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alldb_clean

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CIF
stringlengths
759
8.78k
ALEX_SCAN
agm002306191
NpP2
data_[Np4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0644] _cell_length_b [3.5803] _cell_length_c [8.3231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NpP2] _chemical_formula_sum '[Np4 P8]' _cell_volume [210.5177] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.2075 0.7500 0.8561 1 P P1 4 0.0817 0.7500 0.1733 1 P P2 4 0.0821 0.7500 0.5472 1 ]
ALEX_PBE
agm003366136
K2Tl4Pd5
data_[K8Tl16Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.0406] _cell_length_b [10.5478] _cell_length_c [17.1336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [K2Tl4Pd5] _chemical_formula_sum '[K8 Tl16 Pd20]' _cell_volume [1091.6662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.1224 1 Tl Tl1 16 0.0000 0.1612 0.3715 1 Pd Pd2 8 0.2500 0.2500 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 Pd Pd4 4 0.0000 0.0000 0.5000 1 ]
OQMD
492697
HoSn2Os
data_[Ho4Sn8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8986] _cell_length_b [6.8986] _cell_length_c [6.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoSn2Os] _chemical_formula_sum '[Ho4 Sn8 Os4]' _cell_volume [328.3062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001414766
MgNpAl
data_[Mg1Np1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9201] _cell_length_b [2.9201] _cell_length_c [8.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MgNpAl] _chemical_formula_sum '[Mg1 Np1 Al1]' _cell_volume [59.8038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6667 0.3333 0.3507 1 Np Np1 1 0.0000 0.0000 0.9883 1 Al Al2 1 0.3333 0.6667 0.6610 1 ]
ALEX_SCAN
agm003181134
Ir2OsRu
data_[Ir2Os1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6912] _cell_length_b [3.8086] _cell_length_c [5.3992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ir2OsRu] _chemical_formula_sum '[Ir2 Os1 Ru1]' _cell_volume [55.3393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.5000 0.5030 1 Ir Ir1 1 0.0000 0.5000 0.9965 1 Ir Ir2 1 0.5000 0.0000 0.2529 1 Ru Ru3 1 0.5000 0.0000 0.7477 1 ]
ALEX_PBE
agm004633395
Pm3Pr6Y2Tm
data_[Pm6Pr12Y4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3540] _cell_length_b [11.0106] _cell_length_c [12.0220] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Pr6Y2Tm] _chemical_formula_sum '[Pm6 Pr12 Y4 Tm2]' _cell_volume [827.9577] _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 8 0.2487 0.1660 0.2468 1 Pm Pm1 4 0.0000 0.1667 0.5000 1 Pr Pr2 4 0.2494 0.0000 0.7529 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Y Y4 4 0.0000 0.3334 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003395130
Tm(AgPb)2
data_[Tm4Ag8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5669] _cell_length_b [22.8833] _cell_length_c [4.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm(AgPb)2] _chemical_formula_sum '[Tm4 Ag8 Pb8]' _cell_volume [480.0111] _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 0.3645 0.7500 1 Ag Ag1 4 0.0000 0.0390 0.2500 1 Ag Ag2 4 0.0000 0.4620 0.2500 1 Pb Pb3 4 0.0000 0.1239 0.7500 1 Pb Pb4 4 0.0000 0.2501 0.2500 1 ]
ALEX_SCAN
agm004081870
SrCaIr2
data_[Sr2Ca2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4162] _cell_length_b [4.4162] _cell_length_c [8.1992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrCaIr2] _chemical_formula_sum '[Sr2 Ca2 Ir4]' _cell_volume [159.9104] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001472748
AlFeSe2F
data_[Al1Fe1Se2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4082] _cell_length_b [5.4082] _cell_length_c [3.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlFeSe2F] _chemical_formula_sum '[Al1 Fe1 Se2 F1]' _cell_volume [99.5228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001920727
SmScMnAl
data_[Sm4Sc4Mn4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0378] _cell_length_b [7.0378] _cell_length_c [7.0378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmScMnAl] _chemical_formula_sum '[Sm4 Sc4 Mn4 Al4]' _cell_volume [348.5832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Al Al3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002261364
YbCd5
data_[Yb4Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3556] _cell_length_b [8.3556] _cell_length_c [8.3556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCd5] _chemical_formula_sum '[Yb4 Cd20]' _cell_volume [583.3447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Cd Cd1 16 0.1253 0.1253 0.3747 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-232882
MnBeNi
data_[Mn1Be1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnBeNi] _chemical_formula_sum '[Mn1 Be1 Ni1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.0000 0.0000 0.1799 1 Ni Ni2 1 0.0000 0.0000 0.8083 1 ]
ALEX_PBE
agm005027755
CeNdDyTm3
data_[Ce4Nd4Dy4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7798] _cell_length_b [11.3467] _cell_length_c [11.5734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNdDyTm3] _chemical_formula_sum '[Ce4 Nd4 Dy4 Tm12]' _cell_volume [759.0056] _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 0.0023 0.2500 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Dy Dy2 4 0.0000 0.3246 0.2500 1 Tm Tm3 8 0.0000 0.1712 0.5028 1 Tm Tm4 4 0.0000 0.3291 0.7500 1 ]
ALEX_SCAN
agm005451109
Y4CdCo
data_[Y16Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5256] _cell_length_b [8.5256] _cell_length_c [8.5256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4CdCo] _chemical_formula_sum '[Y16 Cd4 Co4]' _cell_volume [619.6955] _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 16 0.1246 0.1246 0.1246 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.7500 1 ]
OQMD
1078849
RePRuO
data_[Re2P2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7811] _cell_length_b [3.7811] _cell_length_c [6.6180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RePRuO] _chemical_formula_sum '[Re2 P2 Ru2 O2]' _cell_volume [94.6174] _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 [ Re Re0 2 0.0000 0.5000 0.1788 1 P P1 2 0.0000 0.5000 0.7141 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005788743
La3PrSn
data_[La12Pr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9652] _cell_length_b [26.6310] _cell_length_c [4.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La3PrSn] _chemical_formula_sum '[La12 Pr4 Sn4]' _cell_volume [657.2234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0574 0.7500 1 La La1 4 0.0000 0.2500 0.7500 1 La La2 4 0.0000 0.4438 0.7500 1 Pr Pr3 4 0.0000 0.1529 0.2500 1 Sn Sn4 4 0.0000 0.3475 0.2500 1 ]
ALEX_PBE
agm002896964
Tl2TeOs
data_[Tl8Te4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4484] _cell_length_b [6.4484] _cell_length_c [13.6020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tl2TeOs] _chemical_formula_sum '[Tl8 Te4 Os4]' _cell_volume [565.5996] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1920 0.2500 0.1250 1 Te Te1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003291401
Ba7Na3
data_[Ba14Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [12.3475] _cell_length_b [12.3475] _cell_length_c [8.7915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ba7Na3] _chemical_formula_sum '[Ba14 Na6]' _cell_volume [1160.7947] _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 6 0.0589 0.5295 0.1671 1 Ba Ba1 6 0.1233 0.2466 0.4419 1 Ba Ba2 2 0.3333 0.6667 0.5167 1 Na Na3 6 0.2158 0.4315 0.8548 1 ]
ALEX_PBE
agm005732683
AcLa3Tb
data_[Ac4La12Tb4] 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 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.6177] _cell_length_b [21.2677] _cell_length_c [3.7725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcLa3Tb] _chemical_formula_sum '[Ac4 La12 Tb4]' _cell_volume [771.6493] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1857 0.3387 0.5000 1 La La1 4 0.0000 0.0797 0.5000 1 Tb Tb2 4 0.0000 0.2205 0.0000 1 Ac Ac3 4 0.1960 0.5000 0.0000 1 ]
ALEX_PBE
agm003701074
Rb(Ag3I4)2
data_[Rb3Ag18I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1549] _cell_length_b [12.1549] _cell_length_c [13.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb(Ag3I4)2] _chemical_formula_sum '[Rb3 Ag18 I24]' _cell_volume [1665.9100] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Ag Ag1 18 0.0539 0.8068 0.6201 1 I I2 18 0.0227 0.7249 0.1184 1 I I3 6 0.0000 0.0000 0.3236 1 ]
ALEX_PBE
agm002495667
HIrPd3
data_[H1Ir1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9798] _cell_length_b [3.9798] _cell_length_c [3.9798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HIrPd3] _chemical_formula_sum '[H1 Ir1 Pd3]' _cell_volume [63.0361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 3 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003320780
La2Pa2Te7
data_[La4Pa4Te14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.9313] _cell_length_b [11.1956] _cell_length_c [7.6060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Pa2Te7] _chemical_formula_sum '[La4 Pa4 Te14]' _cell_volume [845.6895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2411 0.5000 0.0000 1 Pa Pa1 4 0.0000 0.2694 0.5000 1 Te Te2 8 0.2500 0.2500 0.2420 1 Te Te3 4 0.0000 0.5000 0.2635 1 Te Te4 2 0.0000 0.0000 0.5000 1 ]
MP
mp-532604
Na2Zr12B2I5Cl23
data_[Na4Zr24B4I10Cl46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [13.4981] _cell_length_b [13.6215] _cell_length_c [13.4995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Na2Zr12B2I5Cl23] _chemical_formula_sum '[Na4 Zr24 B4 I10 Cl46]' _cell_volume [2482.0564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.7157 0.4660 0.7172 1 Na Na1 2 0.7762 0.0303 0.2157 1 Zr Zr2 2 0.0511 0.0990 0.0634 1 Zr Zr3 2 0.0666 0.2062 0.8480 1 Zr Zr4 2 0.1546 0.3154 0.0466 1 Zr Zr5 2 0.3453 0.1867 0.5463 1 Zr Zr6 2 0.4332 0.2961 0.3473 1 Zr Zr7 2 0.4506 0.4019 0.5630 1 Zr Zr8 2 0.5418 0.0999 0.4355 1 Zr Zr9 2 0.5605 0.2050 0.6520 1 Zr Zr10 2 0.6498 0.3131 0.4546 1 Zr Zr11 2 0.8502 0.1880 0.9558 1 Zr Zr12 2 0.9380 0.3008 0.1521 1 Zr Zr13 2 0.9572 0.4016 0.9353 1 B B14 2 0.0031 0.2507 0.0009 1 B B15 2 0.4967 0.2508 0.4997 1 I I16 2 0.1318 0.1169 0.6306 1 I I17 2 0.3687 0.3835 0.1314 1 I I18 2 0.6354 0.1147 0.8651 1 I I19 2 0.8629 0.3884 0.3634 1 I I20 2 0.9831 0.1281 0.2678 1 Cl Cl21 2 0.0199 0.3664 0.7611 1 Cl Cl22 2 0.0977 0.3753 0.2161 1 Cl Cl23 2 0.1178 0.4878 0.9787 1 Cl Cl24 2 0.1263 0.0384 0.9034 1 Cl Cl25 2 0.2199 0.1554 0.1209 1 Cl Cl26 2 0.2391 0.2731 0.8827 1 Cl Cl27 2 0.2606 0.2298 0.3824 1 Cl Cl28 2 0.2823 0.3467 0.6222 1 Cl Cl29 2 0.3799 0.4667 0.4018 1 Cl Cl30 2 0.3818 0.0136 0.4800 1 Cl Cl31 2 0.4023 0.1306 0.7176 1 Cl Cl32 2 0.4798 0.1348 0.2609 1 Cl Cl33 2 0.5230 0.3692 0.7388 1 Cl Cl34 2 0.5976 0.3700 0.2820 1 Cl Cl35 2 0.6180 0.4874 0.5229 1 Cl Cl36 2 0.6194 0.0341 0.5972 1 Cl Cl37 2 0.7170 0.1525 0.3817 1 Cl Cl38 2 0.7380 0.2722 0.6188 1 Cl Cl39 2 0.7614 0.2301 0.1189 1 Cl Cl40 2 0.7817 0.3478 0.8816 1 Cl Cl41 2 0.8788 0.4698 0.0956 1 Cl Cl42 2 0.8833 0.0136 0.0228 1 Cl Cl43 2 0.9020 0.1332 0.7826 1 ]
ALEX_PBE
agm004762409
Na2ScInS4
data_[Na2Sc1In1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6329] _cell_length_b [3.7992] _cell_length_c [7.0410] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2ScInS4] _chemical_formula_sum '[Na2 Sc1 In1 S4]' _cell_volume [168.2119] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 0.5000 0.5000 0.5000 1 Sc Sc2 1 0.0000 0.5000 0.0000 1 In In3 1 0.5000 0.0000 0.0000 1 S S4 2 0.2318 0.0000 0.2188 1 S S5 2 0.2582 0.5000 0.7819 1 ]
OQMD
1046237
ZrCrAg2
data_[Zr4Cr4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5901] _cell_length_b [6.5901] _cell_length_c [6.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCrAg2] _chemical_formula_sum '[Zr4 Cr4 Ag8]' _cell_volume [286.2013] _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 Cr Cr1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004003076
SrLa2Sc
data_[Sr2La4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5255] _cell_length_b [10.2085] _cell_length_c [3.7613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrLa2Sc] _chemical_formula_sum '[Sr2 La4 Sc2]' _cell_volume [288.9620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.0000 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002689980
KBa2Y
data_[K4Ba8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2427] _cell_length_b [9.2427] _cell_length_c [9.2427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KBa2Y] _chemical_formula_sum '[K4 Ba8 Y4]' _cell_volume [789.5772] _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 0.0000 0.5000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 Y Y2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002482436
GaHg3Te
data_[Ga1Hg3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3058] _cell_length_b [5.3058] _cell_length_c [5.3058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaHg3Te] _chemical_formula_sum '[Ga1 Hg3 Te1]' _cell_volume [149.3673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1715122
HfV2F8
data_[Hf2V4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.7917] _cell_length_b [4.7917] _cell_length_c [10.6567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [HfV2F8] _chemical_formula_sum '[Hf2 V4 F16]' _cell_volume [244.6836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.3177 1 F F2 8 0.1807 0.2068 0.8294 1 F F3 8 0.2033 0.7494 0.4380 1 ]
MP
mp-510050
Dy2In16Pt7
data_[Dy4In32Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.3727] _cell_length_b [20.4394] _cell_length_c [4.4365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy2In16Pt7] _chemical_formula_sum '[Dy4 In32 Pt14]' _cell_volume [1121.9500] _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 [ Dy Dy0 4 0.1713 0.0000 0.5000 1 In In1 8 0.1243 0.1630 0.5000 1 In In2 8 0.1299 0.3872 0.5000 1 In In3 8 0.1362 0.2773 0.0000 1 In In4 4 0.0000 0.0730 0.0000 1 In In5 4 0.1321 0.5000 0.0000 1 Pt Pt6 8 0.2235 0.1072 0.0000 1 Pt Pt7 4 0.0000 0.2760 0.5000 1 Pt Pt8 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003292180
V5Cr4
data_[V10Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.7924] _cell_length_b [8.7924] _cell_length_c [2.9140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V5Cr4] _chemical_formula_sum '[V10 Cr8]' _cell_volume [225.2711] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.0000 0.3274 0.0000 1 V V1 2 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.1680 0.1680 0.5000 1 ]
MP
mp-559308
Li5VP2O9
data_[Li20V4P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.3536] _cell_length_b [9.3536] _cell_length_c [7.9500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Li5VP2O9] _chemical_formula_sum '[Li20 V4 P8 O36]' _cell_volume [695.5364] _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 16 0.0000 0.2247 0.2500 1 Li Li1 4 0.0000 0.5000 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 P P3 8 0.2070 0.2930 0.0000 1 O O4 16 0.1275 0.1813 0.5000 1 O O5 16 0.1402 0.3598 0.1597 1 O O6 4 0.0000 0.0000 0.2500 1 ]
ALEX_SCAN
agm004151555
HgP2Au
data_[Hg1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1361] _cell_length_b [3.1361] _cell_length_c [7.5089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HgP2Au] _chemical_formula_sum '[Hg1 P2 Au1]' _cell_volume [73.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.7429 1 P P1 1 0.0000 0.0000 0.1781 1 P P2 1 0.5000 0.5000 0.0849 1 Au Au3 1 0.0000 0.0000 0.4940 1 ]
ALEX_PBE
agm003508362
Ta2TlS7
data_[Ta4Tl2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5024] _cell_length_b [12.6861] _cell_length_c [4.7558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta2TlS7] _chemical_formula_sum '[Ta4 Tl2 S14]' _cell_volume [452.6324] _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 [ Ta Ta0 4 0.0000 0.3000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 S S2 8 0.1950 0.1309 0.5000 1 S S3 4 0.0000 0.2821 0.0000 1 S S4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003677165
Na5AgCl6
data_[Na10Ag2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9624] _cell_length_b [12.0116] _cell_length_c [6.9618] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na5AgCl6] _chemical_formula_sum '[Na10 Ag2 Cl12]' _cell_volume [547.7964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1648 0.5000 1 Na Na1 4 0.0000 0.3335 0.0000 1 Na Na2 2 0.0000 0.5000 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Cl Cl4 8 0.2482 0.1658 0.2494 1 Cl Cl5 4 0.2482 0.5000 0.2506 1 ]
ALEX_PBE
agm001410702
LaCeErTm
data_[La4Ce4Er4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0477] _cell_length_b [8.0477] _cell_length_c [8.0477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeErTm] _chemical_formula_sum '[La4 Ce4 Er4 Tm4]' _cell_volume [521.2186] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Er Er2 4 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005431050
LaZr
data_[La6Zr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.6289] _cell_length_b [3.3817] _cell_length_c [17.9697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaZr] _chemical_formula_sum '[La6 Zr6]' _cell_volume [342.0532] _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 [ La La0 2 0.0000 0.0000 0.0041 1 La La1 2 0.0000 0.0000 0.3364 1 La La2 2 0.5000 0.0000 0.7704 1 Zr Zr3 2 0.0000 0.0000 0.6642 1 Zr Zr4 2 0.5000 0.0000 0.1057 1 Zr Zr5 2 0.5000 0.0000 0.4526 1 ]
ALEX_SCAN
agm004344914
Mn2CdP
data_[Mn2Cd1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7898] _cell_length_b [2.7898] _cell_length_c [6.6103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2CdP] _chemical_formula_sum '[Mn2 Cd1 P1]' _cell_volume [51.4492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.5000 0.1860 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005133418
Ce2MgSi2Ir5
data_[Ce4Mg2Si4Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8230] _cell_length_b [9.8230] _cell_length_c [3.6027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2MgSi2Ir5] _chemical_formula_sum '[Ce4 Mg2 Si4 Ir10]' _cell_volume [347.6348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1769 0.3231 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1225 0.6225 0.0000 1 Ir Ir3 8 0.0684 0.7820 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004712934
Na4NpNi3O8
data_[Na12Np3Ni9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2574] _cell_length_b [6.2574] _cell_length_c [16.3499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4NpNi3O8] _chemical_formula_sum '[Na12 Np3 Ni9 O24]' _cell_volume [554.4177] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1 Na Na1 3 -0.0000 -0.0000 0.0000 1 Np Np2 3 0.0000 0.0000 0.5000 1 Ni Ni3 9 0.0000 0.5000 0.5000 1 O O4 18 0.0132 0.5066 0.2380 1 O O5 6 0.0000 0.0000 0.2294 1 ]
ALEX_PBE
agm005000554
Ac2CdInGe
data_[Ac4Cd2In2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9318] _cell_length_b [4.9837] _cell_length_c [8.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6329] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac2CdInGe] _chemical_formula_sum '[Ac4 Cd2 In2 Ge2]' _cell_volume [320.3879] _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 [ Ac Ac0 2 0.2573 0.2500 0.5183 1 Ac Ac1 2 0.3341 0.2500 0.0495 1 Cd Cd2 2 0.0594 0.7500 0.1836 1 In In3 2 0.1312 0.7500 0.7977 1 Ge Ge4 2 0.3920 0.7500 0.2906 1 ]
ALEX_SCAN
agm002313476
GdErSb
data_[Gd4Er4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3385] _cell_length_b [4.3385] _cell_length_c [16.8343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GdErSb] _chemical_formula_sum '[Gd4 Er4 Sb4]' _cell_volume [316.8681] _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 [ Gd Gd0 4 0.0000 0.5000 0.0000 1 Er Er1 4 0.0000 0.0000 0.3214 1 Sb Sb2 4 0.0000 0.0000 0.1411 1 ]
ALEX_PBE
agm004465220
LiBr
data_[Li8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.0182] _cell_length_b [8.0182] _cell_length_c [8.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [LiBr] _chemical_formula_sum '[Li8 Br8]' _cell_volume [515.4963] _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 [ Li Li0 8 0.1497 0.1497 0.1497 1 Br Br1 8 0.1707 0.1707 0.8293 1 ]
ALEX_PBE
agm005138375
Pu2BeB2Rh5
data_[Pu4Be2B4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4624] _cell_length_b [9.4624] _cell_length_c [3.1355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pu2BeB2Rh5] _chemical_formula_sum '[Pu4 Be2 B4 Rh10]' _cell_volume [280.7438] _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 [ Pu Pu0 4 0.1775 0.3225 0.0000 1 Be Be1 2 0.0000 0.0000 0.0000 1 B B2 4 0.1242 0.6242 0.0000 1 Rh Rh3 8 0.0659 0.7874 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003517190
Pr8Er2In
data_[Pr16Er4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4903] _cell_length_b [5.0867] _cell_length_c [8.1734] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr8Er2In] _chemical_formula_sum '[Pr16 Er4 In2]' _cell_volume [739.8321] _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 0.0449 0.0000 0.7297 1 Pr Pr1 4 0.0911 0.5000 0.4437 1 Pr Pr2 4 0.1370 0.0000 0.1801 1 Pr Pr3 4 0.1785 0.5000 0.9087 1 Er Er4 4 0.2252 0.0000 0.6324 1 In In5 2 0.0000 0.5000 0.0000 1 ]
OQMD
559475
Rb2PmTc
data_[Rb8Pm4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4313] _cell_length_b [8.4313] _cell_length_c [8.4313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PmTc] _chemical_formula_sum '[Rb8 Pm4 Tc4]' _cell_volume [599.3488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003881478
LaY2Mg
data_[La2Y4Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9245] _cell_length_b [11.7246] _cell_length_c [3.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaY2Mg] _chemical_formula_sum '[La2 Y4 Mg2]' _cell_volume [254.0083] _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 Y Y1 4 0.2500 0.2500 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005784766
InAgPb2
data_[In2Ag2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0277] _cell_length_b [5.0277] _cell_length_c [10.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [InAgPb2] _chemical_formula_sum '[In2 Ag2 Pb4]' _cell_volume [223.8680] _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 [ In In0 2 0.0000 0.0000 0.2500 1 Ag Ag1 2 0.3333 0.6667 0.7500 1 Pb Pb2 4 0.3333 0.6667 0.4201 1 ]
ALEX_PBE
agm004668130
K3Ag(IO4)2
data_[K3Ag1I2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1944] _cell_length_b [6.1944] _cell_length_c [7.9055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Ag(IO4)2] _chemical_formula_sum '[K3 Ag1 I2 O8]' _cell_volume [262.6975] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.6490 1 K K1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 I I3 2 0.3333 0.6667 0.2120 1 O O4 6 0.1715 0.3430 0.3106 1 O O5 2 0.3333 0.6667 0.9749 1 ]
ALEX_SCAN
agm005457362
HgTe4W
data_[Hg4Te16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7340] _cell_length_b [8.7340] _cell_length_c [8.7340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgTe4W] _chemical_formula_sum '[Hg4 Te16 W4]' _cell_volume [666.2577] _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 [ Hg Hg0 4 0.0000 0.0000 0.0000 1 Te Te1 16 0.1242 0.1242 0.3758 1 W W2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003142651
CsScTe2
data_[Cs4Sc4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7033] _cell_length_b [13.5885] _cell_length_c [7.0222] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsScTe2] _chemical_formula_sum '[Cs4 Sc4 Te8]' _cell_volume [754.8568] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3583 0.7500 1 Sc Sc1 4 0.0000 0.0065 0.2500 1 Te Te2 8 0.2019 0.1084 0.6151 1 ]
ALEX_PBE
agm004707480
BaV3(SeO3)4
data_[Ba3V9Se12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.5792] _cell_length_b [11.5792] _cell_length_c [7.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [BaV3(SeO3)4] _chemical_formula_sum '[Ba3 V9 Se12 O36]' _cell_volume [875.5953] _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 [ Ba Ba0 3 0.0000 0.0000 0.0000 1 V V1 9 0.0000 0.5840 0.0000 1 Se Se2 9 0.0000 0.3868 0.5000 1 Se Se3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0820 0.2429 0.2018 1 O O5 9 0.0000 0.6120 0.5000 1 O O6 9 0.0000 0.8252 0.5000 1 ]
ALEX_PBE
agm005160359
LiLa2SmTe5
data_[Li4La8Sm4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.5033] _cell_length_b [18.9804] _cell_length_c [13.3627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [LiLa2SmTe5] _chemical_formula_sum '[Li4 La8 Sm4 Te20]' _cell_volume [1142.1648] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0560 0.9629 1 La La1 4 0.0000 0.3758 0.8039 1 La La2 4 0.0000 0.3932 0.1845 1 Sm Sm3 4 0.0000 0.3013 0.5086 1 Te Te4 4 0.0000 0.0013 0.2799 1 Te Te5 4 0.0000 0.1362 0.4990 1 Te Te6 4 0.0000 0.1880 0.8452 1 Te Te7 4 0.0000 0.2146 0.1701 1 Te Te8 4 0.0000 0.4536 0.5697 1 ]
ALEX_PBE
agm004115273
FeRuRh
data_[Fe2Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.6883] _cell_length_b [2.6883] _cell_length_c [11.0278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [FeRuRh] _chemical_formula_sum '[Fe2 Ru2 Rh2]' _cell_volume [79.6984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0021 1 Ru Ru1 2 0.0000 0.0000 0.6614 1 Rh Rh2 2 0.0000 0.0000 0.3365 1 ]
ALEX_PBE
agm004686206
Y3AlTl3S8
data_[Y9Al3Tl9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8873] _cell_length_b [7.8873] _cell_length_c [22.0774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y3AlTl3S8] _chemical_formula_sum '[Y9 Al3 Tl9 S24]' _cell_volume [1189.4348] _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 [ Y Y0 9 0.0000 0.5000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 S S3 18 0.0295 0.5148 0.7294 1 S S4 6 0.0000 0.0000 0.2654 1 ]
ALEX_PBE
agm004731064
Rb4Bi3SbTe8
data_[Rb12Bi9Sb3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2143] _cell_length_b [9.2143] _cell_length_c [25.8142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Bi3SbTe8] _chemical_formula_sum '[Rb12 Bi9 Sb3 Te24]' _cell_volume [1898.0902] _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 [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Rb Rb1 3 -0.0000 -0.0000 0.0000 1 Bi Bi2 9 0.0000 0.5000 0.5000 1 Sb Sb3 3 0.0000 0.0000 0.5000 1 Te Te4 18 0.0055 0.5028 0.2335 1 Te Te5 6 0.0000 0.0000 0.2344 1 ]
OQMD
1295869
TlCdSF
data_[Tl2Cd2S2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1216] _cell_length_b [4.1216] _cell_length_c [9.5009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TlCdSF] _chemical_formula_sum '[Tl2 Cd2 S2 F2]' _cell_volume [161.3940] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.8716 1 S S2 2 0.0000 0.5000 0.2552 1 F F3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004476705
Cs2SrMnI6
data_[Cs8Sr4Mn4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.3002] _cell_length_b [12.3002] _cell_length_c [12.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2SrMnI6] _chemical_formula_sum '[Cs8 Sr4 Mn4 I24]' _cell_volume [1860.9644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2637 1 ]
ALEX_PBE
agm002008440
LaPm2Be
data_[La3Pm6Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5436] _cell_length_b [3.5436] _cell_length_c [35.0712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPm2Be] _chemical_formula_sum '[La3 Pm6 Be3]' _cell_volume [381.3854] _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 [ La La0 3 -0.0000 -0.0000 0.5000 1 Pm Pm1 6 0.0000 0.0000 0.0832 1 Be Be2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003922427
Be2Hg
data_[Be2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.8479] _cell_length_b [2.8479] _cell_length_c [5.8843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Be2Hg] _chemical_formula_sum '[Be2 Hg1]' _cell_volume [41.3315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.3642 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003812914
TeAu3
data_[Te2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9974] _cell_length_b [9.7769] _cell_length_c [5.6061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TeAu3] _chemical_formula_sum '[Te2 Au6]' _cell_volume [164.2917] _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 0.0000 0.6688 1 Au Au1 4 0.0000 0.2389 0.9910 1 Au Au2 2 0.0000 0.5000 0.6825 1 ]
ALEX_PBE
agm005808962
Hf(SiO3)2
data_[Hf4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9583] _cell_length_b [9.1932] _cell_length_c [5.4265] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Hf(SiO3)2] _chemical_formula_sum '[Hf4 Si8 O24]' _cell_volume [468.9545] _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 [ Hf Hf0 4 0.0000 0.1148 0.7500 1 Si Si1 8 0.2018 0.4199 0.7466 1 O O2 8 0.1209 0.0643 0.1384 1 O O3 8 0.1433 0.2539 0.7165 1 O O4 8 0.1454 0.4978 0.4613 1 ]
ALEX_PBE
agm002769490
RbMnBr2
data_[Rb3Mn3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1153] _cell_length_b [4.1153] _cell_length_c [29.5933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbMnBr2] _chemical_formula_sum '[Rb3 Mn3 Br6]' _cell_volume [434.0281] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Mn Mn1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1179 1 ]
ALEX_PBE
agm004638773
Cs3Ac2PbSe6
data_[Cs6Ac4Pb2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9148] _cell_length_b [13.7016] _cell_length_c [8.8562] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Ac2PbSe6] _chemical_formula_sum '[Cs6 Ac4 Pb2 Se12]' _cell_volume [916.8431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1660 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Ac Ac2 4 0.0000 0.3333 0.0000 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2290 0.1635 0.1963 1 Se Se5 4 0.2382 0.5000 0.1968 1 ]
OQMD
951991
GaAgBi
data_[Ga4Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7174] _cell_length_b [6.7174] _cell_length_c [6.7174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaAgBi] _chemical_formula_sum '[Ga4 Ag4 Bi4]' _cell_volume [303.1126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004213425
OsPbAu2
data_[Os2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8396] _cell_length_b [4.6479] _cell_length_c [13.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [OsPbAu2] _chemical_formula_sum '[Os2 Pb2 Au4]' _cell_volume [172.8311] _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 [ Os Os0 2 0.0000 0.0000 0.4972 1 Pb Pb1 2 0.0000 0.5000 0.8051 1 Au Au2 2 0.0000 0.0000 0.0184 1 Au Au3 2 0.0000 0.5000 0.1793 1 ]
ALEX_PBE
agm002779971
GaOsS2
data_[Ga3Os3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2713] _cell_length_b [3.2713] _cell_length_c [22.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaOsS2] _chemical_formula_sum '[Ga3 Os3 S6]' _cell_volume [206.1807] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 3 -0.0000 -0.0000 0.5000 1 Os Os1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.1003 1 ]
ALEX_PBE
agm001475612
CaCrBiB2
data_[Ca1Cr1Bi1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7653] _cell_length_b [4.7653] _cell_length_c [5.9529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCrBiB2] _chemical_formula_sum '[Ca1 Cr1 Bi1 B2]' _cell_volume [135.1790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 B B3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005908021
Ac5Ge2Sb
data_[Ac20Ge8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7165] _cell_length_b [8.7165] _cell_length_c [14.5927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ac5Ge2Sb] _chemical_formula_sum '[Ac20 Ge8 Sb4]' _cell_volume [1108.7217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1554 0.3446 0.1408 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.1466 0.3534 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm005895603
Er(ThC)3
data_[Er1Th3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2077] _cell_length_b [5.2077] _cell_length_c [5.2077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er(ThC)3] _chemical_formula_sum '[Er1 Th3 C3]' _cell_volume [141.2316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.5000 0.5000 0.5000 1 Th Th1 3 0.0000 0.0000 0.5000 1 C C2 3 0.0000 0.5000 0.5000 1 ]
OQMD
381619
Yb2EuTl
data_[Yb8Eu4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Eu 1.2000 1.8500 1.1985 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9303] _cell_length_b [7.9303] _cell_length_c [7.9303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2EuTl] _chemical_formula_sum '[Yb8 Eu4 Tl4]' _cell_volume [498.7395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005694187
SmSi2Pd
data_[Sm8Si16Pd8] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.5778] _cell_length_b [4.1207] _cell_length_c [10.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmSi2Pd] _chemical_formula_sum '[Sm8 Si16 Pd8]' _cell_volume [595.4492] _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 4 0.0509 0.2500 0.7531 1 Sm Sm1 4 0.1996 0.7500 0.0208 1 Si Si2 4 0.0295 0.2500 0.0426 1 Si Si3 4 0.1159 0.2500 0.2322 1 Si Si4 4 0.1248 0.7500 0.5350 1 Si Si5 4 0.2102 0.7500 0.7283 1 Pd Pd6 4 0.0592 0.2500 0.4441 1 Pd Pd7 4 0.2041 0.7500 0.3167 1 ]
ALEX_PBE
agm002993556
Rb2Mg2Ag
data_[Rb4Mg4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6145] _cell_length_b [7.6145] _cell_length_c [6.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2Mg2Ag] _chemical_formula_sum '[Rb4 Mg4 Ag2]' _cell_volume [376.6189] _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 0.1828 0.6828 0.5000 1 Mg Mg1 4 0.1509 0.3491 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003310334
Na2Ag3Se2
data_[Na4Ag6Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5732] _cell_length_b [4.3377] _cell_length_c [7.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Ag3Se2] _chemical_formula_sum '[Na4 Ag6 Se4]' _cell_volume [307.6294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1315 0.0000 0.2772 1 Ag Ag1 4 0.1128 0.5000 0.9365 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 Se Se3 4 0.1664 0.0000 0.7156 1 ]
MP
mp-13031
MgSe
data_[Mg4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0005] _cell_length_b [6.0005] _cell_length_c [6.0005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgSe] _chemical_formula_sum '[Mg4 Se4]' _cell_volume [216.0553] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005886132
CeEr2S5
data_[Ce4Er8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.2801] _cell_length_b [13.1222] _cell_length_c [13.1824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeEr2S5] _chemical_formula_sum '[Ce4 Er8 S20]' _cell_volume [913.3724] _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 0.3000 0.7500 1 Er Er1 8 0.0000 0.3559 0.0557 1 S S2 8 0.0000 0.1867 0.5703 1 S S3 8 0.0000 0.4535 0.6206 1 S S4 4 0.0000 0.2650 0.2500 1 ]
ALEX_PBE
agm004526569
Rb2ZnIn3Sn4
data_[Rb2Zn1In3Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.1278] _cell_length_b [5.1278] _cell_length_c [12.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Rb2ZnIn3Sn4] _chemical_formula_sum '[Rb2 Zn1 In3 Sn4]' _cell_volume [317.6752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.2432 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 In In2 2 0.0000 0.5000 0.6356 1 In In3 1 0.0000 0.0000 0.0000 1 Sn Sn4 2 0.0000 0.5000 0.8774 1 Sn Sn5 1 0.0000 0.0000 0.5000 1 Sn Sn6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002788782
Al2GaI
data_[Al8Ga4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2439] _cell_length_b [6.2439] _cell_length_c [12.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2GaI] _chemical_formula_sum '[Al8 Ga4 I4]' _cell_volume [494.1376] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1720 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004001885
TaMnSi2
data_[Ta2Mn2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8312] _cell_length_b [3.8312] _cell_length_c [7.8470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaMnSi2] _chemical_formula_sum '[Ta2 Mn2 Si4]' _cell_volume [115.1781] _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 [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.5000 0.2500 1 ]
OQMD
310866
Ta3Ti
data_[Ta12Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5875] _cell_length_b [6.5875] _cell_length_c [6.5875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta3Ti] _chemical_formula_sum '[Ta12 Ti4]' _cell_volume [285.8698] _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 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003696715
Y(Ho3Sc4)2
data_[Y3Ho18Sc24] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.5560] _cell_length_b [8.5560] _cell_length_c [19.8465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y(Ho3Sc4)2] _chemical_formula_sum '[Y3 Ho18 Sc24]' _cell_volume [1258.2238] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Ho Ho1 18 0.0648 0.2494 0.7107 1 Sc Sc2 18 0.0801 0.5549 0.8096 1 Sc Sc3 6 0.0000 0.0000 0.4255 1 ]
ALEX_PBE
agm005888135
LiLa3Co
data_[Li4La12Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4498] _cell_length_b [3.7318] _cell_length_c [10.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiLa3Co] _chemical_formula_sum '[Li4 La12 Co4]' _cell_volume [567.9623] _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 0.1903 0.0000 0.0811 1 La La1 4 0.0578 0.5000 0.8679 1 La La2 4 0.0680 0.0000 0.3602 1 La La3 4 0.2099 0.0000 0.6510 1 Co Co4 4 0.0767 0.5000 0.5786 1 ]
OQMD
522034
TlGa2Sb
data_[Tl4Ga8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2801] _cell_length_b [7.2801] _cell_length_c [7.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlGa2Sb] _chemical_formula_sum '[Tl4 Ga8 Sb4]' _cell_volume [385.8452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
OQMD
795589
CuBIrPd
data_[Cu4B4Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8456] _cell_length_b [5.8456] _cell_length_c [5.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuBIrPd] _chemical_formula_sum '[Cu4 B4 Ir4 Pd4]' _cell_volume [199.7513] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1432613
Cs2CrSbCl6
data_[Cs8Cr4Sb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5796] _cell_length_b [10.5796] _cell_length_c [10.5796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CrSbCl6] _chemical_formula_sum '[Cs8 Cr4 Sb4 Cl24]' _cell_volume [1184.1527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2388 1 ]
ALEX_SCAN
agm002722756
ScPI2
data_[Sc4P4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1878] _cell_length_b [7.1878] _cell_length_c [7.1878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScPI2] _chemical_formula_sum '[Sc4 P4 I8]' _cell_volume [371.3487] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003810394
ReTeIr2
data_[Re1Te1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9511] _cell_length_b [4.7235] _cell_length_c [4.7245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReTeIr2] _chemical_formula_sum '[Re1 Te1 Ir2]' _cell_volume [65.8579] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004879727
BaCo(MoO4)2
data_[Ba1Co1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8076] _cell_length_b [5.8076] _cell_length_c [7.1701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaCo(MoO4)2] _chemical_formula_sum '[Ba1 Co1 Mo2 O8]' _cell_volume [209.4327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.3333 0.6667 0.7488 1 O O3 6 0.1616 0.3232 0.6764 1 O O4 2 0.3333 0.6667 0.9970 1 ]
ALEX_PBE
agm002139279
RhBr
data_[Rh8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.0977] _cell_length_b [6.0977] _cell_length_c [9.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RhBr] _chemical_formula_sum '[Rh8 Br8]' _cell_volume [340.0540] _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 [ Rh Rh0 8 0.0000 0.2500 0.6250 1 Br Br1 8 0.0000 0.0000 0.1765 1 ]
ALEX_PBE
agm004925350
Ce2SiNiPt6
data_[Ce4Si2Ni2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6534] _cell_length_b [5.4098] _cell_length_c [8.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [132.7747] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2SiNiPt6] _chemical_formula_sum '[Ce4 Si2 Ni2 Pt12]' _cell_volume [383.8319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2328 0.0000 0.1991 1 Si Si1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Pt Pt3 8 0.0147 0.2536 0.7546 1 Pt Pt4 4 0.2489 0.5000 0.3927 1 ]
OQMD
471037
K2HoNi
data_[K8Ho4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0040] _cell_length_b [8.0040] _cell_length_c [8.0040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HoNi] _chemical_formula_sum '[K8 Ho4 Ni4]' _cell_volume [512.7741] _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 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005075853
ZrPtPbO6
data_[Zr2Pt2Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3381] _cell_length_b [5.3381] _cell_length_c [9.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZrPtPbO6] _chemical_formula_sum '[Zr2 Pt2 Pb2 O12]' _cell_volume [237.9540] _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 0.3333 0.6667 0.2500 1 Pt Pt1 2 0.3333 0.6667 0.7500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0108 0.3567 0.6313 1 ]
OQMD
863225
TbLuHf
data_[Tb4Lu4Hf4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2867] _cell_length_b [7.2867] _cell_length_c [7.2867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbLuHf] _chemical_formula_sum '[Tb4 Lu4 Hf4]' _cell_volume [386.8889] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Hf Hf2 4 0.0000 0.0000 0.0000 1 ]
OQMD
870424
TmTcAu
data_[Tm4Tc4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4614] _cell_length_b [6.4614] _cell_length_c [6.4614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmTcAu] _chemical_formula_sum '[Tm4 Tc4 Au4]' _cell_volume [269.7670] _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 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1227538
CaZrNbFeO7
data_[Ca4Zr4Nb4Fe4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3878] _cell_length_b [7.4140] _cell_length_c [11.5967] _cell_angle_alpha [81.3295] _cell_angle_beta [81.0255] _cell_angle_gamma [61.0810] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CaZrNbFeO7] _chemical_formula_sum '[Ca4 Zr4 Nb4 Fe4 O28]' _cell_volume [547.0889] _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 2 0.2525 0.5027 0.9980 1 Ca Ca1 2 0.4977 0.7466 0.4973 1 Zr Zr2 2 0.0102 0.7639 0.4713 1 Zr Zr3 2 0.2371 0.9911 0.0267 1 Nb Nb4 2 0.1118 0.3851 0.7546 1 Nb Nb5 2 0.3803 0.1083 0.2562 1 Fe Fe6 2 0.1357 0.8660 0.7489 1 Fe Fe7 2 0.4302 0.5326 0.2464 1 O O8 2 0.0612 0.1659 0.7076 1 O O9 2 0.1080 0.4765 0.5853 1 O O10 2 0.1186 0.8778 0.9215 1 O O11 2 0.1240 0.8814 0.5765 1 O O12 2 0.1248 0.2894 0.9293 1 O O13 2 0.1602 0.0683 0.2072 1 O O14 2 0.1877 0.4406 0.2143 1 O O15 2 0.2493 0.5496 0.7811 1 O O16 2 0.2845 0.1279 0.4302 1 O O17 2 0.3319 0.6055 0.4011 1 O O18 2 0.3911 0.6721 0.0950 1 O O19 2 0.4240 0.1702 0.7103 1 O O20 2 0.4415 0.7690 0.7145 1 O O21 2 0.4715 0.1088 0.0853 1 ]
ALEX_PBE
agm003538420
TbSm2Cu9
data_[Tb3Sm6Cu27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1860] _cell_length_b [5.1860] _cell_length_c [25.2265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbSm2Cu9] _chemical_formula_sum '[Tb3 Sm6 Cu27]' _cell_volume [587.5649] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.1413 1 Cu Cu2 18 0.0021 0.5010 0.0807 1 Cu Cu3 6 0.0000 0.0000 0.3321 1 Cu Cu4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005685941
Y3Er3Tm4
data_[Y6Er6Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6718] _cell_length_b [13.0558] _cell_length_c [13.0537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y3Er3Tm4] _chemical_formula_sum '[Y6 Er6 Tm8]' _cell_volume [625.7660] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1726 0.4997 1 Y Y1 2 0.0000 0.0000 0.8276 1 Er Er2 4 0.5000 0.2493 0.2497 1 Er Er3 2 0.0000 0.0000 0.1725 1 Tm Tm4 4 0.5000 0.1254 0.0013 1 Tm Tm5 2 0.5000 0.0000 0.3731 1 Tm Tm6 2 0.5000 0.0000 0.6255 1 ]
ALEX_PBE
agm001661569
KBa2ZnO
data_[K1Ba2Zn1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4315] _cell_length_b [5.4315] _cell_length_c [5.6207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBa2ZnO] _chemical_formula_sum '[K1 Ba2 Zn1 O1]' _cell_volume [165.8168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001324000
ErLuCdCu
data_[Er4Lu4Cd4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1345] _cell_length_b [7.1345] _cell_length_c [7.1345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuCdCu] _chemical_formula_sum '[Er4 Lu4 Cd4 Cu4]' _cell_volume [363.1495] _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 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1594685
TaIr2
data_[Ta8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2940] _cell_length_b [7.2940] _cell_length_c [7.2940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TaIr2] _chemical_formula_sum '[Ta8 Ir16]' _cell_volume [388.0603] _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 [ Ta Ta0 8 0.0000 0.0000 0.5000 1 Ir Ir1 16 0.1250 0.1250 0.1250 1 ]