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8.78k
ALEX_PBE
agm003454708
Tm(HfSc2)2
data_[Tm4Hf8Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4810] _cell_length_b [10.2622] _cell_length_c [15.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm(HfSc2)2] _chemical_formula_sum '[Tm4 Hf8 Sc16]' _cell_volume [693.8051] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.4318 0.2500 1 Hf Hf1 8 0.0000 0.2031 0.5596 1 Sc Sc2 8 0.0000 0.1043 0.1311 1 Sc Sc3 4 0.0000 0.2677 0.7500 1 Sc Sc4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004005669
YMnMo2
data_[Y2Mn2Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1515] _cell_length_b [4.6103] _cell_length_c [9.3677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YMnMo2] _chemical_formula_sum '[Y2 Mn2 Mo4]' _cell_volume [136.1039] _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 0.5000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.2721 1 ]
OQMD
520045
NaNp2Te
data_[Na4Np8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5114] _cell_length_b [7.5114] _cell_length_c [7.5114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaNp2Te] _chemical_formula_sum '[Na4 Np8 Te4]' _cell_volume [423.7996] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Np Np1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003637727
La2PdBr
data_[La6Pd3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2823] _cell_length_b [4.2823] _cell_length_c [23.5804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2PdBr] _chemical_formula_sum '[La6 Pd3 Br3]' _cell_volume [374.4789] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2346 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 Br Br2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004760543
Sr3AcSb2N
data_[Sr6Ac2Sb4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1428] _cell_length_b [5.1517] _cell_length_c [17.2703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3AcSb2N] _chemical_formula_sum '[Sr6 Ac2 Sb4 N2]' _cell_volume [457.5678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1665 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Ac Ac2 2 0.0000 0.5000 0.5000 1 Sb Sb3 4 0.0000 0.0000 0.3617 1 N N4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005586584
K11Rb17Sr
data_[K22Rb34Sr2] 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 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.8813] _cell_length_b [24.0378] _cell_length_c [14.4893] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K11Rb17Sr] _chemical_formula_sum '[K22 Rb34 Sr2]' _cell_volume [4800.6255] _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 4 0.0018 0.1847 0.1868 1 Rb Rb1 4 0.0597 0.3429 0.4022 1 Rb Rb2 4 0.1577 0.1592 0.5938 1 Rb Rb3 4 0.1812 0.1740 0.0023 1 K K4 4 0.2231 0.4091 0.9995 1 K K5 4 0.2771 0.0925 0.3709 1 Rb Rb6 4 0.2956 0.2962 0.3151 1 K K7 4 0.3149 0.3143 0.8125 1 K K8 4 0.4063 0.4067 0.6292 1 Rb Rb9 4 0.4546 0.1368 0.0026 1 Rb Rb10 4 0.4826 0.2036 0.6877 1 Rb Rb11 2 0.0062 0.0000 0.0032 1 Rb Rb12 2 0.1388 0.5000 0.6341 1 Rb Rb13 2 0.1826 0.5000 0.2778 1 K K14 2 0.1850 0.0000 0.8129 1 Rb Rb15 2 0.4085 0.0000 0.7252 1 Rb Rb16 2 0.4995 0.5000 0.3578 1 Sr Sr17 2 0.3703 0.0000 0.1836 1 ]
ALEX_PBE
agm005027429
LaTbSmTm3
data_[La4Tb4Sm4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8240] _cell_length_b [11.4827] _cell_length_c [11.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaTbSmTm3] _chemical_formula_sum '[La4 Tb4 Sm4 Tm12]' _cell_volume [779.3179] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0066 0.7500 1 Tb Tb1 4 0.0000 0.3244 0.7500 1 Sm Sm2 4 0.0000 0.5000 0.0000 1 Tm Tm3 8 0.0000 0.1749 0.0052 1 Tm Tm4 4 0.0000 0.3310 0.2500 1 ]
ALEX_PBE
agm004771240
TbHo4Er2Mg
data_[Tb1Ho4Er2Mg1] 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 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9295] _cell_length_b [4.9295] _cell_length_c [9.9023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHo4Er2Mg] _chemical_formula_sum '[Tb1 Ho4 Er2 Mg1]' _cell_volume [240.6243] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.5000 0.2476 1 Er Er2 1 0.0000 0.0000 0.0000 1 Er Er3 1 0.5000 0.5000 0.5000 1 Mg Mg4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005180848
PaSbHPd
data_[Pa1Sb1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4714] _cell_length_b [4.4714] _cell_length_c [4.1688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PaSbHPd] _chemical_formula_sum '[Pa1 Sb1 H1 Pd1]' _cell_volume [72.1833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.3333 0.6667 0.3359 1 Sb Sb1 1 0.6667 0.3333 0.8746 1 H H2 1 0.0000 0.0000 0.3055 1 Pd Pd3 1 0.0000 0.0000 0.7231 1 ]
ALEX_PBE
agm005558302
Pm2Nd2Cd3
data_[Pm6Nd6Cd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3897] _cell_length_b [5.3897] _cell_length_c [25.6984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Nd2Cd3] _chemical_formula_sum '[Pm6 Nd6 Cd9]' _cell_volume [646.5067] _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 6 0.0000 0.0000 0.1294 1 Nd Nd1 6 0.0000 0.0000 0.3829 1 Cd Cd2 6 0.0000 0.0000 0.2545 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003794722
ReAs2P
data_[Re2As4P2] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9023] _cell_length_b [3.0549] _cell_length_c [4.0064] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReAs2P] _chemical_formula_sum '[Re2 As4 P2]' _cell_volume [142.0601] _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 [ Re Re0 2 0.0000 0.0000 0.5000 1 As As1 4 0.1795 0.5000 0.7122 1 P P2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004588980
CsMn2Ag2Cl7
data_[Cs2Mn4Ag4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5631] _cell_length_b [22.5972] _cell_length_c [6.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsMn2Ag2Cl7] _chemical_formula_sum '[Cs2 Mn4 Ag4 Cl14]' _cell_volume [664.8300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.9614 1 Mn Mn1 4 0.0000 0.1127 0.9435 1 Ag Ag2 4 0.0000 0.2214 0.4208 1 Cl Cl3 4 0.0000 0.1155 0.5764 1 Cl Cl4 4 0.0000 0.2257 0.0042 1 Cl Cl5 4 0.0000 0.3856 0.5876 1 Cl Cl6 2 0.0000 0.0000 0.9740 1 ]
ALEX_PBE
agm005117252
NaGaBi2
data_[Na3Ga3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8652] _cell_length_b [3.8652] _cell_length_c [27.1538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaGaBi2] _chemical_formula_sum '[Na3 Ga3 Bi6]' _cell_volume [351.3125] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4999 1 Ga Ga1 3 0.0000 0.0000 0.6667 1 Bi Bi2 3 0.0000 0.0000 0.0711 1 Bi Bi3 3 0.0000 0.0000 0.2623 1 ]
ALEX_PBE
agm004827241
Th4CS2N
data_[Th4C1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5940] _cell_length_b [3.8170] _cell_length_c [6.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4CS2N] _chemical_formula_sum '[Th4 C1 S2 N1]' _cell_volume [166.7772] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2375 0.0000 0.7143 1 Th Th1 2 0.2602 0.5000 0.2857 1 C C2 1 0.5000 0.0000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 S S4 1 0.5000 0.5000 0.0000 1 N N5 1 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-614715
MnSe2
data_[Mn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.1303] _cell_length_b [4.2838] _cell_length_c [4.3865] _cell_angle_alpha [84.6322] _cell_angle_beta [74.7381] _cell_angle_gamma [70.1967] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MnSe2] _chemical_formula_sum '[Mn1 Se2]' _cell_volume [53.3899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.9023 0.0514 0.0334 1 Se Se1 1 0.2313 0.4665 0.9501 1 Se Se2 1 0.2707 0.9665 0.4458 1 ]
ALEX_PBE
agm005163846
In5Hg2BiPb
data_[In20Hg8Bi4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7554] _cell_length_b [7.7554] _cell_length_c [17.8065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [In5Hg2BiPb] _chemical_formula_sum '[In20 Hg8 Bi4 Pb4]' _cell_volume [1071.0012] _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 16 0.2334 0.2666 0.3566 1 In In1 4 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.1291 0.3709 0.0000 1 Bi Bi3 4 0.0000 0.5000 0.2500 1 Pb Pb4 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002000047
Ba2TlSn
data_[Ba6Tl3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1224] _cell_length_b [4.1224] _cell_length_c [37.1036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2TlSn] _chemical_formula_sum '[Ba6 Tl3 Sn3]' _cell_volume [546.0553] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.0944 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-652269
NbH5
data_[Nb2H10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [4.3082] _cell_length_b [4.3082] _cell_length_c [3.2107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [NbH5] _chemical_formula_sum '[Nb2 H10]' _cell_volume [59.5912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.0000 1 H H1 8 0.1115 0.3022 0.5000 1 H H2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004583677
Rb2U2SnSe6
data_[Rb4U4Sn2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3729] _cell_length_b [12.8513] _cell_length_c [8.4080] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2U2SnSe6] _chemical_formula_sum '[Rb4 U4 Sn2 Se12]' _cell_volume [766.1190] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1602 0.5000 1 U U1 4 0.0000 0.3341 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2346 0.1766 0.1903 1 Se Se4 4 0.2074 0.5000 0.1921 1 ]
ALEX_PBE
agm006013320
La3Sm8Ho
data_[La6Sm16Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8815] _cell_length_b [8.8815] _cell_length_c [11.4872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [La3Sm8Ho] _chemical_formula_sum '[La6 Sm16 Ho2]' _cell_volume [906.1313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 La La1 2 0.0000 0.0000 0.5000 1 Sm Sm2 8 0.1224 0.1224 0.7522 1 Sm Sm3 8 0.2474 0.7526 0.9934 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004385945
CdReHg2
data_[Cd1Re1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9004] _cell_length_b [5.0563] _cell_length_c [5.4053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CdReHg2] _chemical_formula_sum '[Cd1 Re1 Hg2]' _cell_volume [79.2674] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.5000 0.5000 1 Re Re1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.2494 0.0000 0.2397 1 ]
MP
mp-754684
Ba4IrO6
data_[Ba24Ir6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.3864] _cell_length_b [10.3864] _cell_length_c [12.7927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ba4IrO6] _chemical_formula_sum '[Ba24 Ir6 O36]' _cell_volume [1195.1397] _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 [ Ba Ba0 18 0.0000 0.3701 0.7500 1 Ba Ba1 6 0.0000 0.0000 0.2500 1 Ir Ir2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0239 0.8469 0.4064 1 ]
ALEX_PBE
agm006098085
Tl3CdH4
data_[Tl6Cd2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7332] _cell_length_b [6.0757] _cell_length_c [12.6855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl3CdH4] _chemical_formula_sum '[Tl6 Cd2 H8]' _cell_volume [287.7257] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.2388 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.5000 1 H H3 8 0.0000 0.2745 0.3934 1 ]
ALEX_PBE
agm006187529
HfU4
data_[Hf1U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2803] _cell_length_b [5.2803] _cell_length_c [5.2803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfU4] _chemical_formula_sum '[Hf1 U4]' _cell_volume [147.2205] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 U U1 3 0.0000 0.0000 0.5000 1 U U2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005039031
La3SnPCl
data_[La6Sn2P2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5216] _cell_length_b [4.3493] _cell_length_c [11.4643] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La3SnPCl] _chemical_formula_sum '[La6 Sn2 P2 Cl2]' _cell_volume [367.2021] _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 0.0434 0.2500 0.1521 1 La La1 2 0.2314 0.7500 0.4998 1 La La2 2 0.4569 0.7500 0.8548 1 Sn Sn3 2 0.1541 0.2500 0.6919 1 P P4 2 0.2664 0.7500 0.0616 1 Cl Cl5 2 0.3725 0.2500 0.3645 1 ]
ALEX_SCAN
agm004308658
Cr3Mo
data_[Cr3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6840] _cell_length_b [3.6840] _cell_length_c [3.6840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3Mo] _chemical_formula_sum '[Cr3 Mo1]' _cell_volume [49.9975] _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 [ Cr Cr0 3 0.0000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003545973
Ac3CePb3
data_[Ac12Ce4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1444] _cell_length_b [11.2970] _cell_length_c [10.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5386] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3CePb3] _chemical_formula_sum '[Ac12 Ce4 Pb12]' _cell_volume [1050.2561] _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 0.1851 0.0000 1 Ac Ac1 4 0.0000 0.2466 0.5000 1 Ac Ac2 4 0.0720 0.5000 0.8036 1 Ce Ce3 4 0.2467 0.0000 0.5356 1 Pb Pb4 8 0.2430 0.2779 0.2450 1 Pb Pb5 4 0.0406 0.0000 0.2684 1 ]
ALEX_PBE
agm003291632
Tb8Y3
data_[Tb24Y9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5897] _cell_length_b [9.5897] _cell_length_c [13.7169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb8Y3] _chemical_formula_sum '[Tb24 Y9]' _cell_volume [1092.4440] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0396 0.2301 0.1129 1 Tb Tb1 6 0.0000 0.0000 0.3881 1 Y Y2 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004205321
Sr2AlCl
data_[Sr4Al2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9142] _cell_length_b [4.0870] _cell_length_c [16.9439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2AlCl] _chemical_formula_sum '[Sr4 Al2 Cl2]' _cell_volume [271.0569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0465 1 Sr Sr1 2 0.0000 0.5000 0.2992 1 Al Al2 2 0.0000 0.0000 0.4471 1 Cl Cl3 2 0.0000 0.5000 0.7072 1 ]
ALEX_PBE
agm003699261
Pm(Nd4Hg3)2
data_[Pm3Nd24Hg18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2004] _cell_length_b [9.2004] _cell_length_c [19.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm(Nd4Hg3)2] _chemical_formula_sum '[Pm3 Nd24 Hg18]' _cell_volume [1432.5622] _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 Nd Nd1 18 0.0008 0.6654 0.8849 1 Nd Nd2 6 0.0000 0.0000 0.3338 1 Hg Hg3 18 0.0001 0.3312 0.9463 1 ]
ALEX_PBE
agm001624361
Rb2CdHgPt
data_[Rb2Cd1Hg1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4695] _cell_length_b [6.4695] _cell_length_c [5.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2CdHgPt] _chemical_formula_sum '[Rb2 Cd1 Hg1 Pt1]' _cell_volume [219.0569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003420960
Pm3SmSi2
data_[Pm12Sm4Si8] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4096] _cell_length_b [4.4232] _cell_length_c [9.3839] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3SmSi2] _chemical_formula_sum '[Pm12 Sm4 Si8]' _cell_volume [653.0650] _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 0.0453 0.0000 0.6975 1 Pm Pm1 4 0.1536 0.5000 0.4744 1 Pm Pm2 4 0.1899 0.5000 0.8855 1 Sm Sm3 4 0.1152 0.0000 0.1297 1 Si Si4 4 0.0070 0.5000 0.8749 1 Si Si5 4 0.2381 0.0000 0.7174 1 ]
ALEX_PBE
agm005131979
Mn2AlNi2Pt5
data_[Mn4Al2Ni4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8559] _cell_length_b [8.8559] _cell_length_c [3.8719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2AlNi2Pt5] _chemical_formula_sum '[Mn4 Al2 Ni4 Pt10]' _cell_volume [303.6607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1681 0.3319 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1273 0.6273 0.0000 1 Pt Pt3 8 0.0808 0.8026 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
MP
mp-1491
VB2
data_[V1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.9982] _cell_length_b [2.9982] _cell_length_c [3.0298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [VB2] _chemical_formula_sum '[V1 B2]' _cell_volume [23.5867] _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 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm005173901
Na2NpUS5
data_[Na2Np1U1S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9491] _cell_length_b [4.9491] _cell_length_c [10.4448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2NpUS5] _chemical_formula_sum '[Na2 Np1 U1 S5]' _cell_volume [255.8290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.5000 0.2729 1 Np Np1 1 0.0000 0.0000 0.0000 1 U U2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.0000 0.2490 1 S S4 2 0.0000 0.5000 0.5000 1 S S5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002528543
LaMnW3
data_[La1Mn1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7468] _cell_length_b [4.7468] _cell_length_c [4.7468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaMnW3] _chemical_formula_sum '[La1 Mn1 W3]' _cell_volume [106.9574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006184210
Ac4Te
data_[Ac4Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3078] _cell_length_b [6.3078] _cell_length_c [6.3078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ac4Te] _chemical_formula_sum '[Ac4 Te1]' _cell_volume [250.9814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.5000 0.5000 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005052859
RbHgAsSe4
data_[Rb2Hg2As2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6133] _cell_length_b [7.4551] _cell_length_c [9.6083] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbHgAsSe4] _chemical_formula_sum '[Rb2 Hg2 As2 Se8]' _cell_volume [458.6350] _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 0.2341 0.2500 0.5586 1 Hg Hg1 2 0.2026 0.2500 0.0268 1 As As2 2 0.1960 0.7500 0.8058 1 Se Se3 4 0.0422 0.0077 0.2028 1 Se Se4 2 0.3261 0.7500 0.6059 1 Se Se5 2 0.4362 0.7500 0.0370 1 ]
ALEX_PBE
agm002965348
Ca2Hf2Re
data_[Ca4Hf4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8750] _cell_length_b [6.8750] _cell_length_c [5.7308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2Hf2Re] _chemical_formula_sum '[Ca4 Hf4 Re2]' _cell_volume [270.8690] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1786 0.6786 0.5000 1 Hf Hf1 4 0.1611 0.3389 0.0000 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004792343
Y4AlZn2Ag
data_[Y12Al3Zn6Ag3] 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 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0982] _cell_length_b [5.0982] _cell_length_c [25.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4AlZn2Ag] _chemical_formula_sum '[Y12 Al3 Zn6 Ag3]' _cell_volume [563.9983] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1243 1 Y Y1 6 0.0000 0.0000 0.3744 1 Al Al2 3 0.0000 0.0000 0.0000 1 Zn Zn3 6 0.0000 0.0000 0.2513 1 Ag Ag4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
777334
ScTaTlCr
data_[Sc4Ta4Tl4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6533] _cell_length_b [6.6533] _cell_length_c [6.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTaTlCr] _chemical_formula_sum '[Sc4 Ta4 Tl4 Cr4]' _cell_volume [294.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Cr Cr3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1626746
Na2NdHoO4
data_[Na4Nd2Ho2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6475] _cell_length_b [4.6475] _cell_length_c [10.4767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Na2NdHoO4] _chemical_formula_sum '[Na4 Nd2 Ho2 O8]' _cell_volume [226.2862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.7500 1 Nd Nd2 2 0.0000 0.5000 0.2500 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.0000 0.2147 1 O O5 4 0.0000 0.5000 0.0195 1 ]
ALEX_SCAN
agm001743171
InRhO2F
data_[In1Rh1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 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 [4.1354] _cell_length_b [4.1354] _cell_length_c [4.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InRhO2F] _chemical_formula_sum '[In1 Rh1 O2 F1]' _cell_volume [69.4909] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004640000
Ba6CuAs2I3
data_[Ba12Cu2As4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3776] _cell_length_b [14.4879] _cell_length_c [8.8963] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6CuAs2I3] _chemical_formula_sum '[Ba12 Cu2 As4 I6]' _cell_volume [1024.2491] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2385 0.1694 0.2074 1 Ba Ba1 4 0.2292 0.5000 0.2092 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 As As3 4 0.0000 0.3335 0.0000 1 I I4 4 0.0000 0.1687 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001000496
PuGeS
data_[Pu4Ge4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1066] _cell_length_b [3.9090] _cell_length_c [9.1800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PuGeS] _chemical_formula_sum '[Pu4 Ge4 S4]' _cell_volume [255.0221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.1813 0.2500 0.3436 1 Ge Ge1 4 0.1018 0.2500 0.0146 1 S S2 4 0.1021 0.2500 0.6679 1 ]
ALEX_PBE
agm002446225
ScGeCl3
data_[Sc1Ge1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0562] _cell_length_b [5.0562] _cell_length_c [5.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScGeCl3] _chemical_formula_sum '[Sc1 Ge1 Cl3]' _cell_volume [129.2603] _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 Ge Ge1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005166476
Pm5SmHoTm2
data_[Pm20Sm4Ho4Tm8] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6279] _cell_length_b [20.2649] _cell_length_c [10.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm5SmHoTm2] _chemical_formula_sum '[Pm20 Sm4 Ho4 Tm8]' _cell_volume [1219.5409] _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 0.0164 0.0215 1 Pm Pm1 4 0.0000 0.2812 0.3092 1 Pm Pm2 4 0.0000 0.2976 0.7049 1 Pm Pm3 4 0.0000 0.3901 0.0242 1 Pm Pm4 4 0.0000 0.4801 0.7420 1 Sm Sm5 4 0.0000 0.2003 0.0101 1 Ho Ho6 4 0.0000 0.4108 0.4579 1 Tm Tm7 4 0.0000 0.1104 0.7392 1 Tm Tm8 4 0.0000 0.1155 0.3150 1 ]
ALEX_PBE
agm005024372
NdDy3YTh
data_[Nd2Dy6Y2Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9682] _cell_length_b [5.0779] _cell_length_c [10.1605] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NdDy3YTh] _chemical_formula_sum '[Nd2 Dy6 Y2 Th2]' _cell_volume [389.6259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0003 0.2500 0.1293 1 Dy Dy1 2 0.3256 0.2500 0.4578 1 Y Y2 2 0.3286 0.7500 0.7061 1 Dy Dy3 2 0.3323 0.7500 0.2101 1 Dy Dy4 2 0.3340 0.2500 0.9565 1 Th Th5 2 0.0002 0.7500 0.3785 1 ]
OQMD
691810
LiIrO3
data_[Li4Ir4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0860] _cell_length_b [8.6658] _cell_length_c [4.9680] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiIrO3] _chemical_formula_sum '[Li4 Ir4 O12]' _cell_volume [209.6538] _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 0.3476 0.5000 1 Ir Ir1 4 0.0000 0.1519 0.0000 1 O O2 8 0.2343 0.3143 0.2219 1 O O3 4 0.2337 0.0000 0.2610 1 ]
ALEX_PBE
agm005939632
Th2InCl8
data_[Th4In2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7162] _cell_length_b [12.8200] _cell_length_c [5.5491] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4749] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th2InCl8] _chemical_formula_sum '[Th4 In2 Cl16]' _cell_volume [609.7379] _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 0.3213 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1909 0.1364 0.5777 1 Cl Cl3 4 0.0000 0.2580 0.0000 1 Cl Cl4 4 0.1083 0.5000 0.7860 1 ]
ALEX_PBE
agm002982027
In(HgH)2
data_[In2Hg4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9742] _cell_length_b [6.9742] _cell_length_c [3.9121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [In(HgH)2] _chemical_formula_sum '[In2 Hg4 H4]' _cell_volume [190.2851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1566 0.6566 0.5000 1 H H2 4 0.1572 0.6572 0.0000 1 ]
ALEX_PBE
agm001349230
ThZrZnAg
data_[Th4Zr4Zn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1487] _cell_length_b [7.1487] _cell_length_c [7.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThZrZnAg] _chemical_formula_sum '[Th4 Zr4 Zn4 Ag4]' _cell_volume [365.3222] _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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005196087
PmPrTmAl
data_[Pm1Pr1Tm1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5474] _cell_length_b [3.5474] _cell_length_c [9.2687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PmPrTmAl] _chemical_formula_sum '[Pm1 Pr1 Tm1 Al1]' _cell_volume [116.6356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.7785 1 Pr Pr1 1 0.5000 0.5000 0.0821 1 Tm Tm2 1 0.0000 0.0000 0.3626 1 Al Al3 1 0.5000 0.5000 0.5616 1 ]
ALEX_PBE
agm003308884
Rb2H2S3
data_[Rb2H2S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2363] _cell_length_b [4.7989] _cell_length_c [7.2748] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Rb2H2S3] _chemical_formula_sum '[Rb2 H2 S3]' _cell_volume [181.5244] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2052 0.5000 0.7477 1 H H1 2 0.4073 0.0000 0.2133 1 S S2 2 0.3190 0.0000 0.4199 1 S S3 1 0.5000 0.0000 0.0000 1 ]
OQMD
1385307
Cs2GeO3
data_[Cs4Ge2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3747] _cell_length_b [6.7939] _cell_length_c [7.6045] _cell_angle_alpha [85.6915] _cell_angle_beta [66.0863] _cell_angle_gamma [62.7616] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs2GeO3] _chemical_formula_sum '[Cs4 Ge2 O6]' _cell_volume [265.2004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1033 0.0789 0.7024 1 Cs Cs1 2 0.2743 0.2865 0.1610 1 Ge Ge2 2 0.4337 0.4442 0.6819 1 O O3 2 0.2490 0.6493 0.8814 1 O O4 2 0.2866 0.5193 0.5012 1 O O5 2 0.4691 0.8330 0.2802 1 ]
ALEX_PBE
agm003786446
KBaAu2
data_[K2Ba2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4073] _cell_length_b [4.9411] _cell_length_c [11.8970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KBaAu2] _chemical_formula_sum '[K2 Ba2 Au4]' _cell_volume [259.0815] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2624 1 Ba Ba1 2 0.0000 0.0000 0.4866 1 Au Au2 2 0.0000 0.0000 0.0440 1 Au Au3 2 0.0000 0.5000 0.7070 1 ]
ALEX_PBE
agm002625099
YOs3W
data_[Y1Os3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7088] _cell_length_b [4.7088] _cell_length_c [4.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YOs3W] _chemical_formula_sum '[Y1 Os3 W1]' _cell_volume [104.4094] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Os Os1 3 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001477784
MgNiH2Cl
data_[Mg1Ni1H2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5293] _cell_length_b [3.5293] _cell_length_c [5.6530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgNiH2Cl] _chemical_formula_sum '[Mg1 Ni1 H2 Cl1]' _cell_volume [70.4134] _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 Ni Ni1 1 0.5000 0.5000 0.5000 1 H H2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005087989
NaHfInF6
data_[Na2Hf2In2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.9689] _cell_length_b [5.9689] _cell_length_c [11.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaHfInF6] _chemical_formula_sum '[Na2 Hf2 In2 F12]' _cell_volume [340.9146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2500 1 Hf Hf1 2 0.3333 0.6667 0.7500 1 In In2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0418 0.3990 0.6484 1 ]
ALEX_PBE
agm001620471
HfTi2ZnO
data_[Hf1Ti2Zn1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0854] _cell_length_b [4.0854] _cell_length_c [4.4430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTi2ZnO] _chemical_formula_sum '[Hf1 Ti2 Zn1 O1]' _cell_volume [74.1558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005135315
Dy2TmPa2Ru5
data_[Dy4Tm2Pa4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.6068] _cell_length_b [10.6068] _cell_length_c [3.6524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2TmPa2Ru5] _chemical_formula_sum '[Dy4 Tm2 Pa4 Ru10]' _cell_volume [410.9071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1718 0.3282 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.1359 0.6359 0.0000 1 Ru Ru3 8 0.0537 0.7928 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004544580
Tl2Ag2Te2Br
data_[Tl4Ag4Te4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7113] _cell_length_b [4.6293] _cell_length_c [7.7887] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Ag2Te2Br] _chemical_formula_sum '[Tl4 Ag4 Te4 Br2]' _cell_volume [446.2509] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0518 0.5000 0.3224 1 Ag Ag1 4 0.2392 0.0000 0.0911 1 Te Te2 4 0.2087 0.0000 0.6957 1 Br Br3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001938638
LuCdIn2
data_[Lu3Cd3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8300] _cell_length_b [4.8300] _cell_length_c [14.9913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuCdIn2] _chemical_formula_sum '[Lu3 Cd3 In6]' _cell_volume [302.8759] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.2377 1 ]
ALEX_PBE
agm003343171
Sr2Cd3Sn5
data_[Sr2Cd3Sn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.2206] _cell_length_b [5.2206] _cell_length_c [11.2217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Cd3Sn5] _chemical_formula_sum '[Sr2 Cd3 Sn5]' _cell_volume [305.8456] _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 2 0.0000 0.5000 0.2405 1 Cd Cd1 2 0.0000 0.5000 0.8788 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Sn Sn3 2 0.0000 0.5000 0.6281 1 Sn Sn4 1 0.0000 0.0000 0.5000 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 Sn Sn6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005639469
Pr8Pd2Ru3
data_[Pr16Pd4Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0854] _cell_length_b [14.3693] _cell_length_c [5.0172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr8Pd2Ru3] _chemical_formula_sum '[Pr16 Pd4 Ru6]' _cell_volume [727.0888] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2486 0.1188 0.5000 1 Pr Pr1 4 0.0000 0.1206 0.0000 1 Pr Pr2 4 0.0000 0.3824 0.0000 1 Pd Pd3 4 0.0000 0.2515 0.5000 1 Ru Ru4 4 0.2488 0.0000 0.0000 1 Ru Ru5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003437780
Ga3NiRh2
data_[Ga3Ni1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9898] _cell_length_b [2.9898] _cell_length_c [9.0946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga3NiRh2] _chemical_formula_sum '[Ga3 Ni1 Rh2]' _cell_volume [81.2949] _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 2 0.5000 0.5000 0.3442 1 Ga Ga1 1 0.5000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.1713 1 ]
ALEX_SCAN
agm001598835
CaZrIF2
data_[Ca1Zr1I1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2710] _cell_length_b [4.2710] _cell_length_c [6.4372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZrIF2] _chemical_formula_sum '[Ca1 Zr1 I1 F2]' _cell_volume [117.4252] _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 Zr Zr1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003624508
CaBN2
data_[Ca2B2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3984] _cell_length_b [5.9410] _cell_length_c [3.5203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaBN2] _chemical_formula_sum '[Ca2 B2 N4]' _cell_volume [112.9013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 B B1 2 0.0000 0.5000 0.5000 1 N N2 4 0.0000 0.2748 0.5000 1 ]
ALEX_PBE
agm005862080
GaAg2Au9
data_[Ga1Ag2Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1962] _cell_length_b [4.1962] _cell_length_c [12.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAg2Au9] _chemical_formula_sum '[Ga1 Ag2 Au9]' _cell_volume [215.1968] _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 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.3331 1 Au Au2 4 0.0000 0.5000 0.1634 1 Au Au3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.5000 0.5000 0.3322 1 Au Au5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004896157
RbErPu2O8
data_[Rb1Er1Pu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1905] _cell_length_b [6.1905] _cell_length_c [7.9038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbErPu2O8] _chemical_formula_sum '[Rb1 Er1 Pu2 O8]' _cell_volume [262.3080] _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 Er Er1 1 0.0000 0.0000 0.0000 1 Pu Pu2 2 0.3333 0.6667 0.7182 1 O O3 6 0.1655 0.3310 0.8249 1 O O4 2 0.3333 0.6667 0.4792 1 ]
ALEX_PBE
agm006120463
Ac6Sb5Br
data_[Ac12Sb10Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7512] _cell_length_b [17.4303] _cell_length_c [8.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac6Sb5Br] _chemical_formula_sum '[Ac12 Sb10 Br2]' _cell_volume [816.5465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.1718 0.2552 1 Ac Ac1 4 0.0000 0.5000 0.2605 1 Sb Sb2 4 0.0000 0.3328 0.5000 1 Sb Sb3 4 0.0000 0.3408 0.0000 1 Sb Sb4 2 0.0000 0.0000 0.5000 1 Br Br5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001664736
Tl2BiPdPb
data_[Tl2Bi1Pd1Pb1] 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 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3313] _cell_length_b [5.3313] _cell_length_c [5.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2BiPdPb] _chemical_formula_sum '[Tl2 Bi1 Pd1 Pb1]' _cell_volume [155.4428] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004642013
Na3Er2PuS6
data_[Na6Er4Pu2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9145] _cell_length_b [11.9761] _cell_length_c [7.0436] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er2PuS6] _chemical_formula_sum '[Na6 Er4 Pu2 S12]' _cell_volume [551.1471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1668 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.3333 0.0000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2446 0.1694 0.2256 1 S S5 4 0.2365 0.5000 0.2261 1 ]
ALEX_PBE
agm005732809
LaPmPr5
data_[La4Pm4Pr20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2082] _cell_length_b [7.0563] _cell_length_c [12.7035] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaPmPr5] _chemical_formula_sum '[La4 Pm4 Pr20]' _cell_volume [1016.1216] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.4663 0.7500 1 Pr Pr1 8 0.0759 0.2274 0.9991 1 Pr Pr2 8 0.2214 0.1250 0.7512 1 Pr Pr3 4 0.0000 0.0939 0.2500 1 Pm Pm4 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm003425366
Tb2PF3
data_[Tb8P4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4823] _cell_length_b [3.8249] _cell_length_c [7.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2PF3] _chemical_formula_sum '[Tb8 P4 F12]' _cell_volume [379.4586] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0192 0.5000 0.7286 1 Tb Tb1 4 0.2131 0.0000 0.2181 1 P P2 4 0.1306 0.0000 0.5482 1 F F3 4 0.0597 0.0000 0.9120 1 F F4 4 0.1090 0.5000 0.1802 1 F F5 4 0.1896 0.5000 0.9486 1 ]
ALEX_SCAN
agm002430724
Y3CO
data_[Y3C1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7312] _cell_length_b [4.7312] _cell_length_c [4.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3CO] _chemical_formula_sum '[Y3 C1 O1]' _cell_volume [105.9052] _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 3 0.0000 0.0000 0.5000 1 C C1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003669633
La7PrHo4
data_[La14Pr2Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3963] _cell_length_b [6.1057] _cell_length_c [9.7235] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4575] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La7PrHo4] _chemical_formula_sum '[La14 Pr2 Ho8]' _cell_volume [855.8121] _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 0.0895 0.0000 0.4593 1 La La1 4 0.2139 0.0000 0.8915 1 La La2 4 0.2224 0.0000 0.2514 1 La La3 2 0.0000 0.5000 0.0000 1 Pr Pr4 2 0.0000 0.0000 0.0000 1 Ho Ho5 4 0.0651 0.5000 0.7012 1 Ho Ho6 4 0.1672 0.5000 0.3658 1 ]
ALEX_PBE
agm004547713
DyY2(AlZn)2
data_[Dy3Y6Al6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4923] _cell_length_b [4.4923] _cell_length_c [27.4843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyY2(AlZn)2] _chemical_formula_sum '[Dy3 Y6 Al6 Zn6]' _cell_volume [480.3465] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1267 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Al Al2 6 0.0000 0.0000 0.2649 1 Zn Zn3 6 0.0000 0.0000 0.3962 1 ]
ALEX_PBE
agm003577658
Ac(Tb2Pr)3
data_[Ac4Tb24Pr12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.7202] _cell_length_b [15.7369] _cell_length_c [9.1102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ac(Tb2Pr)3] _chemical_formula_sum '[Ac4 Tb24 Pr12]' _cell_volume [1393.5542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1749 0.1452 0.8360 1 Tb Tb1 8 0.1750 0.3533 0.6758 1 Ac Ac2 4 0.0000 0.2224 0.4227 1 Tb Tb3 4 0.0000 0.2834 0.0496 1 Tb Tb4 4 0.0000 0.4483 0.3190 1 Pr Pr5 8 0.2405 0.4388 0.0080 1 Pr Pr6 4 0.0000 0.0480 0.1836 1 ]
QE_TB
JQE-492651
RbPH
data_[Rb4P4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7578] _cell_length_b [5.7578] _cell_length_c [5.7578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbPH] _chemical_formula_sum '[Rb4 P4 H4]' _cell_volume [190.8874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 P P1 4 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002489450
Ba3AgH
data_[Ba3Ag1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6692] _cell_length_b [5.6692] _cell_length_c [5.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3AgH] _chemical_formula_sum '[Ba3 Ag1 H1]' _cell_volume [182.2040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004932837
Cs2NaLaCl6
data_[Cs4Na2La2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6416] _cell_length_b [7.8476] _cell_length_c [7.9407] _cell_angle_alpha [90.0000] _cell_angle_beta [125.5359] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2NaLaCl6] _chemical_formula_sum '[Cs4 Na2 La2 Cl12]' _cell_volume [691.7588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2488 0.5000 0.7450 1 Na Na1 2 0.0000 0.0000 0.5000 1 La La2 2 0.0000 0.5000 0.0000 1 Cl Cl3 8 0.0269 0.2512 0.2740 1 Cl Cl4 4 0.2480 0.5000 0.1964 1 ]
OQMD
1534796
ErCuSn
data_[Er1Cu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.1074] _cell_length_b [5.1074] _cell_length_c [3.3773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErCuSn] _chemical_formula_sum '[Er1 Cu1 Sn1]' _cell_volume [76.2954] _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 0.3333 0.6667 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004659423
Tb3Sm2DyHo6
data_[Tb6Sm4Dy2Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1541] _cell_length_b [10.6497] _cell_length_c [11.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Sm2DyHo6] _chemical_formula_sum '[Tb6 Sm4 Dy2 Ho12]' _cell_volume [758.3443] _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 0.1666 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Sm Sm2 4 0.0000 0.3334 0.0000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Ho Ho4 8 0.2493 0.3335 0.7490 1 Ho Ho5 4 0.2486 0.0000 0.7488 1 ]
ALEX_PBE
agm005042126
ThCuGePt3
data_[Th4Cu4Ge4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7113] _cell_length_b [11.7810] _cell_length_c [5.7506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThCuGePt3] _chemical_formula_sum '[Th4 Cu4 Ge4 Pt12]' _cell_volume [454.6750] _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 0.0000 0.2930 0.2500 1 Cu Cu1 4 0.0000 0.0598 0.2500 1 Ge Ge2 4 0.0000 0.3740 0.7500 1 Pt Pt3 8 0.2144 0.5000 0.0000 1 Pt Pt4 4 0.0000 0.1697 0.7500 1 ]
OQMD
363786
EuPaPt2
data_[Eu4Pa4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0470] _cell_length_b [7.0470] _cell_length_c [7.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuPaPt2] _chemical_formula_sum '[Eu4 Pa4 Pt8]' _cell_volume [349.9561] _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 [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006112417
Tb5Nd8Th
data_[Tb5Nd8Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.1635] _cell_length_b [8.6597] _cell_length_c [9.0114] _cell_angle_alpha [113.7688] _cell_angle_beta [101.5514] _cell_angle_gamma [101.8993] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tb5Nd8Th] _chemical_formula_sum '[Tb5 Nd8 Th1]' _cell_volume [474.8830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.1682 0.2874 0.0910 1 Tb Tb1 1 0.1974 0.1256 0.3779 1 Tb Tb2 1 0.5813 0.5311 0.5161 1 Tb Tb3 1 0.7734 0.8501 0.9599 1 Tb Tb4 1 0.9800 0.9751 0.6480 1 Nd Nd5 1 0.0541 0.6998 0.2324 1 Nd Nd6 1 0.0845 0.5304 0.5148 1 Nd Nd7 1 0.2725 0.8480 0.9569 1 Nd Nd8 1 0.4764 0.9764 0.6511 1 Nd Nd9 1 0.5524 0.6957 0.2288 1 Nd Nd10 1 0.6646 0.2888 0.0923 1 Nd Nd11 1 0.6961 0.1211 0.3753 1 Nd Nd12 1 0.8752 0.4101 0.8040 1 Th Th13 1 0.3739 0.4103 0.8015 1 ]
ALEX_PBE
agm005470143
MoOs4Ru
data_[Mo4Os16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1943] _cell_length_b [7.1943] _cell_length_c [7.1943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoOs4Ru] _chemical_formula_sum '[Mo4 Os16 Ru4]' _cell_volume [372.3692] _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 [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Os Os1 16 0.1246 0.1246 0.3754 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004402716
CrCdIr2
data_[Cr1Cd1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8051] _cell_length_b [3.8857] _cell_length_c [5.7310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrCdIr2] _chemical_formula_sum '[Cr1 Cd1 Ir2]' _cell_volume [62.4656] _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 [ Cr Cr0 1 0.5000 0.5000 0.7852 1 Cd Cd1 1 0.0000 0.0000 0.4968 1 Ir Ir2 1 0.0000 0.0000 0.9856 1 Ir Ir3 1 0.5000 0.5000 0.2324 1 ]
ALEX_PBE
agm004563738
Cs2Zr(HS2)2
data_[Cs4Zr2H4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0624] _cell_length_b [3.5083] _cell_length_c [7.4833] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1214] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Zr(HS2)2] _chemical_formula_sum '[Cs4 Zr2 H4 S8]' _cell_volume [436.1144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1428 0.0000 0.6350 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 H H2 4 0.1702 0.5000 0.1255 1 S S3 4 0.0006 0.5000 0.2430 1 S S4 4 0.1626 0.0000 0.1574 1 ]
ALEX_SCAN
agm001739968
TiBiTeN2
data_[Ti1Bi1Te1N2] 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 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1039] _cell_length_b [4.1039] _cell_length_c [5.4239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiBiTeN2] _chemical_formula_sum '[Ti1 Bi1 Te1 N2]' _cell_volume [91.3478] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002591670
ScFe3As
data_[Sc1Fe3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2797] _cell_length_b [4.2797] _cell_length_c [4.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScFe3As] _chemical_formula_sum '[Sc1 Fe3 As1]' _cell_volume [78.3855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Fe Fe1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003843859
ReTeP
data_[Re4Te4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.2838] _cell_length_b [5.1015] _cell_length_c [14.6522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [ReTeP] _chemical_formula_sum '[Re4 Te4 P4]' _cell_volume [245.4577] _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 [ Re Re0 4 0.0000 0.0000 0.3513 1 Te Te1 4 0.0000 0.0000 0.6863 1 P P2 4 0.0000 0.0000 0.9625 1 ]
ALEX_PBE
agm003446301
K2UO4
data_[K8U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.9324] _cell_length_b [7.4614] _cell_length_c [5.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2UO4] _chemical_formula_sum '[K8 U4 O16]' _cell_volume [524.2412] _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 0.1849 0.1670 0.7500 1 U U1 4 0.0000 0.3608 0.2500 1 O O2 8 0.1068 0.5000 0.0000 1 O O3 8 0.1131 0.1671 0.2500 1 ]
ALEX_PBE
agm005076625
YTmIrO6
data_[Y2Tm2Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4391] _cell_length_b [5.4391] _cell_length_c [9.6127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YTmIrO6] _chemical_formula_sum '[Y2 Tm2 Ir2 O12]' _cell_volume [246.2827] _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 0.0000 1 Tm Tm1 2 0.3333 0.6667 0.2500 1 Ir Ir2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0366 0.3676 0.6353 1 ]
ALEX_PBE
agm001562312
CsIn2AgPb
data_[Cs1In2Ag1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4703] _cell_length_b [6.4703] _cell_length_c [6.3985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsIn2AgPb] _chemical_formula_sum '[Cs1 In2 Ag1 Pb1]' _cell_volume [267.8748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005742698
SmGaI4
data_[Sm2Ga2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5260] _cell_length_b [15.7294] _cell_length_c [5.5100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SmGaI4] _chemical_formula_sum '[Sm2 Ga2 I8]' _cell_volume [478.9378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.5000 0.5000 1 I I2 4 0.0000 0.1202 0.5000 1 I I3 4 0.0000 0.3798 0.0000 1 ]
ALEX_PBE
agm004633213
Sm3Dy(Y3Th)2
data_[Sm6Dy2Y12Th4] 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 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2190] _cell_length_b [10.7644] _cell_length_c [11.8290] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1052] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Dy(Y3Th)2] _chemical_formula_sum '[Sm6 Dy2 Y12 Th4]' _cell_volume [779.5897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1663 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Y Y2 8 0.2492 0.3314 0.7542 1 Y Y3 4 0.2448 0.5000 0.2462 1 Dy Dy4 2 0.0000 0.0000 0.0000 1 Th Th5 4 0.0000 0.3333 0.0000 1 ]
ALEX_PBE
agm002484871
NbGePt3
data_[Nb1Ge1Pt3] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6179] _cell_length_b [4.6179] _cell_length_c [4.6179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbGePt3] _chemical_formula_sum '[Nb1 Ge1 Pt3]' _cell_volume [98.4771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004254121
MgAg2Rh
data_[Mg3Ag6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9000] _cell_length_b [2.9000] _cell_length_c [27.9417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgAg2Rh] _chemical_formula_sum '[Mg3 Ag6 Rh3]' _cell_volume [203.5108] _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 [ Mg Mg0 3 -0.0000 -0.0000 0.0000 1 Ag Ag1 6 0.0000 0.0000 0.2495 1 Rh Rh2 3 0.0000 0.0000 0.5000 1 ]