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8.78k
ALEX_SCAN
agm002208563
HoTlCu
data_[Ho3Tl3Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4976] _cell_length_b [7.4976] _cell_length_c [3.7415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HoTlCu] _chemical_formula_sum '[Ho3 Tl3 Cu3]' _cell_volume [182.1475] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.5956 0.5000 1 Tl Tl1 3 0.0000 0.2651 0.0000 1 Cu Cu2 2 0.3333 0.6667 0.0000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004738926
Tb2DyY2Tm
data_[Tb4Dy2Y4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.6099] _cell_length_b [17.5901] _cell_length_c [3.3602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Tb2DyY2Tm] _chemical_formula_sum '[Tb4 Dy2 Y4 Tm2]' _cell_volume [390.6853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2401 0.8219 0.0000 1 Y Y1 4 0.2360 0.6500 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001832018
RbBaCd
data_[Rb2Ba2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.4032] _cell_length_b [4.4032] _cell_length_c [16.3124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbBaCd] _chemical_formula_sum '[Rb2 Ba2 Cd2]' _cell_volume [316.2644] _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 2 0.0000 0.0000 0.0283 1 Ba Ba1 2 0.0000 0.0000 0.2903 1 Cd Cd2 2 0.0000 0.0000 0.6814 1 ]
ALEX_PBE
agm003894836
YMn2Cd
data_[Y2Mn4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4371] _cell_length_b [4.4371] _cell_length_c [8.0251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YMn2Cd] _chemical_formula_sum '[Y2 Mn4 Cd2]' _cell_volume [158.0004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
OQMD
306543
CeSc
data_[Ce1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9133] _cell_length_b [3.9133] _cell_length_c [3.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeSc] _chemical_formula_sum '[Ce1 Sc1]' _cell_volume [59.9266] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004553074
Li2Ho(MgIn)2
data_[Li6Ho3Mg6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8367] _cell_length_b [4.8367] _cell_length_c [23.6035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Ho(MgIn)2] _chemical_formula_sum '[Li6 Ho3 Mg6 In6]' _cell_volume [478.1968] _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 [ Li Li0 6 0.0000 0.0000 0.4127 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.1345 1 In In3 6 0.0000 0.0000 0.2638 1 ]
OQMD
1708893
Mn2TlBiO6
data_[Mn8Tl4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _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 [225] _chemical_formula_structural [Mn2TlBiO6] _chemical_formula_sum '[Mn8 Tl4 Bi4 O24]' _cell_volume [583.3632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2451 1 ]
ALEX_PBE
agm003527726
La8Hg2Ru
data_[La16Hg4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8909] _cell_length_b [5.5579] _cell_length_c [7.0047] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1642] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Hg2Ru] _chemical_formula_sum '[La16 Hg4 Ru2]' _cell_volume [690.3742] _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 0.0154 0.0000 0.2278 1 La La1 4 0.0872 0.5000 0.7456 1 La La2 4 0.1571 0.5000 0.3228 1 La La3 4 0.2059 0.0000 0.1016 1 Hg Hg4 4 0.1655 0.0000 0.6167 1 Ru Ru5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001378212
LiTbIrPb
data_[Li4Tb4Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8132] _cell_length_b [6.8132] _cell_length_c [6.8132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTbIrPb] _chemical_formula_sum '[Li4 Tb4 Ir4 Pb4]' _cell_volume [316.2645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1209506
RbBi3Se5
data_[Rb12Bi36Se60] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [37.0315] _cell_length_b [4.3727] _cell_length_c [25.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbBi3Se5] _chemical_formula_sum '[Rb12 Bi36 Se60]' _cell_volume [3525.3138] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0226 0.5000 0.7115 1 Rb Rb1 4 0.1614 0.5000 0.1518 1 Rb Rb2 4 0.1734 0.0000 0.6925 1 Bi Bi3 4 0.0436 0.5000 0.1605 1 Bi Bi4 4 0.0887 0.0000 0.4850 1 Bi Bi5 4 0.1114 0.5000 0.9382 1 Bi Bi6 4 0.1119 0.0000 0.3240 1 Bi Bi7 4 0.1569 0.0000 0.8401 1 Bi Bi8 4 0.1945 0.5000 0.4918 1 Bi Bi9 4 0.2228 0.0000 0.0544 1 Bi Bi10 4 0.2251 0.5000 0.3419 1 Bi Bi11 2 0.0000 0.0000 0.0000 1 Bi Bi12 2 0.0000 0.5000 0.5000 1 Se Se13 4 0.0007 0.0000 0.4200 1 Se Se14 4 0.0298 0.0000 0.2347 1 Se Se15 4 0.0324 0.5000 0.9551 1 Se Se16 4 0.0758 0.0000 0.1212 1 Se Se17 4 0.0829 0.0000 0.8482 1 Se Se18 4 0.0921 0.5000 0.5613 1 Se Se19 4 0.1033 0.5000 0.4067 1 Se Se20 4 0.1300 0.5000 0.7576 1 Se Se21 4 0.1326 0.5000 0.2695 1 Se Se22 4 0.1418 0.0000 0.0326 1 Se Se23 4 0.1866 0.0000 0.5612 1 Se Se24 4 0.1915 0.5000 0.9480 1 Se Se25 4 0.2125 0.0000 0.4230 1 Se Se26 4 0.2358 0.0000 0.2802 1 Se Se27 4 0.2482 0.0000 0.8618 1 ]
ALEX_PBE
agm004429133
Hg2TeIr
data_[Hg4Te2Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0921] _cell_length_b [4.5611] _cell_length_c [13.2989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Hg2TeIr] _chemical_formula_sum '[Hg4 Te2 Ir2]' _cell_volume [187.5617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.5000 0.3090 1 Te Te1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003330884
Pm3Cu3Rh2
data_[Pm12Cu12Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1467] _cell_length_b [10.5605] _cell_length_c [15.4451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Cu3Rh2] _chemical_formula_sum '[Pm12 Cu12 Rh8]' _cell_volume [676.3602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.1255 0.5880 1 Pm Pm1 4 0.0000 0.3944 0.7500 1 Cu Cu2 8 0.0000 0.4143 0.5517 1 Cu Cu3 4 0.0000 0.3250 0.2500 1 Rh Rh4 8 0.0000 0.1804 0.1191 1 ]
ALEX_PBE
agm006063308
Ce4PrP6
data_[Ce24Pr6P36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.2304] _cell_length_b [11.2304] _cell_length_c [14.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ce4PrP6] _chemical_formula_sum '[Ce24 Pr6 P36]' _cell_volume [1554.3473] _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 [ Ce Ce0 18 0.0000 0.3824 0.7500 1 Ce Ce1 6 0.0000 0.0000 0.2500 1 Pr Pr2 6 0.0000 0.0000 0.0000 1 P P3 36 0.0288 0.2137 0.8838 1 ]
ALEX_PBE
agm001401490
AcSmErMg
data_[Ac4Sm4Er4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0823] _cell_length_b [8.0823] _cell_length_c [8.0823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcSmErMg] _chemical_formula_sum '[Ac4 Sm4 Er4 Mg4]' _cell_volume [527.9645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Er Er2 4 0.2500 0.2500 0.7500 1 Mg Mg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005004118
PrAl2ZnCu
data_[Pr2Al4Zn2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2883] _cell_length_b [4.3088] _cell_length_c [10.4327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PrAl2ZnCu] _chemical_formula_sum '[Pr2 Al4 Zn2 Cu2]' _cell_volume [192.7694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5536 1 Al Al1 2 0.0000 0.0000 0.9502 1 Al Al2 2 0.0000 0.5000 0.7984 1 Zn Zn3 2 0.0000 0.5000 0.3044 1 Cu Cu4 2 0.0000 0.0000 0.1812 1 ]
OQMD
796511
MgZnCuAu
data_[Mg4Zn4Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2880] _cell_length_b [6.2880] _cell_length_c [6.2880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZnCuAu] _chemical_formula_sum '[Mg4 Zn4 Cu4 Au4]' _cell_volume [248.6206] _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 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004912116
RbSc(CdCl4)2
data_[Rb1Sc1Cd2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4933] _cell_length_b [6.4929] _cell_length_c [9.0760] _cell_angle_alpha [78.4039] _cell_angle_beta [77.9762] _cell_angle_gamma [77.2227] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbSc(CdCl4)2] _chemical_formula_sum '[Rb1 Sc1 Cd2 Cl8]' _cell_volume [360.1358] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.4386 0.4440 0.7283 1 Cl Cl3 2 0.1865 0.7514 0.2037 1 Cl Cl4 2 0.2421 0.2570 0.9796 1 Cl Cl5 2 0.2591 0.8246 0.7922 1 Cl Cl6 2 0.3214 0.3383 0.5099 1 ]
ALEX_SCAN
agm003278012
RuRh2
data_[Ru2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.6644] _cell_length_b [3.7671] _cell_length_c [8.0035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RuRh2] _chemical_formula_sum '[Ru2 Rh4]' _cell_volume [80.3340] _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 [ Ru Ru0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.0000 0.3356 1 ]
MP
mp-1186985
ScNi3
data_[Sc1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7198] _cell_length_b [3.7198] _cell_length_c [3.7198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScNi3] _chemical_formula_sum '[Sc1 Ni3]' _cell_volume [51.4713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ni Ni1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006008723
Li5IrN2
data_[Li10Ir2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0072] _cell_length_b [4.0072] _cell_length_c [13.3022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li5IrN2] _chemical_formula_sum '[Li10 Ir2 N4]' _cell_volume [184.9853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.1357 1 Li Li1 4 0.3333 0.6667 0.5433 1 Li Li2 2 0.3333 0.6667 0.7500 1 Ir Ir3 2 0.3333 0.6667 0.2500 1 N N4 4 0.3333 0.6667 0.1042 1 ]
ALEX_PBE
agm001233519
Zr2NpRu
data_[Zr2Np1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Np 1.3600 1.7500 1.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9529] _cell_length_b [4.9529] _cell_length_c [3.2088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2NpRu] _chemical_formula_sum '[Zr2 Np1 Ru1]' _cell_volume [78.7181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Np Np1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002319147
YbSmSi
data_[Yb4Sm4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1207] _cell_length_b [4.6385] _cell_length_c [9.4876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbSmSi] _chemical_formula_sum '[Yb4 Sm4 Si4]' _cell_volume [313.3707] _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 0.1430 0.7500 0.4337 1 Sm Sm1 4 0.0509 0.7500 0.8223 1 Si Si2 4 0.2161 0.7500 0.1198 1 ]
OQMD
1454589
KRbSe4
data_[K2Rb2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.2405] _cell_length_b [6.2405] _cell_length_c [10.2089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [KRbSe4] _chemical_formula_sum '[K2 Rb2 Se8]' _cell_volume [397.5795] _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 2 0.0000 0.0000 0.0000 1 K K1 2 0.0000 0.0000 0.5000 1 Se Se2 8 0.1330 0.3670 0.7413 1 ]
ALEX_PBE
agm004048507
TaFeSi2
data_[Ta1Fe1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8487] _cell_length_b [2.8487] _cell_length_c [6.4202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaFeSi2] _chemical_formula_sum '[Ta1 Fe1 Si2]' _cell_volume [52.1018] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.2955 1 ]
MP
mvc-10923
Ca(FeO2)2
data_[Ca1Fe2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4091] _cell_length_b [5.4091] _cell_length_c [3.3707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca(FeO2)2] _chemical_formula_sum '[Ca1 Fe2 O4]' _cell_volume [98.6226] _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 Fe Fe1 2 0.0000 0.5000 0.0000 1 O O2 4 0.2633 0.2633 0.0000 1 ]
ALEX_SCAN
agm002219460
LiZnPb2
data_[Li4Zn4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1159] _cell_length_b [7.1159] _cell_length_c [7.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiZnPb2] _chemical_formula_sum '[Li4 Zn4 Pb8]' _cell_volume [360.3162] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-597501
MgRu2
data_[Mg1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.6193] _cell_length_b [2.6193] _cell_length_c [6.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MgRu2] _chemical_formula_sum '[Mg1 Ru2]' _cell_volume [37.6406] _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 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.3333 0.6667 0.6492 1 ]
QE_TB
JQE-485124
Ti3Ge
data_[Ti6Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6112] _cell_length_b [8.5341] _cell_length_c [4.0447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ti3Ge] _chemical_formula_sum '[Ti6 Ge2]' _cell_volume [124.6499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.2446 0.8981 1 Ti Ti1 2 0.0000 0.0000 0.4017 1 Ge Ge2 2 0.0000 0.5000 0.4105 1 ]
ALEX_PBE
agm001619304
SrCaMg2Ni
data_[Sr1Ca1Mg2Ni1] 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 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1774] _cell_length_b [5.1774] _cell_length_c [5.2544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCaMg2Ni] _chemical_formula_sum '[Sr1 Ca1 Mg2 Ni1]' _cell_volume [140.8476] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
OQMD
417519
Ba2ThMo
data_[Ba8Th4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2968] _cell_length_b [8.2968] _cell_length_c [8.2968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ThMo] _chemical_formula_sum '[Ba8 Th4 Mo4]' _cell_volume [571.1222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001418124
PmCo
data_[Pm4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0364] _cell_length_b [10.9112] _cell_length_c [3.9196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmCo] _chemical_formula_sum '[Pm4 Co4]' _cell_volume [172.6297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1410 0.2500 1 Co Co1 4 0.0000 0.4438 0.2500 1 ]
QE_TB
JQE-851964
ZnGe
data_[Zn1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.5225] _cell_length_b [2.7124] _cell_length_c [4.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZnGe] _chemical_formula_sum '[Zn1 Ge1]' _cell_volume [31.3085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.9722 0.5000 0.0186 1 Ge Ge1 1 0.6991 0.0000 0.4853 1 ]
ALEX_PBE
agm001701181
ScAgOF2
data_[Sc1Ag1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1372] _cell_length_b [4.1372] _cell_length_c [4.0843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAgOF2] _chemical_formula_sum '[Sc1 Ag1 O1 F2]' _cell_volume [69.9077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002903834
YZr2Ta
data_[Y4Zr8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9438] _cell_length_b [7.9438] _cell_length_c [6.1817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YZr2Ta] _chemical_formula_sum '[Y4 Zr8 Ta4]' _cell_volume [390.0898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Zr Zr1 8 0.2248 0.7500 0.1250 1 Ta Ta2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002677446
InGaI2
data_[In4Ga4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0227] _cell_length_b [8.0227] _cell_length_c [8.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InGaI2] _chemical_formula_sum '[In4 Ga4 I8]' _cell_volume [516.3674] _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 [ In In0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001988779
CePmCl2
data_[Ce3Pm3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5650] _cell_length_b [3.5650] _cell_length_c [29.5766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePmCl2] _chemical_formula_sum '[Ce3 Pm3 Cl6]' _cell_volume [325.5351] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Pm Pm1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.0980 1 ]
OQMD
869613
CeTmNi
data_[Ce4Tm4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7496] _cell_length_b [6.7496] _cell_length_c [6.7496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTmNi] _chemical_formula_sum '[Ce4 Tm4 Ni4]' _cell_volume [307.4917] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003597940
TeAuBr
data_[Te2Au2Br2] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.7188] _cell_length_b [4.6371] _cell_length_c [8.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TeAuBr] _chemical_formula_sum '[Te2 Au2 Br2]' _cell_volume [212.9075] _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 0.1632 1 Au Au1 2 0.0000 0.0000 0.4963 1 Br Br2 2 0.5000 0.0000 0.1543 1 ]
ALEX_PBE
agm004640022
La6Co2CuI3
data_[La12Co4Cu2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2700] _cell_length_b [12.6216] _cell_length_c [8.5796] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Co2CuI3] _chemical_formula_sum '[La12 Co4 Cu2 I6]' _cell_volume [755.4134] _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 8 0.2391 0.1766 0.1846 1 La La1 4 0.2082 0.5000 0.1839 1 Co Co2 4 0.0000 0.3331 0.0000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1644 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005829481
GaReH6
data_[Ga1Re1H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.1176] _cell_length_b [4.8582] _cell_length_c [5.3373] _cell_angle_alpha [100.5074] _cell_angle_beta [106.9098] _cell_angle_gamma [108.2158] _symmetry_Int_Tables_number [2] _chemical_formula_structural [GaReH6] _chemical_formula_sum '[Ga1 Re1 H6]' _cell_volume [70.0669] _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 0.0000 1 Re Re1 1 0.0000 0.0000 0.0000 1 H H2 2 0.0573 0.8444 0.2756 1 H H3 2 0.3070 0.3391 0.2765 1 H H4 2 0.3665 0.9345 0.7955 1 ]
ALEX_PBE
agm004736418
Pm8Co3PdCl4
data_[Pm24Co9Pd3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9914] _cell_length_b [7.9914] _cell_length_c [22.4005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Co3PdCl4] _chemical_formula_sum '[Pm24 Co9 Pd3 Cl12]' _cell_volume [1238.8859] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0154 0.5077 0.2657 1 Pm Pm1 6 0.0000 0.0000 0.2661 1 Co Co2 9 0.0000 0.5000 0.0000 1 Pd Pd3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 -0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004649940
Tb3Er(Tm3Sc)2
data_[Tb6Er2Tm12Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0195] _cell_length_b [10.4163] _cell_length_c [11.4835] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Er(Tm3Sc)2] _chemical_formula_sum '[Tb6 Er2 Tm12 Sc4]' _cell_volume [709.0045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1669 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Tm Tm3 8 0.2493 0.1677 0.2440 1 Tm Tm4 4 0.2461 0.5000 0.2439 1 Sc Sc5 4 0.0000 0.3333 0.0000 1 ]
ALEX_PBE
agm005590931
Sr2Li3Pb5
data_[Sr8Li12Pb20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.0311] _cell_length_b [29.3949] _cell_length_c [7.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2Li3Pb5] _chemical_formula_sum '[Sr8 Li12 Pb20]' _cell_volume [1120.8153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1702 0.2503 1 Sr Sr1 4 0.0000 0.4856 0.2314 1 Li Li2 4 0.0000 0.0513 0.4265 1 Li Li3 4 0.0000 0.2211 0.7552 1 Li Li4 4 0.0000 0.3944 0.5202 1 Pb Pb5 4 0.0000 0.0491 0.0273 1 Pb Pb6 4 0.0000 0.1228 0.7240 1 Pb Pb7 4 0.0000 0.2871 0.0436 1 Pb Pb8 4 0.0000 0.2901 0.4629 1 Pb Pb9 4 0.0000 0.4006 0.9235 1 ]
ALEX_PBE
agm005576671
Pu3Pd2Pt3
data_[Pu6Pd4Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.2719] _cell_length_b [8.2719] _cell_length_c [5.5992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Pu3Pd2Pt3] _chemical_formula_sum '[Pu6 Pd4 Pt6]' _cell_volume [331.7985] _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 6 0.0000 0.2751 0.7500 1 Pd Pd1 4 0.3333 0.6667 0.0000 1 Pt Pt2 6 0.0000 0.3883 0.2500 1 ]
ALEX_PBE
agm002308068
ThPtPb
data_[Th4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5269] _cell_length_b [4.4930] _cell_length_c [5.7231] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThPtPb] _chemical_formula_sum '[Th4 Pt4 Pb4]' _cell_volume [315.9693] _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 [ Th Th0 4 0.1390 0.0000 0.7995 1 Pt Pt1 4 0.2277 0.0000 0.3038 1 Pb Pb2 4 0.0754 0.5000 0.2825 1 ]
ALEX_PBE
agm006110361
CrH4Rh5
data_[Cr2H8Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1052] _cell_length_b [2.8061] _cell_length_c [5.5921] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6044] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrH4Rh5] _chemical_formula_sum '[Cr2 H8 Rh10]' _cell_volume [184.6237] _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 [ Cr Cr0 2 0.0000 0.5000 0.5000 1 H H1 4 0.0015 0.0000 0.7419 1 H H2 4 0.1725 0.5000 0.6028 1 Rh Rh3 4 0.1612 0.0000 0.3309 1 Rh Rh4 4 0.1638 0.0000 0.8339 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002228108
GdO2
data_[Gd2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2510] _cell_length_b [3.2510] _cell_length_c [7.1345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [GdO2] _chemical_formula_sum '[Gd2 O4]' _cell_volume [75.4033] _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 [ Gd Gd0 2 0.0000 0.0000 0.5000 1 O O1 4 0.0000 0.0000 0.1405 1 ]
ALEX_PBE
agm004947709
K2PaTiS6
data_[K8Pa4Ti4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0571] _cell_length_b [10.0571] _cell_length_c [10.0571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2PaTiS6] _chemical_formula_sum '[K8 Pa4 Ti4 S24]' _cell_volume [1017.2398] _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 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 S S3 24 0.0000 0.0000 0.2596 1 ]
OQMD
1568815
MoPdPt
data_[Mo2Pd2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.7761] _cell_length_b [3.9684] _cell_length_c [8.3192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MoPdPt] _chemical_formula_sum '[Mo2 Pd2 Pt2]' _cell_volume [91.6509] _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 [ Mo Mo0 2 0.0000 0.0000 0.7525 1 Pd Pd1 2 0.0000 0.0000 0.4175 1 Pt Pt2 2 0.0000 0.0000 0.0893 1 ]
ALEX_SCAN
agm003168419
BeAlPt2
data_[Be1Al1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7795] _cell_length_b [3.3409] _cell_length_c [5.5391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BeAlPt2] _chemical_formula_sum '[Be1 Al1 Pt2]' _cell_volume [51.4364] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.5000 0.5000 0.2409 1 ]
ALEX_PBE
agm004453388
TiBi
data_[Ti16Bi16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.8393] _cell_length_b [8.5530] _cell_length_c [11.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [TiBi] _chemical_formula_sum '[Ti16 Bi16]' _cell_volume [757.8239] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 16 0.0589 0.2500 0.2500 1 Bi Bi1 16 0.0000 0.2092 0.5000 1 ]
ALEX_PBE
agm005197146
PmSmNiBr
data_[Pm3Sm3Ni3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0263] _cell_length_b [4.0263] _cell_length_c [23.2075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmSmNiBr] _chemical_formula_sum '[Pm3 Sm3 Ni3 Br3]' _cell_volume [325.8166] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.1680 1 Sm Sm1 3 0.0000 0.0000 0.9620 1 Ni Ni2 3 0.0000 0.0000 0.5654 1 Br Br3 3 0.0000 0.0000 0.3963 1 ]
ALEX_PBE
agm005183384
HoErZnCd
data_[Ho1Er1Zn1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5706] _cell_length_b [3.5706] _cell_length_c [7.5112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HoErZnCd] _chemical_formula_sum '[Ho1 Er1 Zn1 Cd1]' _cell_volume [95.7639] _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 [ Ho Ho0 1 0.5000 0.5000 0.1265 1 Er Er1 1 0.5000 0.5000 0.5873 1 Zn Zn2 1 0.0000 0.0000 0.3592 1 Cd Cd3 1 0.0000 0.0000 0.8550 1 ]
ALEX_PBE
agm005172820
HoSbP2Rh5
data_[Ho1Sb1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0213] _cell_length_b [4.0213] _cell_length_c [10.2207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoSbP2Rh5] _chemical_formula_sum '[Ho1 Sb1 P2 Rh5]' _cell_volume [165.2813] _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 [ Ho Ho0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.2795 1 Rh Rh3 4 0.0000 0.5000 0.1728 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001161743
Pm2SmPa
data_[Pm2Sm1Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4467] _cell_length_b [3.4467] _cell_length_c [10.5360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2SmPa] _chemical_formula_sum '[Pm2 Sm1 Pa1]' _cell_volume [125.1653] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2287 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Pa Pa2 1 0.5000 0.5000 0.0000 1 ]
OQMD
1202381
Hf3Ni3Bi4
data_[Hf12Ni12Bi16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.3168] _cell_length_b [9.3168] _cell_length_c [9.3168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Hf3Ni3Bi4] _chemical_formula_sum '[Hf12 Ni12 Bi16]' _cell_volume [808.7339] _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 12 0.0000 0.2500 0.3750 1 Ni Ni1 12 0.0000 0.2500 0.8750 1 Bi Bi2 16 0.0856 0.0856 0.0856 1 ]
ALEX_PBE
agm002099183
MgSiP
data_[Mg6Si6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2011] _cell_length_b [4.2011] _cell_length_c [25.5041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgSiP] _chemical_formula_sum '[Mg6 Si6 P6]' _cell_volume [389.8278] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.3753 1 Si Si1 6 0.0000 0.0000 0.1823 1 P P2 6 0.0000 0.0000 0.7317 1 ]
ALEX_PBE
agm004348262
YAlBr2
data_[Y2Al2Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5428] _cell_length_b [5.1422] _cell_length_c [13.9548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YAlBr2] _chemical_formula_sum '[Y2 Al2 Br4]' _cell_volume [254.2250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.4859 1 Al Al1 2 0.0000 0.5000 0.1591 1 Br Br2 2 0.0000 0.0000 0.0309 1 Br Br3 2 0.0000 0.5000 0.8241 1 ]
ALEX_SCAN
agm003165161
Y3Mg
data_[Y3Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4853] _cell_length_b [4.8426] _cell_length_c [6.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Y3Mg] _chemical_formula_sum '[Y3 Mg1]' _cell_volume [115.2857] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.5000 0.2471 1 Y Y1 1 0.0000 0.0000 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 ]
OQMD
820672
ZrSiNiRh
data_[Zr4Si4Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1785] _cell_length_b [6.1785] _cell_length_c [6.1785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSiNiRh] _chemical_formula_sum '[Zr4 Si4 Ni4 Rh4]' _cell_volume [235.8535] _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 0.2500 0.2500 0.7500 1 Si Si1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004519581
La2Be4Pt3Rh
data_[La2Be4Pt3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1138] _cell_length_b [4.1138] _cell_length_c [9.6917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Be4Pt3Rh] _chemical_formula_sum '[La2 Be4 Pt3 Rh1]' _cell_volume [164.0150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7463 1 Be Be1 2 0.0000 0.5000 0.3865 1 Be Be2 1 0.0000 0.0000 0.0000 1 Be Be3 1 0.5000 0.5000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1223 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004580529
Rb6Au2Br2O
data_[Rb12Au4Br4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6130] _cell_length_b [13.9686] _cell_length_c [8.4376] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb6Au2Br2O] _chemical_formula_sum '[Rb12 Au4 Br4 O2]' _cell_volume [958.0717] _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 8 0.2049 0.1489 0.7057 1 Rb Rb1 4 0.1876 0.0000 0.2941 1 Au Au2 4 0.0000 0.1834 0.0000 1 Br Br3 4 0.0000 0.3442 0.5000 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001501689
V2CrTeO
data_[V2Cr1Te1O1] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2380] _cell_length_b [5.2380] _cell_length_c [5.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V2CrTeO] _chemical_formula_sum '[V2 Cr1 Te1 O1]' _cell_volume [139.9725] _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 [ V V0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005710241
Ti4Pt5Rh4
data_[Ti8Pt10Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9969] _cell_length_b [9.9969] _cell_length_c [3.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ti4Pt5Rh4] _chemical_formula_sum '[Ti8 Pt10 Rh8]' _cell_volume [393.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1314 0.2408 0.0000 1 Pt Pt1 8 0.0562 0.8083 0.5000 1 Rh Rh2 8 0.0913 0.6179 0.0000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004993987
LaNd2YTh
data_[La2Nd4Y2Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.6944] _cell_length_b [6.5086] _cell_length_c [6.4657] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4495] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LaNd2YTh] _chemical_formula_sum '[La2 Nd4 Y2 Th2]' _cell_volume [361.9154] _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 0.5000 0.0000 0.0000 1 Nd Nd1 4 0.1855 0.3135 0.2989 1 Y Y2 2 0.0000 0.1698 0.7500 1 Th Th3 2 0.5000 0.4523 0.7500 1 ]
ALEX_PBE
agm001622989
CsCaTl2Pd
data_[Cs1Ca1Tl2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5778] _cell_length_b [5.5778] _cell_length_c [5.5092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCaTl2Pd] _chemical_formula_sum '[Cs1 Ca1 Tl2 Pd1]' _cell_volume [171.4019] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003621392
YEr2Au
data_[Y4Er8Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8430] _cell_length_b [11.6781] _cell_length_c [7.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YEr2Au] _chemical_formula_sum '[Y4 Er8 Au4]' _cell_volume [449.3563] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0460 0.7500 1 Er Er1 8 0.0000 0.3546 0.5401 1 Au Au2 4 0.0000 0.2101 0.2500 1 ]
ALEX_SCAN
agm002320051
Th3Sn2
data_[Th6Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3272] _cell_length_b [8.3272] _cell_length_c [4.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Th3Sn2] _chemical_formula_sum '[Th6 Sn4]' _cell_volume [293.3068] _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 [ Th Th0 4 0.1752 0.3248 0.5000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1253 0.6253 0.0000 1 ]
ALEX_PBE
agm002401116
ReAsI3
data_[Re1As1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3455] _cell_length_b [5.3455] _cell_length_c [5.3455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReAsI3] _chemical_formula_sum '[Re1 As1 I3]' _cell_volume [152.7467] _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 As As1 1 0.5000 0.5000 0.5000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005902555
Li(HoPd4)3
data_[Li1Ho3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0905] _cell_length_b [4.0905] _cell_length_c [16.0318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li(HoPd4)3] _chemical_formula_sum '[Li1 Ho3 Pd12]' _cell_volume [268.2527] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.2426 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1144 1 Pd Pd4 4 0.0000 0.5000 0.3711 1 Pd Pd5 2 0.5000 0.5000 0.2416 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003838394
TaCu2Au
data_[Ta2Cu4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9429] _cell_length_b [2.7558] _cell_length_c [5.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8728] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TaCu2Au] _chemical_formula_sum '[Ta2 Cu4 Au2]' _cell_volume [122.7739] _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 0.5000 0.0000 1 Cu Cu1 4 0.2489 0.0000 0.2337 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001750031
LiTcNO2
data_[Li1Tc1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4241] _cell_length_b [3.4241] _cell_length_c [3.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTcNO2] _chemical_formula_sum '[Li1 Tc1 N1 O2]' _cell_volume [42.3232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003180692
La2ZnIr
data_[La4Zn2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4095] _cell_length_b [4.0729] _cell_length_c [10.9133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [La2ZnIr] _chemical_formula_sum '[La4 Zn2 Ir2]' _cell_volume [195.9937] _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 0.1100 1 La La1 2 0.5000 0.0000 0.3862 1 Zn Zn2 2 0.0000 0.0000 0.8154 1 Ir Ir3 2 0.5000 0.0000 0.6795 1 ]
ALEX_PBE
agm005143234
Tb2HoMg5Sc2
data_[Tb4Ho2Mg10Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.3067] _cell_length_b [10.3067] _cell_length_c [4.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2HoMg5Sc2] _chemical_formula_sum '[Tb4 Ho2 Mg10 Sc4]' _cell_volume [527.3110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1785 0.3215 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Mg Mg2 8 0.0695 0.7969 0.5000 1 Mg Mg3 2 0.0000 0.5000 0.5000 1 Sc Sc4 4 0.1163 0.6163 0.0000 1 ]
ALEX_PBE
agm005535464
Li5Pt3
data_[Li15Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5268] _cell_length_b [5.5268] _cell_length_c [12.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5Pt3] _chemical_formula_sum '[Li15 Pt9]' _cell_volume [335.7466] _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 [ Li Li0 9 0.0000 0.5000 0.5000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Li Li2 3 0.0000 0.0000 0.0000 1 Pt Pt3 9 0.0000 0.5000 -0.0000 1 ]
ALEX_PBE
agm006102824
LiTh5Se8
data_[Li2Th10Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.7327] _cell_length_b [8.7327] _cell_length_c [9.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiTh5Se8] _chemical_formula_sum '[Li2 Th10 Se16]' _cell_volume [692.5947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2500 1 Th Th1 8 0.1157 0.2459 0.8847 1 Th Th2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.0723 0.1871 0.2125 1 Se Se4 8 0.0822 0.3215 0.5618 1 ]
ALEX_PBE
agm002576198
RbLaPt3
data_[Rb1La1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1436] _cell_length_b [5.1436] _cell_length_c [5.1436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbLaPt3] _chemical_formula_sum '[Rb1 La1 Pt3]' _cell_volume [136.0819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 La La1 1 0.5000 0.5000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001533377
MgTaCdGe2
data_[Mg1Ta1Cd1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8017] _cell_length_b [4.8017] _cell_length_c [5.1414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTaCdGe2] _chemical_formula_sum '[Mg1 Ta1 Cd1 Ge2]' _cell_volume [118.5417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003539972
PmDy2Sc9
data_[Pm3Dy6Sc27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.4045] _cell_length_b [6.4045] _cell_length_c [28.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmDy2Sc9] _chemical_formula_sum '[Pm3 Dy6 Sc27]' _cell_volume [1007.0410] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1362 1 Sc Sc2 18 0.0134 0.5067 0.9117 1 Sc Sc3 6 0.0000 0.0000 0.3348 1 Sc Sc4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003555346
Th3NbGe4
data_[Th6Nb2Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9071] _cell_length_b [5.9071] _cell_length_c [11.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th3NbGe4] _chemical_formula_sum '[Th6 Nb2 Ge8]' _cell_volume [409.2891] _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 [ Th Th0 4 0.0000 0.5000 0.2500 1 Th Th1 2 0.0000 0.0000 0.5000 1 Nb Nb2 2 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.0000 0.2338 1 Ge Ge4 4 0.0000 0.5000 0.0000 1 ]
OQMD
420828
MnVGe2
data_[Mn4V4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9864] _cell_length_b [5.9864] _cell_length_c [5.9864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnVGe2] _chemical_formula_sum '[Mn4 V4 Ge8]' _cell_volume [214.5386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002853820
Mg2InRu
data_[Mg8In4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0158] _cell_length_b [4.0158] _cell_length_c [19.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2InRu] _chemical_formula_sum '[Mg8 In4 Ru4]' _cell_volume [317.5543] _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 8 0.2294 0.2500 0.6250 1 In In1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005143565
Pr2Mg2InPd5
data_[Pr4Mg4In2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.5124] _cell_length_b [10.5124] _cell_length_c [3.6220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2Mg2InPd5] _chemical_formula_sum '[Pr4 Mg4 In2 Pd10]' _cell_volume [400.2656] _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 0.1763 0.3237 0.0000 1 Mg Mg1 4 0.1232 0.6232 0.0000 1 In In2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0546 0.7986 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005165699
Pr5NdErTm2
data_[Pr20Nd4Er4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6593] _cell_length_b [20.5525] _cell_length_c [10.8306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pr5NdErTm2] _chemical_formula_sum '[Pr20 Nd4 Er4 Tm8]' _cell_volume [1259.7395] _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 [ Pr Pr0 4 0.0000 0.0176 0.2445 1 Pr Pr1 4 0.0000 0.1125 0.5233 1 Pr Pr2 4 0.0000 0.2050 0.2029 1 Pr Pr3 4 0.0000 0.2191 0.8101 1 Pr Pr4 4 0.0000 0.4852 0.5194 1 Nd Nd5 4 0.0000 0.2994 0.5097 1 Er Er6 4 0.0000 0.0915 0.9630 1 Tm Tm7 4 0.0000 0.3847 0.8091 1 Tm Tm8 4 0.0000 0.3898 0.2420 1 ]
ALEX_PBE
agm002614877
TiGe3Os
data_[Ti1Ge3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7783] _cell_length_b [4.7783] _cell_length_c [4.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiGe3Os] _chemical_formula_sum '[Ti1 Ge3 Os1]' _cell_volume [109.0984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Ge Ge1 3 0.0000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005850922
Ce(PbSe2)2
data_[Ce2Pb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.6318] _cell_length_b [13.3837] _cell_length_c [4.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ce(PbSe2)2] _chemical_formula_sum '[Ce2 Pb4 Se8]' _cell_volume [439.4216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.1248 0.6669 0.5000 1 Se Se2 4 0.1181 0.2029 0.0000 1 Se Se3 4 0.2433 0.9602 0.5000 1 ]
ALEX_PBE
agm003777556
KIr2Pt
data_[K2Ir4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7569] _cell_length_b [8.9086] _cell_length_c [2.6613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KIr2Pt] _chemical_formula_sum '[K2 Ir4 Pt2]' _cell_volume [136.4887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001300125
AcZnPdPt
data_[Ac4Zn4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0291] _cell_length_b [7.0291] _cell_length_c [7.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcZnPdPt] _chemical_formula_sum '[Ac4 Zn4 Pd4 Pt4]' _cell_volume [347.2989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002502280
KCrIn3
data_[K1Cr1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1899] _cell_length_b [5.1899] _cell_length_c [5.1899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCrIn3] _chemical_formula_sum '[K1 Cr1 In3]' _cell_volume [139.7907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 In In2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005770499
ErTmTl6
data_[Er1Tm1Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7502] _cell_length_b [4.7502] _cell_length_c [9.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTmTl6] _chemical_formula_sum '[Er1 Tm1 Tl6]' _cell_volume [214.4618] _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 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.5000 0.2494 1 Tl Tl3 1 0.5000 0.5000 0.0000 1 Tl Tl4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003388116
Sm(DySn)2
data_[Sm3Dy6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2347] _cell_length_b [5.2347] _cell_length_c [17.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm(DySn)2] _chemical_formula_sum '[Sm3 Dy6 Sn6]' _cell_volume [420.2429] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Dy Dy1 6 0.0000 0.0000 0.2914 1 Sn Sn2 6 0.0000 0.0000 0.0898 1 ]
ALEX_PBE
agm005195216
LiPuTlIn
data_[Li1Pu1Tl1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3558] _cell_length_b [3.3558] _cell_length_c [8.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiPuTlIn] _chemical_formula_sum '[Li1 Pu1 Tl1 In1]' _cell_volume [92.2602] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5701 1 Pu Pu1 1 0.0000 0.0000 0.0737 1 Tl Tl2 1 0.5000 0.5000 0.7826 1 In In3 1 0.5000 0.5000 0.3583 1 ]
ALEX_PBE
agm004336755
Mg2OsW
data_[Mg4Os2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1482] _cell_length_b [4.4212] _cell_length_c [9.3444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2OsW] _chemical_formula_sum '[Mg4 Os2 W2]' _cell_volume [130.0601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2615 1 Os Os1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1134329
Tl2BiRu
data_[Tl8Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2397] _cell_length_b [7.2397] _cell_length_c [7.2397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2BiRu] _chemical_formula_sum '[Tl8 Bi4 Ru4]' _cell_volume [379.4522] _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 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005144912
Pm2CdAuO5
data_[Pm4Cd2Au2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8591] _cell_length_b [6.8591] _cell_length_c [5.8819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pm2CdAuO5] _chemical_formula_sum '[Pm4 Cd2 Au2 O10]' _cell_volume [276.7221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1769 0.6769 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1330 0.3670 0.2634 1 O O4 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1105818
Nb5Ge3B
data_[Nb10Ge6B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.7800] _cell_length_b [7.7800] _cell_length_c [5.3718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Nb5Ge3B] _chemical_formula_sum '[Nb10 Ge6 B2]' _cell_volume [281.5856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.2436 0.2500 1 Nb Nb1 4 0.3333 0.6667 0.0000 1 Ge Ge2 6 0.0000 0.4006 0.7500 1 B B3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005943292
Cs5SbF2
data_[Cs20Sb4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.1143] _cell_length_b [13.7318] _cell_length_c [17.4603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs5SbF2] _chemical_formula_sum '[Cs20 Sb4 F8]' _cell_volume [1465.9872] _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 0.0000 0.0171 0.1269 1 Cs Cs1 8 0.0000 0.3404 0.0376 1 Cs Cs2 4 0.0000 0.2583 0.7500 1 Sb Sb3 4 0.0000 0.4295 0.2500 1 F F4 8 0.0000 0.1424 0.5123 1 ]
ALEX_PBE
agm004840805
NaLa(ThBi2)2
data_[Na1La1Th2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.0140] _cell_length_b [4.6488] _cell_length_c [8.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0036] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaLa(ThBi2)2] _chemical_formula_sum '[Na1 La1 Th2 Bi4]' _cell_volume [285.6876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.5000 1 Th Th2 1 0.0000 0.5000 0.0000 1 Th Th3 1 0.5000 0.0000 0.0000 1 Bi Bi4 2 0.2467 0.0000 0.2398 1 Bi Bi5 2 0.2542 0.5000 0.7554 1 ]
ALEX_PBE
agm001543089
CaInAgHg2
data_[Ca1In1Ag1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4596] _cell_length_b [5.4596] _cell_length_c [5.2593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaInAgHg2] _chemical_formula_sum '[Ca1 In1 Ag1 Hg2]' _cell_volume [156.7657] _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 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002439628
CaHg3Au
data_[Ca1Hg3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3357] _cell_length_b [5.3357] _cell_length_c [5.3357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaHg3Au] _chemical_formula_sum '[Ca1 Hg3 Au1]' _cell_volume [151.9097] _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 Hg Hg1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]