_length_b [2.6961] _cell_length_c [9.2300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KOsRh2] _chemical_formula_sum '[K1 Os1 Rh2]' _cell_volume [67.0934] _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 0.0000 0.0000 0.4947 1 Os Os1 1 0.5000 0.5000 0.8030 1 Rh Rh2 1 0.0000 0.0000 0.9991 1 Rh Rh3 1 0.5000 0.5000 0.2032 1 ]
ALEX_PBE
agm003550719
Sm3ErTl4
data_[Sm6Er2Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.8126] _cell_length_b [6.5474] _cell_length_c [6.6215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Sm3ErTl4] _chemical_formula_sum '[Sm6 Er2 Tl8]' _cell_volume [468.7644] _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 [ Sm Sm0 4 0.2437 0.2416 0.4367 1 Sm Sm1 2 0.0000 0.5640 0.2564 1 Er Er2 2 0.0000 0.0556 0.1083 1 Tl Tl3 4 0.2427 0.2582 0.9368 1 Tl Tl4 2 0.0000 0.0008 0.6253 1 Tl Tl5 2 0.0000 0.5104 0.7478 1 ]
ALEX_PBE
agm004972806
LiPa(Pd3Au)2
data_[Li2Pa2Pd12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1292] _cell_length_b [6.5982] _cell_length_c [9.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [129.8541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiPa(Pd3Au)2] _chemical_formula_sum '[Li2 Pa2 Pd12 Au4]' _cell_volume [346.6268] _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 0.5000 0.0000 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.1003 0.6178 0.6454 1 Pd Pd3 4 0.2181 0.2125 0.7959 1 Pd Pd4 4 0.4977 0.6241 0.2828 1 Au Au5 4 0.2741 0.6644 0.4512 1 ]
ALEX_PBE
agm002860501
CsAsN2
data_[Cs4As4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9537] _cell_length_b [5.9537] _cell_length_c [7.9189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CsAsN2] _chemical_formula_sum '[Cs4 As4 N8]' _cell_volume [280.6943] _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 [ Cs Cs0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 N N2 8 0.0826 0.7500 0.6250 1 ]
ALEX_SCAN
agm003184397
TcRh2W
data_[Tc2Rh4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3672] _cell_length_b [7.7621] _cell_length_c [2.6923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TcRh2W] _chemical_formula_sum '[Tc2 Rh4 W2]' _cell_volume [112.1658] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1235637
Zr2ScCo2
data_[Zr4Sc2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8914] _cell_length_b [3.8914] _cell_length_c [12.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2ScCo2] _chemical_formula_sum '[Zr4 Sc2 Co4]' _cell_volume [191.7086] _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 [ Zr Zr0 4 0.0000 0.0000 0.3738 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003727305
Pa3OsRu
data_[Pa6Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8804] _cell_length_b [3.7575] _cell_length_c [8.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0135] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pa3OsRu] _chemical_formula_sum '[Pa6 Os2 Ru2]' _cell_volume [221.6187] _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 [ Pa Pa0 2 0.0565 0.7500 0.1765 1 Pa Pa1 2 0.2010 0.2500 0.5604 1 Pa Pa2 2 0.4008 0.2500 0.1281 1 Os Os3 2 0.2208 0.7500 0.8321 1 Ru Ru4 2 0.3923 0.7500 0.3790 1 ]
ALEX_PBE
agm005632256
La3Mg9Pd2
data_[La6Mg18Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0596] _cell_length_b [10.8040] _cell_length_c [12.5859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3Mg9Pd2] _chemical_formula_sum '[La6 Mg18 Pd4]' _cell_volume [687.9996] _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 0.0000 0.0000 0.2040 1 La La1 2 0.0000 0.0000 0.5000 1 Mg Mg2 8 0.0000 0.2820 0.3703 1 Mg Mg3 8 0.0000 0.3579 0.1339 1 Mg Mg4 2 0.0000 0.5000 0.5000 1 Pd Pd5 4 0.0000 0.1546 0.0000 1 ]
ALEX_PBE
agm004832528
Li2TbTmTe4
data_[Li2Tb1Tm1Te4] 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 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4829] _cell_length_b [4.3313] _cell_length_c [7.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4739] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2TbTmTe4] _chemical_formula_sum '[Li2 Tb1 Tm1 Te4]' _cell_volume [229.0510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Tb Tb2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2534 0.0000 0.7475 1 Te Te5 2 0.2553 0.5000 0.2550 1 ]
ALEX_PBE
agm004033878
MgCoNi2
data_[Mg1Co1Ni2] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.6590] _cell_length_b [2.6590] _cell_length_c [7.0315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgCoNi2] _chemical_formula_sum '[Mg1 Co1 Ni2]' _cell_volume [49.7156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.7535 1 Co Co1 1 0.0000 0.0000 0.4710 1 Ni Ni2 1 0.0000 0.0000 0.0227 1 Ni Ni3 1 0.5000 0.5000 0.2528 1 ]
MP
mp-769268
Sr4Ta2O9
data_[Sr8Ta4O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [5.9461] _cell_length_b [5.9461] _cell_length_c [15.3865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Sr4Ta2O9] _chemical_formula_sum '[Sr8 Ta4 O18]' _cell_volume [471.1313] _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 [ Sr Sr0 4 0.3333 0.6667 0.5278 1 Sr Sr1 4 0.3333 0.6667 0.8011 1 Ta Ta2 4 0.0000 0.0000 0.1495 1 O O3 12 0.0399 0.3093 0.4071 1 O O4 6 0.0000 0.2484 0.7500 1 ]
ALEX_PBE
agm001177836
SmZrRe4
data_[Sm4Zr4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6272] _cell_length_b [7.6272] _cell_length_c [7.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmZrRe4] _chemical_formula_sum '[Sm4 Zr4 Re16]' _cell_volume [443.6974] _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 Zr Zr1 4 0.0000 0.0000 0.0000 1 Re Re2 16 0.1253 0.3747 0.8747 1 ]
ALEX_PBE
agm001228775
TiInGa2
data_[Ti1In1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2020] _cell_length_b [4.2020] _cell_length_c [4.0540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInGa2] _chemical_formula_sum '[Ti1 In1 Ga2]' _cell_volume [71.5799] _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 In In1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001556080
NiSb2AuI
data_[Ni1Sb2Au1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9638] _cell_length_b [4.9638] _cell_length_c [5.3082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiSb2AuI] _chemical_formula_sum '[Ni1 Sb2 Au1 I1]' _cell_volume [130.7931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003641464
Nd4ScCd5
data_[Nd4Sc1Cd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7538] _cell_length_b [3.7538] _cell_length_c [19.4008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd4ScCd5] _chemical_formula_sum '[Nd4 Sc1 Cd5]' _cell_volume [273.3714] _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 [ Nd Nd0 2 0.0000 0.0000 0.1894 1 Nd Nd1 2 0.0000 0.0000 0.3964 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Cd Cd3 2 0.5000 0.5000 0.0827 1 Cd Cd4 2 0.5000 0.5000 0.2938 1 Cd Cd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001289498
ErLuGePd
data_[Er4Lu4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9856] _cell_length_b [6.9856] _cell_length_c [6.9856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuGePd] _chemical_formula_sum '[Er4 Lu4 Ge4 Pd4]' _cell_volume [340.8846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003356782
La3(PrDy4)2
data_[La6Pr4Dy16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7443] _cell_length_b [20.6779] _cell_length_c [5.6665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3(PrDy4)2] _chemical_formula_sum '[La6 Pr4 Dy16]' _cell_volume [907.4149] _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 0.2002 0.5000 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.2415 0.0000 1 Dy Dy3 8 0.2093 0.3921 0.0000 1 Dy Dy4 4 0.0000 0.1331 0.5000 1 Dy Dy5 4 0.0000 0.3336 0.5000 1 ]
ALEX_PBE
agm005196729
PmSmGeS
data_[Pm3Sm3Ge3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1467] _cell_length_b [4.1467] _cell_length_c [20.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmSmGeS] _chemical_formula_sum '[Pm3 Sm3 Ge3 S3]' _cell_volume [304.3486] _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 [ Pm Pm0 3 0.0000 0.0000 0.6935 1 Sm Sm1 3 0.0000 0.0000 0.1947 1 Ge Ge2 3 0.0000 0.0000 0.4446 1 S S3 3 0.0000 0.0000 0.9436 1 ]
ALEX_PBE
agm002127575
RbZrTc
data_[Rb2Zr2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5747] _cell_length_b [4.5747] _cell_length_c [12.3103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [RbZrTc] _chemical_formula_sum '[Rb2 Zr2 Tc2]' _cell_volume [223.1119] _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 [ Rb Rb0 1 0.3333 0.6667 0.3261 1 Rb Rb1 1 0.6667 0.3333 0.9741 1 Zr Zr2 1 0.0000 0.0000 0.5597 1 Zr Zr3 1 0.3333 0.6667 0.7111 1 Tc Tc4 1 0.0000 0.0000 0.7570 1 Tc Tc5 1 0.6667 0.3333 0.6536 1 ]
ALEX_PBE
agm005845395
MnBeI4
data_[Mn2Be2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [7.7792] _cell_length_b [7.7792] _cell_length_c [10.1109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [MnBeI4] _chemical_formula_sum '[Mn2 Be2 I8]' _cell_volume [611.8708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.0000 1 I I2 8 0.2330 0.2675 0.0000 1 ]
MP
mp-1214109
Ca2YbRuO6
data_[Ca4Yb2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5462] _cell_length_b [5.8324] _cell_length_c [9.7121] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2YbRuO6] _chemical_formula_sum '[Ca4 Yb2 Ru2 O12]' _cell_volume [258.0663] _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 4 0.2383 0.0606 0.7551 1 Yb Yb1 2 0.5000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 O O3 4 0.1024 0.2209 0.4316 1 O O4 4 0.2340 0.6796 0.4480 1 O O5 4 0.3406 0.0498 0.2284 1 ]
ALEX_PBE
agm005878316
Tc2IrOs3
data_[Tc8Ir4Os12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3983] _cell_length_b [2.7476] _cell_length_c [9.5309] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2IrOs3] _chemical_formula_sum '[Tc8 Ir4 Os12]' _cell_volume [345.4230] _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 [ Tc Tc0 4 0.2482 0.0000 0.1231 1 Tc Tc1 4 0.2487 0.5000 0.3767 1 Os Os2 4 0.0808 0.0000 0.1506 1 Os Os3 4 0.0809 0.5000 0.9017 1 Os Os4 4 0.0827 0.5000 0.4019 1 Ir Ir5 4 0.0835 0.0000 0.6528 1 ]
ALEX_PBE
agm002899890
TiVGe2
data_[Ti4V4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8521] _cell_length_b [6.8521] _cell_length_c [5.5841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiVGe2] _chemical_formula_sum '[Ti4 V4 Ge8]' _cell_volume [262.1802] _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 [ Ti Ti0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2402 0.2500 0.1250 1 ]
ALEX_PBE
agm001973330
Tb2PaPb
data_[Tb6Pa3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4463] _cell_length_b [3.4463] _cell_length_c [35.6089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2PaPb] _chemical_formula_sum '[Tb6 Pa3 Pb3]' _cell_volume [366.2586] _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 [ Tb Tb0 6 0.0000 0.0000 0.9097 1 Pa Pa1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
OQMD
320452
PdBr3
data_[Pd2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.4952] _cell_length_b [7.4952] _cell_length_c [3.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PdBr3] _chemical_formula_sum '[Pd2 Br6]' _cell_volume [186.3872] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 2 0.3333 0.6667 0.7500 1 Br Br1 6 0.1912 0.3824 0.2500 1 ]
OQMD
1273721
TeSeO
data_[Te4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.1295] _cell_length_b [6.1295] _cell_length_c [6.1295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [TeSeO] _chemical_formula_sum '[Te4 Se4 O4]' _cell_volume [230.2902] _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 [ Te Te0 4 0.1721 0.3279 0.6721 1 Se Se1 4 0.0820 0.0820 0.0820 1 O O2 4 0.1097 0.6097 0.8903 1 ]
ALEX_PBE
agm003933397
Ba2InAu
data_[Ba4In2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.0105] _cell_length_b [5.0105] _cell_length_c [10.9659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ba2InAu] _chemical_formula_sum '[Ba4 In2 Au2]' _cell_volume [275.2945] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.2500 1 In In2 2 0.0000 0.0000 0.0000 1 Au Au3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm002830973
TaGa2Br
data_[Ta4Ga8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6179] _cell_length_b [8.6179] _cell_length_c [5.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaGa2Br] _chemical_formula_sum '[Ta4 Ga8 Br4]' _cell_volume [376.5390] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.1743 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003030060
Hf2ZnMo2
data_[Hf4Zn2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8226] _cell_length_b [6.8226] _cell_length_c [4.0639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2ZnMo2] _chemical_formula_sum '[Hf4 Zn2 Mo4]' _cell_volume [189.1633] _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 4 0.1746 0.6746 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.1278 0.3722 0.0000 1 ]
ALEX_PBE
agm002879889
RbLa2Te
data_[Rb4La8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.8544] _cell_length_b [9.8544] _cell_length_c [7.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbLa2Te] _chemical_formula_sum '[Rb4 La8 Te4]' _cell_volume [701.2850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 La La1 8 0.1834 0.2500 0.1250 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]