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8.78k
ALEX_PBE
agm003880402
Si2PRu
data_[Si4P2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1109] _cell_length_b [4.1109] _cell_length_c [6.4618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Si2PRu] _chemical_formula_sum '[Si4 P2 Ru2]' _cell_volume [109.2033] _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 [ Si Si0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.5000 0.7500 1 Ru Ru3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005215444
BaHgPRu
data_[Ba2Hg2P2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1383] _cell_length_b [4.1383] _cell_length_c [11.9318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaHgPRu] _chemical_formula_sum '[Ba2 Hg2 P2 Ru2]' _cell_volume [204.3379] _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 0.5000 0.2381 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.9045 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-5820
Ce(CoP)2
data_[Ce2Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8894] _cell_length_b [3.8894] _cell_length_c [9.5273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(CoP)2] _chemical_formula_sum '[Ce2 Co4 P4]' _cell_volume [144.1234] _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 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3714 1 ]
ALEX_PBE
agm004855296
NdY2Tm4Sc
data_[Nd4Y8Tm16Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7112] _cell_length_b [11.5894] _cell_length_c [13.0596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NdY2Tm4Sc] _chemical_formula_sum '[Nd4 Y8 Tm16 Sc4]' _cell_volume [1015.7678] _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 [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.2500 0.2500 0.2500 1 Tm Tm3 8 0.0000 0.0144 0.7510 1 Tm Tm4 8 0.2488 0.2500 0.9886 1 Sc Sc5 4 0.2500 0.2500 0.7500 1 ]
OQMD
1065825
SiPbNO
data_[Si4Pb4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.3841] _cell_length_b [8.7952] _cell_length_c [4.8948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [SiPbNO] _chemical_formula_sum '[Si4 Pb4 N4 O4]' _cell_volume [231.7912] _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 [ Si Si0 4 0.0882 0.0814 0.9925 1 Pb Pb1 4 0.0194 0.6207 0.0219 1 N N2 4 0.1195 0.0479 0.6403 1 O O3 4 0.0019 0.2552 0.0476 1 ]
OQMD
1611360
TbCeCr2(AsO)2
data_[Tb1Ce1Cr2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1479] _cell_length_b [4.1479] _cell_length_c [8.7621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbCeCr2(AsO)2] _chemical_formula_sum '[Tb1 Ce1 Cr2 As2 O2]' _cell_volume [150.7542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.8793 1 Ce Ce1 1 0.0000 0.0000 0.1309 1 Cr Cr2 2 0.0000 0.5000 0.5030 1 As As3 1 0.0000 0.0000 0.6791 1 As As4 1 0.5000 0.5000 0.3230 1 O O5 2 0.0000 0.5000 0.9909 1 ]
OQMD
799748
YFeGePd
data_[Y4Fe4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 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 [6.4875] _cell_length_b [6.4875] _cell_length_c [6.4875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YFeGePd] _chemical_formula_sum '[Y4 Fe4 Ge4 Pd4]' _cell_volume [273.0487] _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 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002791441
RbBaAs2
data_[Rb4Ba4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5459] _cell_length_b [5.5459] _cell_length_c [21.8525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbBaAs2] _chemical_formula_sum '[Rb4 Ba4 As8]' _cell_volume [672.1102] _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 Ba Ba1 4 0.0000 0.0000 0.0000 1 As As2 8 0.1122 0.2500 0.1250 1 ]
JARVIS-DFT
JVASP-68177
BeMoPt2
data_[Be2Mo2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8515] _cell_length_b [3.8515] _cell_length_c [7.6661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeMoPt2] _chemical_formula_sum '[Be2 Mo2 Pt4]' _cell_volume [113.7184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001172738
CePaHg4
data_[Ce4Pa4Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4575] _cell_length_b [8.4575] _cell_length_c [8.4575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePaHg4] _chemical_formula_sum '[Ce4 Pa4 Hg16]' _cell_volume [604.9525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Hg Hg2 16 0.1249 0.1249 0.3751 1 ]
ALEX_PBE
agm005137499
Ho2ScSn2Rh5
data_[Ho4Sc2Sn4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.1488] _cell_length_b [10.1488] _cell_length_c [3.7257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2ScSn2Rh5] _chemical_formula_sum '[Ho4 Sc2 Sn4 Rh10]' _cell_volume [383.7432] _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 4 0.1691 0.3309 0.0000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1299 0.6299 0.0000 1 Rh Rh3 8 0.0605 0.7994 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005812520
Tb(ScI3)2
data_[Tb2Sc4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8050] _cell_length_b [4.0717] _cell_length_c [11.1996] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb(ScI3)2] _chemical_formula_sum '[Tb2 Sc4 I12]' _cell_volume [690.4563] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.1762 0.5000 0.3490 1 I I2 4 0.0328 0.0000 0.2911 1 I I3 4 0.1500 0.5000 0.0610 1 I I4 4 0.1896 0.5000 0.6170 1 ]
OQMD
1103187
LiPmSO
data_[Li4Pm4S4O4] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.7023] _cell_length_b [9.2964] _cell_length_c [5.6217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [LiPmSO] _chemical_formula_sum '[Li4 Pm4 S4 O4]' _cell_volume [298.0100] _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 0.1369 0.5391 0.4597 1 Pm Pm1 4 0.0049 0.8100 0.0832 1 S S2 4 0.0083 0.1457 0.0833 1 O O3 4 0.0704 0.5921 0.1238 1 ]
ALEX_PBE
agm003835739
Zr2SbCl
data_[Zr8Sb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1678] _cell_length_b [7.1678] _cell_length_c [7.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2SbCl] _chemical_formula_sum '[Zr8 Sb4 Cl4]' _cell_volume [368.2685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003420309
Na2MgHg3
data_[Na2Mg1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4621] _cell_length_b [3.4621] _cell_length_c [12.0610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2MgHg3] _chemical_formula_sum '[Na2 Mg1 Hg3]' _cell_volume [144.5676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.5000 0.1787 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Hg Hg2 2 0.0000 0.0000 0.3497 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003897679
BaTa2Al
data_[Ba1Ta2Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9476] _cell_length_b [2.9476] _cell_length_c [9.9561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTa2Al] _chemical_formula_sum '[Ba1 Ta2 Al1]' _cell_volume [86.5017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.1871 1 Al Al2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001302841
CeZrPdPt
data_[Ce4Zr4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9262] _cell_length_b [6.9262] _cell_length_c [6.9262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeZrPdPt] _chemical_formula_sum '[Ce4 Zr4 Pd4 Pt4]' _cell_volume [332.2690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
OQMD
406709
CePa2Sb
data_[Ce4Pa8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5950] _cell_length_b [7.5950] _cell_length_c [7.5950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CePa2Sb] _chemical_formula_sum '[Ce4 Pa8 Sb4]' _cell_volume [438.1171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1758815
ErTaO3
data_[Er4Ta4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9023] _cell_length_b [7.4426] _cell_length_c [5.3187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErTaO3] _chemical_formula_sum '[Er4 Ta4 O12]' _cell_volume [233.6425] _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 0.0881 0.2500 0.5388 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1934 0.5524 0.3229 1 O O3 4 0.0673 0.7500 0.8370 1 ]
MP
mp-510668
LaFePO
data_[La2Fe2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0689] _cell_length_b [4.0689] _cell_length_c [9.0850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaFePO] _chemical_formula_sum '[La2 Fe2 P2 O2]' _cell_volume [150.4089] _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 0.8648 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.3342 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005004434
LiAcGa2Rh
data_[Li2Ac2Ga4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1303] _cell_length_b [4.3822] _cell_length_c [11.3739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiAcGa2Rh] _chemical_formula_sum '[Li2 Ac2 Ga4 Rh2]' _cell_volume [205.8657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3025 1 Ac Ac1 2 0.0000 0.5000 0.5673 1 Ga Ga2 2 0.0000 0.0000 0.8062 1 Ga Ga3 2 0.0000 0.5000 0.9440 1 Rh Rh4 2 0.0000 0.5000 0.1678 1 ]
OQMD
1474176
NbBr5
data_[Nb2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.8064] _cell_length_b [7.8064] _cell_length_c [8.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NbBr5] _chemical_formula_sum '[Nb2 Br10]' _cell_volume [444.6870] _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 [ Nb Nb0 2 0.3333 0.6667 0.2500 1 Br Br1 6 0.1529 0.3058 0.2500 1 Br Br2 4 0.3333 0.6667 0.5461 1 ]
ALEX_PBE
agm002874383
NbP2Pd
data_[Nb4P8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6239] _cell_length_b [5.6239] _cell_length_c [10.4997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbP2Pd] _chemical_formula_sum '[Nb4 P8 Pd4]' _cell_volume [332.0817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 P P1 8 0.2413 0.2500 0.1250 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002299266
Sr2NpMnO6
data_[Sr8Np4Mn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1365] _cell_length_b [8.1365] _cell_length_c [8.1365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2NpMnO6] _chemical_formula_sum '[Sr8 Np4 Mn4 O24]' _cell_volume [538.6672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2567 1 ]
ALEX_PBE
agm005889329
Ce2PN4
data_[Ce4P2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3520] _cell_length_b [5.4470] _cell_length_c [6.9449] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2123] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2PN4] _chemical_formula_sum '[Ce4 P2 N8]' _cell_volume [192.3184] _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 0.2166 0.2500 0.9388 1 Ce Ce1 2 0.2943 0.2500 0.4732 1 P P2 2 0.2659 0.7500 0.7088 1 N N3 4 0.4635 0.5119 0.7695 1 N N4 2 0.0531 0.7500 0.8401 1 N N5 2 0.1213 0.7500 0.4590 1 ]
OQMD
767921
TaCoTcBi
data_[Ta4Co4Tc4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4361] _cell_length_b [6.4361] _cell_length_c [6.4361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCoTcBi] _chemical_formula_sum '[Ta4 Co4 Tc4 Bi4]' _cell_volume [266.6075] _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 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004085749
PtPb2Cl
data_[Pt2Pb4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6882] _cell_length_b [3.7121] _cell_length_c [15.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PtPb2Cl] _chemical_formula_sum '[Pt2 Pb4 Cl2]' _cell_volume [218.1068] _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 [ Pt Pt0 2 0.0000 0.0000 0.5492 1 Pb Pb1 2 0.0000 0.0000 0.9691 1 Pb Pb2 2 0.0000 0.5000 0.6847 1 Cl Cl3 2 0.0000 0.5000 0.2970 1 ]
ALEX_PBE
agm003724863
YHoIn3
data_[Y4Ho4In12] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.8143] _cell_length_b [5.8143] _cell_length_c [21.9447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YHoIn3] _chemical_formula_sum '[Y4 Ho4 In12]' _cell_volume [741.8603] _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 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.7500 1 Ho Ho2 4 0.0000 0.5000 0.1691 1 In In3 8 0.0000 0.2527 0.8775 1 In In4 4 0.0000 0.0000 0.2570 1 ]
OQMD
1550659
CsRbHg4
data_[Cs2Rb2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.5317] _cell_length_b [8.7113] _cell_length_c [9.2147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsRbHg4] _chemical_formula_sum '[Cs2 Rb2 Hg8]' _cell_volume [444.0434] _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 2 0.0000 0.5000 0.5602 1 Rb Rb1 2 0.0000 0.0000 0.4439 1 Hg Hg2 4 0.0000 0.1844 0.8350 1 Hg Hg3 4 0.0000 0.3185 0.1630 1 ]
ALEX_PBE
agm001544890
HfNb2AgOs
data_[Hf1Nb2Ag1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8470] _cell_length_b [4.8470] _cell_length_c [5.0284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfNb2AgOs] _chemical_formula_sum '[Hf1 Nb2 Ag1 Os1]' _cell_volume [118.1352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
MP
mp-1097159
Zr2TcPt
data_[Zr4Tc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3793] _cell_length_b [11.1731] _cell_length_c [15.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr2TcPt] _chemical_formula_sum '[Zr4 Tc2 Pt2]' _cell_volume [1660.6555] _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 0.2376 0.0000 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006182876
Se4F
data_[Se4F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6795] _cell_length_b [4.6795] _cell_length_c [4.6795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Se4F] _chemical_formula_sum '[Se4 F1]' _cell_volume [102.4720] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Se Se0 3 0.0000 0.0000 0.5000 1 Se Se1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002481386
NbGaRu3
data_[Nb1Ga1Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4350] _cell_length_b [4.4350] _cell_length_c [4.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbGaRu3] _chemical_formula_sum '[Nb1 Ga1 Ru3]' _cell_volume [87.2342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001077127
Rb2ReO4
data_[Rb4Re2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9843] _cell_length_b [3.9843] _cell_length_c [14.4726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2ReO4] _chemical_formula_sum '[Rb4 Re2 O8]' _cell_volume [229.7470] _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 4 0.0000 0.0000 0.3458 1 Re Re1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1291 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002299524
Sr2ZrScO6
data_[Sr8Zr4Sc4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2253] _cell_length_b [8.2253] _cell_length_c [8.2253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2ZrScO6] _chemical_formula_sum '[Sr8 Zr4 Sc4 O24]' _cell_volume [556.4829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2497 1 ]
ALEX_PBE
agm001477224
NaTlCuF2
data_[Na1Tl1Cu1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9049] _cell_length_b [4.9049] _cell_length_c [4.9719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTlCuF2] _chemical_formula_sum '[Na1 Tl1 Cu1 F2]' _cell_volume [119.6152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005151411
K2LiAgBr5
data_[K8Li4Ag4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3473] _cell_length_b [20.7237] _cell_length_c [12.4441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2LiAgBr5] _chemical_formula_sum '[K8 Li4 Ag4 Br20]' _cell_volume [1121.1082] _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 [ K K0 4 0.0000 0.1055 0.3144 1 K K1 4 0.0000 0.1210 0.6830 1 Li Li2 4 0.0000 0.2281 0.9921 1 Ag Ag3 4 0.0000 0.4056 0.4793 1 Br Br4 4 0.0000 0.0323 0.0658 1 Br Br5 4 0.0000 0.2984 0.3509 1 Br Br6 4 0.0000 0.3167 0.6341 1 Br Br7 4 0.0000 0.3467 0.9967 1 Br Br8 4 0.0000 0.4784 0.3076 1 ]
ALEX_PBE
agm005040044
Ho3BiAsN
data_[Ho6Bi2As2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.8556] _cell_length_b [4.1000] _cell_length_c [9.2014] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7145] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho3BiAsN] _chemical_formula_sum '[Ho6 Bi2 As2 N2]' _cell_volume [328.2585] _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 0.0855 0.7500 0.3570 1 Ho Ho1 2 0.3498 0.7500 0.9896 1 Ho Ho2 2 0.3768 0.2500 0.6693 1 Bi Bi3 2 0.3297 0.2500 0.2908 1 As As4 2 0.1438 0.7500 0.6685 1 N N5 2 0.4079 0.2500 0.9040 1 ]
ALEX_PBE
agm005003702
CsCdHg2Au
data_[Cs2Cd2Hg4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.1730] _cell_length_b [5.2342] _cell_length_c [11.8637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsCdHg2Au] _chemical_formula_sum '[Cs2 Cd2 Hg4 Au2]' _cell_volume [321.2256] _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 2 0.0000 0.0000 0.4473 1 Cd Cd1 2 0.0000 0.5000 0.2026 1 Hg Hg2 2 0.0000 0.0000 0.0519 1 Hg Hg3 2 0.0000 0.5000 0.7017 1 Au Au4 2 0.0000 0.0000 0.8086 1 ]
ALEX_PBE
agm002729519
YBiS2
data_[Y4Bi4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0704] _cell_length_b [7.0704] _cell_length_c [7.0704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YBiS2] _chemical_formula_sum '[Y4 Bi4 S8]' _cell_volume [353.4582] _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 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003174587
CdInPt2
data_[Cd1In1Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9590] _cell_length_b [3.8632] _cell_length_c [5.9121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdInPt2] _chemical_formula_sum '[Cd1 In1 Pt2]' _cell_volume [67.5836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.5000 0.5000 1 Pt Pt2 2 0.5000 0.0000 0.2531 1 ]
ALEX_PBE
agm004955303
SmIn2GaBr6
data_[Sm3In6Ga3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.0479] _cell_length_b [8.0479] _cell_length_c [20.6007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [SmIn2GaBr6] _chemical_formula_sum '[Sm3 In6 Ga3 Br18]' _cell_volume [1155.5237] _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 [ Sm Sm0 3 0.0000 0.0000 0.6784 1 In In1 3 0.0000 0.0000 0.4722 1 In In2 3 0.0000 0.0000 0.9786 1 Ga Ga3 3 0.0000 0.0000 0.1860 1 Br Br4 9 0.0048 0.4032 0.4180 1 Br Br5 9 0.0745 0.7070 0.2565 1 ]
ALEX_SCAN
agm003977944
Ni3Se
data_[Ni6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1913] _cell_length_b [3.7929] _cell_length_c [7.6766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ni3Se] _chemical_formula_sum '[Ni6 Se2]' _cell_volume [92.9203] _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 [ Ni Ni0 4 0.0000 0.5000 0.2730 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001062560
UVOs
data_[U4V4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9013] _cell_length_b [5.0360] _cell_length_c [7.8173] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9403] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [UVOs] _chemical_formula_sum '[U4 V4 Os4]' _cell_volume [218.3945] _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 [ U U0 4 0.3003 0.6439 0.6067 1 V V1 4 0.0620 0.1322 0.7205 1 Os Os2 4 0.3100 0.1493 0.5176 1 ]
ALEX_PBE
agm005429640
Co2Si
data_[Co8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4690] _cell_length_b [4.2663] _cell_length_c [4.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Co2Si] _chemical_formula_sum '[Co8 Si4]' _cell_volume [129.8690] _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 8 0.1632 0.3170 0.2500 1 Si Si1 4 0.0000 0.1895 0.7500 1 ]
MP
mp-11009
CaC2(SN)2
data_[Ca4C8S8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1810] _cell_length_b [6.3840] _cell_length_c [7.8011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaC2(SN)2] _chemical_formula_sum '[Ca4 C8 S8 N8]' _cell_volume [506.9938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.4118 0.7500 1 C C1 8 0.1170 0.1398 0.1023 1 S S2 8 0.1984 0.0597 0.6745 1 N N3 8 0.0589 0.2899 0.0506 1 ]
ALEX_PBE
agm005823886
Ca6ZnIn
data_[Ca12Zn2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4338] _cell_length_b [5.4338] _cell_length_c [18.7007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca6ZnIn] _chemical_formula_sum '[Ca12 Zn2 In2]' _cell_volume [552.1625] _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 8 0.0000 0.5000 0.0971 1 Ca Ca1 4 0.0000 0.0000 0.2513 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 In In3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001522738
GeBiAsCl2
data_[Ge1Bi1As1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8704] _cell_length_b [4.8704] _cell_length_c [5.4121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GeBiAsCl2] _chemical_formula_sum '[Ge1 Bi1 As1 Cl2]' _cell_volume [128.3783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
OQMD
505208
NbAg2Pb
data_[Nb4Ag8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7791] _cell_length_b [6.7791] _cell_length_c [6.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAg2Pb] _chemical_formula_sum '[Nb4 Ag8 Pb4]' _cell_volume [311.5461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004466685
BiI
data_[Bi8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.1275] _cell_length_b [10.1275] _cell_length_c [10.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [BiI] _chemical_formula_sum '[Bi8 I8]' _cell_volume [1038.7370] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 8 0.1110 0.1110 0.8890 1 I I1 8 0.2130 0.7870 0.7870 1 ]
ALEX_PBE
agm004730671
Ho4Er3PuS8
data_[Ho12Er9Pu3S24] 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 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7672] _cell_length_b [7.7672] _cell_length_c [19.0292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho4Er3PuS8] _chemical_formula_sum '[Ho12 Er9 Pu3 S24]' _cell_volume [994.2097] _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 [ Ho Ho0 9 0.0000 0.5000 0.5000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Pu Pu3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0032 0.5016 0.2498 1 S S5 6 0.0000 0.0000 0.2506 1 ]
ALEX_PBE
agm004723153
Dy3Mn(TlSe2)4
data_[Dy9Mn3Tl12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2403] _cell_length_b [8.2403] _cell_length_c [22.9668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3Mn(TlSe2)4] _chemical_formula_sum '[Dy9 Mn3 Tl12 Se24]' _cell_volume [1350.5673] _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 [ Dy Dy0 9 0.0000 0.5000 0.0000 1 Mn Mn1 3 -0.0000 -0.0000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Tl Tl3 3 -0.0000 -0.0000 0.5000 1 Se Se4 18 0.0158 0.5079 0.7332 1 Se Se5 6 0.0000 0.0000 0.2639 1 ]
ALEX_PBE
agm003437667
Pr3Al2Ag
data_[Pr3Al2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6246] _cell_length_b [3.6246] _cell_length_c [12.1532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr3Al2Ag] _chemical_formula_sum '[Pr3 Al2 Ag1]' _cell_volume [159.6632] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.3301 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.5000 0.5000 0.1699 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001052197
TaVPd
data_[Ta4V4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.0146] _cell_length_b [2.7677] _cell_length_c [13.9565] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2258] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaVPd] _chemical_formula_sum '[Ta4 V4 Pd4]' _cell_volume [190.6234] _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 1 0.2661 0.5000 0.6642 1 Ta Ta1 1 0.5896 0.0000 0.8457 1 Ta Ta2 1 0.7417 0.5000 0.3293 1 Ta Ta3 1 0.7655 0.0000 0.6612 1 V V4 1 0.0887 0.5000 0.8410 1 V V5 1 0.2404 0.0000 0.3240 1 V V6 1 0.3981 0.0000 0.1703 1 V V7 1 0.9138 0.5000 0.1643 1 Pd Pd8 1 0.0019 0.0000 0.4940 1 Pd Pd9 1 0.0037 0.0000 0.0047 1 Pd Pd10 1 0.4910 0.5000 0.4885 1 Pd Pd11 1 0.4996 0.5000 0.0128 1 ]
MP
mp-1205393
AlO3
data_[Al8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3404] _cell_length_b [5.4414] _cell_length_c [8.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AlO3] _chemical_formula_sum '[Al8 O24]' _cell_volume [448.2841] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1677 0.4995 0.5001 1 O O1 8 0.0103 0.3899 0.0983 1 O O2 8 0.1849 0.1974 0.9010 1 O O3 8 0.2047 0.1960 0.5985 1 ]
ALEX_PBE
agm005487940
Co3C4
data_[Co3C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3034] _cell_length_b [5.3034] _cell_length_c [2.5485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Co3C4] _chemical_formula_sum '[Co3 C4]' _cell_volume [62.0764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.0000 1 C C1 2 0.0000 0.0000 0.2510 1 C C2 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001223787
Ac2LaSc
data_[Ac2La1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3497] _cell_length_b [5.3497] _cell_length_c [5.1785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2LaSc] _chemical_formula_sum '[Ac2 La1 Sc1]' _cell_volume [148.2043] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004862690
Er4Tm2ZrSc
data_[Er4Tm2Zr1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8470] _cell_length_b [4.8470] _cell_length_c [9.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er4Tm2ZrSc] _chemical_formula_sum '[Er4 Tm2 Zr1 Sc1]' _cell_volume [227.4405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 0.2557 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Zr Zr3 1 0.5000 0.5000 0.5000 1 Sc Sc4 1 0.0000 0.0000 0.0000 1 ]
OQMD
1474375
Re3NiS6
data_[Re9Ni3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4945] _cell_length_b [5.4945] _cell_length_c [18.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Re3NiS6] _chemical_formula_sum '[Re9 Ni3 S18]' _cell_volume [483.4414] _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 [ Re Re0 6 0.0000 0.0000 0.3307 1 Re Re1 3 0.0000 0.0000 0.0000 1 Ni Ni2 3 -0.0000 0.0000 0.5000 1 S S3 18 0.0014 0.6635 0.2471 1 ]
ALEX_PBE
agm002243035
Co2SiRh
data_[Co4Si2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0029] _cell_length_b [4.0029] _cell_length_c [7.6102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Co2SiRh] _chemical_formula_sum '[Co4 Si2 Rh2]' _cell_volume [105.6052] _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 [ Co Co0 4 0.3333 0.6667 0.9174 1 Si Si1 2 0.0000 0.0000 0.2500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 ]
QE_TB
JQE-529955
AsIr
data_[As8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.6574] _cell_length_b [5.6574] _cell_length_c [5.6574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [AsIr] _chemical_formula_sum '[As8 Ir8]' _cell_volume [181.0702] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 8 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001019897
YPaPb
data_[Y2Pa2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4708] _cell_length_b [5.4708] _cell_length_c [6.2903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YPaPb] _chemical_formula_sum '[Y2 Pa2 Pb2]' _cell_volume [163.0415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.7500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm003929028
CoHg2Cl
data_[Co2Hg4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9947] _cell_length_b [3.9947] _cell_length_c [11.0056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CoHg2Cl] _chemical_formula_sum '[Co2 Hg4 Cl2]' _cell_volume [175.6232] _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 [ Co Co0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005110048
SnTe2Pd
data_[Sn3Te6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0994] _cell_length_b [4.0994] _cell_length_c [21.8612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SnTe2Pd] _chemical_formula_sum '[Sn3 Te6 Pd3]' _cell_volume [318.1592] _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 [ Sn Sn0 3 0.0000 0.0000 0.4986 1 Te Te1 3 0.0000 0.0000 0.7349 1 Te Te2 3 0.0000 0.0000 0.9334 1 Pd Pd3 3 0.0000 0.0000 0.3331 1 ]
ALEX_PBE
agm001368301
ZrScZnPd
data_[Zr4Sc4Zn4Pd4] 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 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6895] _cell_length_b [6.6895] _cell_length_c [6.6895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScZnPd] _chemical_formula_sum '[Zr4 Sc4 Zn4 Pd4]' _cell_volume [299.3490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002416766
CsBe3Sb
data_[Cs1Be3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0798] _cell_length_b [5.0798] _cell_length_c [5.0798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsBe3Sb] _chemical_formula_sum '[Cs1 Be3 Sb1]' _cell_volume [131.0792] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Be Be1 3 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005758406
AcTb5Er
data_[Ac4Tb20Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8812] _cell_length_b [9.8582] _cell_length_c [11.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcTb5Er] _chemical_formula_sum '[Ac4 Tb20 Er4]' _cell_volume [952.3835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1287 0.0758 0.6696 1 Tb Tb1 8 0.1690 0.3945 0.5345 1 Tb Tb2 4 0.0000 0.4267 0.7500 1 Ac Ac3 4 0.2500 0.2500 0.0000 1 Er Er4 4 0.0000 0.2344 0.2500 1 ]
ALEX_PBE
agm001399716
CeEuMgIn
data_[Ce4Eu4Mg4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8106] _cell_length_b [7.8106] _cell_length_c [7.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeEuMgIn] _chemical_formula_sum '[Ce4 Eu4 Mg4 In4]' _cell_volume [476.4845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 In In3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004461584
NaS
data_[Na6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.8864] _cell_length_b [9.8864] _cell_length_c [4.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [NaS] _chemical_formula_sum '[Na6 S6]' _cell_volume [404.9038] _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 [ Na Na0 6 0.1921 0.4322 0.7500 1 S S1 6 0.0189 0.4752 0.2500 1 ]
ALEX_PBE
agm002658935
AsBrCl2
data_[As4Br4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9794] _cell_length_b [6.9794] _cell_length_c [6.9794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AsBrCl2] _chemical_formula_sum '[As4 Br4 Cl8]' _cell_volume [339.9826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.0000 1 Br Br1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002917062
Ba2Zn2Cl
data_[Ba4Zn4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8545] _cell_length_b [3.8545] _cell_length_c [18.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Zn2Cl] _chemical_formula_sum '[Ba4 Zn4 Cl2]' _cell_volume [282.0084] _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 4 0.0000 0.0000 0.3946 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003848612
BeAuSe2
data_[Be4Au4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5874] _cell_length_b [6.5874] _cell_length_c [6.5874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeAuSe2] _chemical_formula_sum '[Be4 Au4 Se8]' _cell_volume [285.8551] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Au Au1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002275058
TmGa2Au
data_[Tm4Ga8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3957] _cell_length_b [10.1222] _cell_length_c [6.5204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmGa2Au] _chemical_formula_sum '[Tm4 Ga8 Au4]' _cell_volume [290.1215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0895 0.2500 1 Ga Ga1 8 0.0000 0.3798 0.0492 1 Au Au2 4 0.0000 0.2016 0.7500 1 ]
ALEX_SCAN
agm002337073
Hf6FePb2
data_[Hf6Fe1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9501] _cell_length_b [7.9501] _cell_length_c [3.3881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Hf6FePb2] _chemical_formula_sum '[Hf6 Fe1 Pb2]' _cell_volume [185.4531] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.3778 0.0000 1 Hf Hf1 3 0.0000 0.7632 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.3333 0.6667 0.5000 1 ]
OQMD
545594
Sr2LiEu
data_[Sr8Li4Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8379] _cell_length_b [8.8379] _cell_length_c [8.8379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2LiEu] _chemical_formula_sum '[Sr8 Li4 Eu4]' _cell_volume [690.3262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Eu Eu2 4 0.0000 0.0000 0.5000 1 ]
OQMD
472685
PmMn2Sn
data_[Pm4Mn8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7587] _cell_length_b [6.7587] _cell_length_c [6.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmMn2Sn] _chemical_formula_sum '[Pm4 Mn8 Sn4]' _cell_volume [308.7442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004458154
ReHg
data_[Re6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.5970] _cell_length_b [7.5970] _cell_length_c [7.5970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [ReHg] _chemical_formula_sum '[Re6 Hg6]' _cell_volume [438.4564] _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 [ Re Re0 6 0.0000 0.2500 0.5000 1 Hg Hg1 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001828984
Nb3Fe
data_[Nb3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8134] _cell_length_b [2.9075] _cell_length_c [8.4748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Nb3Fe] _chemical_formula_sum '[Nb3 Fe1]' _cell_volume [69.3235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.5000 0.2628 1 Nb Nb1 1 0.5000 0.0000 0.5356 1 Nb Nb2 1 0.5000 0.5000 0.8426 1 Fe Fe3 1 0.0000 0.0000 0.0257 1 ]
MP
mp-1185981
Mn2IrRh
data_[Mn8Ir4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0874] _cell_length_b [6.0874] _cell_length_c [6.0874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2IrRh] _chemical_formula_sum '[Mn8 Ir4 Rh4]' _cell_volume [225.5807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-564824
LiMnPd
data_[Li1Mn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiMnPd] _chemical_formula_sum '[Li1 Mn1 Pd1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.2333 1 Mn Mn1 1 0.0000 0.0000 0.7956 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003648113
Zr5TlIn4
data_[Zr5Tl1In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1749] _cell_length_b [3.1749] _cell_length_c [22.1534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr5TlIn4] _chemical_formula_sum '[Zr5 Tl1 In4]' _cell_volume [223.3019] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.1034 1 Zr Zr1 2 0.5000 0.5000 0.3009 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 Tl Tl3 1 0.0000 0.0000 0.0000 1 In In4 2 0.0000 0.0000 0.2016 1 In In5 2 0.0000 0.0000 0.4005 1 ]
ALEX_PBE
agm005814271
Ce2Cd16Hg
data_[Ce6Cd48Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.1175] _cell_length_b [10.1175] _cell_length_c [14.9872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2Cd16Hg] _chemical_formula_sum '[Ce6 Cd48 Hg3]' _cell_volume [1328.6114] _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 [ Ce Ce0 3 0.0000 0.0000 0.3311 1 Ce Ce1 3 0.0000 0.0000 0.6680 1 Cd Cd2 18 0.0005 0.3009 0.9993 1 Cd Cd3 9 0.0057 0.5028 0.4985 1 Cd Cd4 9 0.0144 0.5072 0.1471 1 Cd Cd5 9 0.1746 0.3491 0.1852 1 Cd Cd6 3 0.0000 0.0000 0.9038 1 Hg Hg7 3 0.0000 0.0000 0.1091 1 ]
ALEX_PBE
agm003794271
TeAs2Os
data_[Te2As4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5170] _cell_length_b [8.3806] _cell_length_c [3.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TeAs2Os] _chemical_formula_sum '[Te2 As4 Os2]' _cell_volume [152.3622] _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 [ Te Te0 2 0.0000 0.5000 0.5000 1 As As1 4 0.2500 0.2500 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003369245
Pr2Dy5Y12
data_[Pr4Dy10Y24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7314] _cell_length_b [9.3441] _cell_length_c [8.6064] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Dy5Y12] _chemical_formula_sum '[Pr4 Dy10 Y24]' _cell_volume [1264.7639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3183 0.0000 1 Y Y1 8 0.1274 0.3086 0.6534 1 Y Y2 8 0.1546 0.1795 0.2419 1 Y Y3 4 0.0577 0.5000 0.3288 1 Y Y4 4 0.0893 0.0000 0.8790 1 Dy Dy5 4 0.1987 0.5000 0.0118 1 Dy Dy6 4 0.2313 0.0000 0.5758 1 Dy Dy7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004044413
LaNiP2
data_[La2Ni2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8872] _cell_length_b [6.4055] _cell_length_c [6.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaNiP2] _chemical_formula_sum '[La2 Ni2 P4]' _cell_volume [161.3992] _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 Ni Ni1 2 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.5000 0.3221 1 ]
ALEX_PBE
agm005828455
KPbF4
data_[K2Pb2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3373] _cell_length_b [6.0230] _cell_length_c [6.1659] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KPbF4] _chemical_formula_sum '[K2 Pb2 F8]' _cell_volume [233.6025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.5000 0.0000 0.5000 1 F F2 4 0.1868 0.6425 0.8857 1 F F3 4 0.3810 0.2017 0.7802 1 ]
QE_TB
JQE-829317
AgW
data_[Ag2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [4.5346] _cell_length_b [2.8887] _cell_length_c [4.9130] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8594] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AgW] _chemical_formula_sum '[Ag2 W2]' _cell_volume [62.9819] _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 [ Ag Ag0 2 0.0902 0.5000 0.4795 1 W W1 2 0.1142 0.0000 0.9771 1 ]
ALEX_PBE
agm004967693
Nd2FeSnO6
data_[Nd4Fe2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1220] _cell_length_b [5.6123] _cell_length_c [5.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2FeSnO6] _chemical_formula_sum '[Nd4 Fe2 Sn2 O12]' _cell_volume [268.8192] _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 [ Nd Nd0 4 0.2473 0.5000 0.2228 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.5000 1 O O3 8 0.0701 0.2491 0.8167 1 O O4 4 0.2373 0.5000 0.6195 1 ]
ALEX_PBE
agm003515070
La(Nd4Cd)2
data_[La2Nd16Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4333] _cell_length_b [6.9988] _cell_length_c [6.4515] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La(Nd4Cd)2] _chemical_formula_sum '[La2 Nd16 Cd4]' _cell_volume [737.2880] _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 8 0.0739 0.2779 0.4099 1 Nd Nd2 4 0.1377 0.5000 0.9670 1 Nd Nd3 4 0.2304 0.0000 0.3704 1 Cd Cd4 4 0.1596 0.0000 0.8155 1 ]
ALEX_PBE
agm005244049
Ca2YBiO6
data_[Ca4Y2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [5.8789] _cell_length_b [5.8789] _cell_length_c [8.5293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Ca2YBiO6] _chemical_formula_sum '[Ca4 Y2 Bi2 O12]' _cell_volume [294.7840] _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 Y Y1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1583 0.6747 0.5000 1 O O4 4 0.0000 0.0000 0.2545 1 ]
ALEX_SCAN
agm002134233
ZrAl5Cu2
data_[Zr2Al10Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0675] _cell_length_b [4.0675] _cell_length_c [14.4184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrAl5Cu2] _chemical_formula_sum '[Zr2 Al10 Cu4]' _cell_volume [238.5447] _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 Al Al1 8 0.0000 0.5000 0.1438 1 Al Al2 2 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.0000 0.0000 0.2437 1 ]
ALEX_PBE
agm005876922
NdEr9Sc2
data_[Nd1Er9Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9280] _cell_length_b [4.9280] _cell_length_c [14.7648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdEr9Sc2] _chemical_formula_sum '[Nd1 Er9 Sc2]' _cell_volume [358.5699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.5000 0.1729 1 Er Er2 2 0.0000 0.5000 0.5000 1 Er Er3 2 0.5000 0.5000 0.3375 1 Er Er4 1 0.5000 0.5000 0.0000 1 Sc Sc5 2 0.0000 0.0000 0.3360 1 ]
ALEX_PBE
agm004388206
Y2ScTc
data_[Y2Sc1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4099] _cell_length_b [3.4099] _cell_length_c [8.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2ScTc] _chemical_formula_sum '[Y2 Sc1 Tc1]' _cell_volume [99.3359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.2711 1 Y Y1 1 0.5000 0.5000 0.9338 1 Sc Sc2 1 0.5000 0.5000 0.5663 1 Tc Tc3 1 0.0000 0.0000 0.7288 1 ]
ALEX_PBE
agm005937196
Tb3Er12Pu
data_[Tb3Er12Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9770] _cell_length_b [4.9770] _cell_length_c [19.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Er12Pu] _chemical_formula_sum '[Tb3 Er12 Pu1]' _cell_volume [488.9201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2476 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Er Er2 4 0.0000 0.5000 0.1217 1 Er Er3 4 0.0000 0.5000 0.3740 1 Er Er4 2 0.5000 0.5000 0.2489 1 Er Er5 1 0.5000 0.5000 0.0000 1 Er Er6 1 0.5000 0.5000 0.5000 1 Pu Pu7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004607471
KPm2(DySe2)3
data_[K2Pm4Dy6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3537] _cell_length_b [4.1246] _cell_length_c [8.5119] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KPm2(DySe2)3] _chemical_formula_sum '[K2 Pm4 Dy6 Se12]' _cell_volume [624.3555] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Pm Pm1 4 0.1719 0.0000 0.3474 1 Dy Dy2 4 0.1647 0.0000 0.8243 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0002 0.0000 0.7316 1 Se Se5 4 0.1620 0.5000 0.5908 1 Se Se6 4 0.1736 0.5000 0.0789 1 ]
ALEX_PBE
agm001809174
RbPuGe2
data_[Rb1Pu1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3187] _cell_length_b [3.3187] _cell_length_c [9.5017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbPuGe2] _chemical_formula_sum '[Rb1 Pu1 Ge2]' _cell_volume [104.6510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.2122 1 ]
ALEX_PBE
agm003541118
ThZn9Au2
data_[Th1Zn9Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.7636] _cell_length_b [8.7636] _cell_length_c [3.2049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ThZn9Au2] _chemical_formula_sum '[Th1 Zn9 Au2]' _cell_volume [213.1646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.1841 0.3683 0.5000 1 Zn Zn2 3 0.0000 0.5000 0.0000 1 Au Au3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005828995
Sm2Si3Ru
data_[Sm16Si24Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.2245] _cell_length_b [8.2931] _cell_length_c [14.2513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sm2Si3Ru] _chemical_formula_sum '[Sm16 Si24 Ru8]' _cell_volume [972.0366] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2440 0.0000 0.0000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Si Si2 16 0.0000 0.2494 0.0841 1 Si Si3 8 0.0000 0.0000 0.3325 1 Ru Ru4 8 0.0000 0.0000 0.1663 1 ]
ALEX_PBE
agm001499020
YPd2NCl
data_[Y1Pd2N1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2768] _cell_length_b [5.2768] _cell_length_c [5.2362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YPd2NCl] _chemical_formula_sum '[Y1 Pd2 N1 Cl1]' _cell_volume [145.7985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1614964
GaIBr6
data_[Ga1I1Br6] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9379] _cell_length_b [6.6224] _cell_length_c [8.7459] _cell_angle_alpha [72.3428] _cell_angle_beta [81.6087] _cell_angle_gamma [86.3036] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GaIBr6] _chemical_formula_sum '[Ga1 I1 Br6]' _cell_volume [324.1319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.8187 0.0020 0.8128 1 I I1 1 0.1831 0.9970 0.1894 1 Br Br2 1 0.0896 0.2449 0.8681 1 Br Br3 1 0.2194 0.7211 0.4655 1 Br Br4 1 0.4594 0.2741 0.2068 1 Br Br5 1 0.5682 0.7483 0.7994 1 Br Br6 1 0.7893 0.2596 0.5647 1 Br Br7 1 0.8722 0.7530 0.0932 1 ]