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alldb_clean

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8.78k
ALEX_PBE
agm001814729
BaGd2Tl
data_[Ba1Gd2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8131] _cell_length_b [3.8131] _cell_length_c [9.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaGd2Tl] _chemical_formula_sum '[Ba1 Gd2 Tl1]' _cell_volume [145.1815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Gd Gd1 2 0.5000 0.5000 0.1904 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002887208
ScCd2Ge
data_[Sc4Cd8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0404] _cell_length_b [4.0404] _cell_length_c [21.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScCd2Ge] _chemical_formula_sum '[Sc4 Cd8 Ge4]' _cell_volume [355.8594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2473 0.2500 0.1250 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001992783
GdZn2Co
data_[Gd3Zn6Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1444] _cell_length_b [4.1444] _cell_length_c [14.8560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdZn2Co] _chemical_formula_sum '[Gd3 Zn6 Co3]' _cell_volume [220.9796] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2057 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005583717
Pa2Ge5Rh3
data_[Pa8Ge20Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3246] _cell_length_b [24.5269] _cell_length_c [6.7860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pa2Ge5Rh3] _chemical_formula_sum '[Pa8 Ge20 Rh12]' _cell_volume [719.7776] _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 [ Pa Pa0 4 0.0000 0.0210 0.7500 1 Pa Pa1 4 0.0000 0.3270 0.7366 1 Ge Ge2 4 0.0000 0.1014 0.3926 1 Ge Ge3 4 0.0000 0.2072 0.9330 1 Ge Ge4 4 0.0000 0.2103 0.5159 1 Ge Ge5 4 0.0000 0.3798 0.2643 1 Ge Ge6 4 0.0000 0.4498 0.5806 1 Rh Rh7 4 0.0000 0.1049 0.0067 1 Rh Rh8 4 0.0000 0.2784 0.2183 1 Rh Rh9 4 0.0000 0.4467 0.9668 1 ]
ALEX_PBE
agm005819678
Cd2N2Cl
data_[Cd6N6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6706] _cell_length_b [3.6706] _cell_length_c [22.6686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2N2Cl] _chemical_formula_sum '[Cd6 N6 Cl3]' _cell_volume [264.4992] _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 [ Cd Cd0 6 0.0000 0.0000 0.2425 1 N N1 6 0.0000 0.0000 0.4713 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001587348
CuNiSbAu2
data_[Cu1Ni1Sb1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7898] _cell_length_b [4.7898] _cell_length_c [4.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuNiSbAu2] _chemical_formula_sum '[Cu1 Ni1 Sb1 Au2]' _cell_volume [101.1694] _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 [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005450185
Y4MgAs
data_[Y16Mg4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9589] _cell_length_b [8.9589] _cell_length_c [8.9589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4MgAs] _chemical_formula_sum '[Y16 Mg4 As4]' _cell_volume [719.0575] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1252 0.1252 0.6252 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 As As2 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-821188
VBr
data_[V1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1139] _cell_length_b [3.1139] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VBr] _chemical_formula_sum '[V1 Br1]' _cell_volume [82.0993] _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 Br Br1 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001931063
Hf2PtC
data_[Hf6Pt3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2601] _cell_length_b [3.2601] _cell_length_c [20.7105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2PtC] _chemical_formula_sum '[Hf6 Pt3 C3]' _cell_volume [190.6214] _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 [ Hf Hf0 6 0.0000 0.0000 0.2301 1 Pt Pt1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002773042
AgNCl2
data_[Ag3N3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9463] _cell_length_b [3.9463] _cell_length_c [20.8440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AgNCl2] _chemical_formula_sum '[Ag3 N3 Cl6]' _cell_volume [281.1222] _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 [ Ag Ag0 3 -0.0000 -0.0000 0.5000 1 N N1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0993 1 ]
ALEX_PBE
agm004824886
Sr2DyHoSe4
data_[Sr2Dy1Ho1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2626] _cell_length_b [4.1998] _cell_length_c [7.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0224] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2DyHoSe4] _chemical_formula_sum '[Sr2 Dy1 Ho1 Se4]' _cell_volume [214.8331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.5000 0.0000 0.0000 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 Ho Ho3 1 0.0000 0.0000 0.5000 1 Se Se4 2 0.2423 0.5000 0.7291 1 Se Se5 2 0.2557 0.0000 0.2703 1 ]
ALEX_PBE
agm005976581
HfNb2Rh5
data_[Hf2Nb4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5894] _cell_length_b [11.1284] _cell_length_c [4.1073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [HfNb2Rh5] _chemical_formula_sum '[Hf2 Nb4 Rh10]' _cell_volume [255.4773] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1807 0.3546 0.5000 1 Rh Rh2 4 0.0548 0.7522 0.0000 1 Rh Rh3 4 0.2100 0.1150 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005931444
Pr(MoH4)2
data_[Pr2Mo4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [4.9816] _cell_length_b [8.3811] _cell_length_c [4.5456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Pr(MoH4)2] _chemical_formula_sum '[Pr2 Mo4 H16]' _cell_volume [189.7854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0360 0.0000 0.0696 1 Mo Mo1 4 0.0003 0.3289 0.5580 1 H H2 4 0.1383 0.1273 0.6217 1 H H3 4 0.2967 0.3014 0.3190 1 H H4 4 0.4645 0.1912 0.9434 1 H H5 2 0.1733 0.5000 0.7408 1 H H6 2 0.4572 0.0000 0.3055 1 ]
ALEX_PBE
agm005955404
ThTc5P3
data_[Th4Tc20P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9887] _cell_length_b [12.6051] _cell_length_c [11.6837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThTc5P3] _chemical_formula_sum '[Th4 Tc20 P12]' _cell_volume [587.4353] _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 0.3270 0.2500 1 Tc Tc1 8 0.0000 0.0441 0.1483 1 Tc Tc2 8 0.0000 0.3041 0.5664 1 Tc Tc3 4 0.0000 0.5000 0.0000 1 P P4 8 0.0000 0.1238 0.5476 1 P P5 4 0.0000 0.3733 0.7500 1 ]
ALEX_PBE
agm001072089
Y4Ta2Zn
data_[Y8Ta4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5464] _cell_length_b [5.5464] _cell_length_c [13.8980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y4Ta2Zn] _chemical_formula_sum '[Y8 Ta4 Zn2]' _cell_volume [427.5328] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.2014 1 Y Y1 4 0.0000 0.5000 0.0000 1 Ta Ta2 4 0.0000 0.0000 0.4098 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003912668
SbOsBr2
data_[Sb2Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5877] _cell_length_b [3.5574] _cell_length_c [7.4257] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7083] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SbOsBr2] _chemical_formula_sum '[Sb2 Os2 Br4]' _cell_volume [235.3062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.3117 0.5000 0.3553 1 Os Os1 2 0.0439 0.5000 0.3892 1 Br Br2 2 0.1498 0.0000 0.6499 1 Br Br3 2 0.4946 0.5000 0.1056 1 ]
ALEX_SCAN
agm005417223
CoTe4
data_[Co2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.3586] _cell_length_b [6.3586] _cell_length_c [6.3586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [CoTe4] _chemical_formula_sum '[Co2 Te8]' _cell_volume [257.0855] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005864389
Ca(AlI4)3
data_[Ca6Al18I72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [13.5688] _cell_length_b [13.5688] _cell_length_c [41.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [Ca(AlI4)3] _chemical_formula_sum '[Ca6 Al18 I72]' _cell_volume [6664.2559] _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 [ Ca Ca0 6 0.0000 0.0000 0.4909 1 Al Al1 18 0.0118 0.4222 0.6634 1 I I2 18 0.1101 0.2226 0.4482 1 I I3 18 0.1175 0.7671 0.8126 1 I I4 18 0.1782 0.4528 0.7007 1 I I5 18 0.1809 0.4474 0.5239 1 ]
ALEX_PBE
agm003868198
La2ScCl
data_[La2Sc1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4909] _cell_length_b [3.4909] _cell_length_c [9.3969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [La2ScCl] _chemical_formula_sum '[La2 Sc1 Cl1]' _cell_volume [114.5139] _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 0.9753 1 La La1 1 0.5000 0.5000 0.2712 1 Sc Sc2 1 0.0000 0.0000 0.5218 1 Cl Cl3 1 0.5000 0.5000 0.7317 1 ]
OQMD
543431
CsSr2Pa
data_[Cs4Sr8Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2886] _cell_length_b [9.2886] _cell_length_c [9.2886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsSr2Pa] _chemical_formula_sum '[Cs4 Sr8 Pa4]' _cell_volume [801.4058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Sr Sr1 8 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-388408
CrOs2
data_[Cr1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1414] _cell_length_b [4.3004] _cell_length_c [3.5122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrOs2] _chemical_formula_sum '[Cr1 Os2]' _cell_volume [47.4483] _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 0.0000 0.0000 0.4000 1 Os Os1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm003671242
Cd4PbF8
data_[Cd16Pb4F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1799] _cell_length_b [10.1799] _cell_length_c [10.1799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd4PbF8] _chemical_formula_sum '[Cd16 Pb4 F32]' _cell_volume [1054.9563] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 16 0.1237 0.1237 0.6237 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 F F2 16 0.1033 0.1033 0.3967 1 F F3 16 0.1376 0.1376 0.8624 1 ]
ALEX_PBE
agm001228030
Ti2AgSn
data_[Ti2Ag1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1501] _cell_length_b [4.1501] _cell_length_c [4.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2AgSn] _chemical_formula_sum '[Ti2 Ag1 Sn1]' _cell_volume [72.5603] _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 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005933495
Na(CaBi2)2
data_[Na2Ca4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9033] _cell_length_b [6.9033] _cell_length_c [9.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(CaBi2)2] _chemical_formula_sum '[Na2 Ca4 Bi8]' _cell_volume [452.9895] _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 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003424993
Te2O3F
data_[Te8O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0141] _cell_length_b [3.9864] _cell_length_c [7.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te2O3F] _chemical_formula_sum '[Te8 O12 F4]' _cell_volume [364.9101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0340 0.5000 0.3274 1 Te Te1 4 0.2054 0.0000 0.1782 1 O O2 4 0.0920 0.0000 0.2661 1 O O3 4 0.1636 0.5000 0.1327 1 O O4 4 0.1837 0.5000 0.5407 1 F F5 4 0.0843 0.0000 0.7342 1 ]
ALEX_SCAN
agm002236020
Ce3Ru2Pb3
data_[Ce6Ru4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7560] _cell_length_b [4.7351] _cell_length_c [4.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Ru2Pb3] _chemical_formula_sum '[Ce6 Ru4 Pb6]' _cell_volume [393.2184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1783 0.0000 0.0833 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2129 0.0000 0.6461 1 Pb Pb3 4 0.1312 0.5000 0.5423 1 Pb Pb4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003856545
AlZnCr2
data_[Al1Zn1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1225] _cell_length_b [4.0510] _cell_length_c [4.2385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AlZnCr2] _chemical_formula_sum '[Al1 Zn1 Cr2]' _cell_volume [53.6139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.5000 0.0000 1 Cr Cr3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm002431929
Cd3MoC
data_[Cd3Mo1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5877] _cell_length_b [4.5877] _cell_length_c [4.5877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cd3MoC] _chemical_formula_sum '[Cd3 Mo1 C1]' _cell_volume [96.5542] _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 3 0.0000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006060650
Li(ScIn2)2
data_[Li2Sc4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9347] _cell_length_b [6.9347] _cell_length_c [6.9684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(ScIn2)2] _chemical_formula_sum '[Li2 Sc4 In8]' _cell_volume [335.1131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 In In2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003059979
BaCrPt
data_[Ba2Cr2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2574] _cell_length_b [6.3045] _cell_length_c [6.8765] _cell_angle_alpha [65.0044] _cell_angle_beta [80.5152] _cell_angle_gamma [70.7874] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaCrPt] _chemical_formula_sum '[Ba2 Cr2 Pt2]' _cell_volume [157.8937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.1331 0.6218 0.7007 1 Cr Cr1 2 0.1958 0.9259 0.0687 1 Pt Pt2 2 0.4238 0.0450 0.6853 1 ]
ALEX_PBE
agm005781523
Al2Ni3Au
data_[Al2Ni3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9152] _cell_length_b [2.9152] _cell_length_c [9.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2Ni3Au] _chemical_formula_sum '[Al2 Ni3 Au1]' _cell_volume [77.2021] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.1597 1 Ni Ni1 2 0.5000 0.5000 0.3047 1 Ni Ni2 1 0.5000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1193316
Tb6Fe23
data_[Tb24Fe92] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.0828] _cell_length_b [12.0828] _cell_length_c [12.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb6Fe23] _chemical_formula_sum '[Tb24 Fe92]' _cell_volume [1764.0012] _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 [ Tb Tb0 24 0.0000 0.0000 0.2098 1 Fe Fe1 32 0.1216 0.1216 0.3784 1 Fe Fe2 32 0.1761 0.1761 0.8239 1 Fe Fe3 24 0.0000 0.2500 0.2500 1 Fe Fe4 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003109722
ZnTc3N
data_[Zn8Tc24N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4865] _cell_length_b [11.2508] _cell_length_c [4.8341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0549] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ZnTc3N] _chemical_formula_sum '[Zn8 Tc24 N8]' _cell_volume [515.9481] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1180 0.4378 0.9253 1 Tc Tc1 8 0.1247 0.3087 0.4300 1 Tc Tc2 8 0.1324 0.1955 0.9139 1 Tc Tc3 8 0.1501 0.0644 0.4361 1 N N4 4 0.0000 0.0661 0.7500 1 N N5 4 0.0000 0.1736 0.2500 1 ]
ALEX_PBE
agm002685108
CrH2Ru
data_[Cr4H8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1228] _cell_length_b [5.1228] _cell_length_c [5.1228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrH2Ru] _chemical_formula_sum '[Cr4 H8 Ru4]' _cell_volume [134.4365] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 H H1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002014147
GaRe2N
data_[Ga3Re6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1739] _cell_length_b [3.1739] _cell_length_c [20.9876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaRe2N] _chemical_formula_sum '[Ga3 Re6 N3]' _cell_volume [183.0941] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 3 0.0000 0.0000 0.0000 1 Re Re1 6 0.0000 0.0000 0.1184 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
543128
CsSr2La
data_[Cs4Sr8La4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.5695] _cell_length_b [9.5695] _cell_length_c [9.5695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsSr2La] _chemical_formula_sum '[Cs4 Sr8 La4]' _cell_volume [876.3202] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Sr Sr1 8 0.2500 0.2500 0.2500 1 La La2 4 0.0000 0.0000 0.0000 1 ]
OQMD
463932
YbNiPd2
data_[Yb4Ni4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3360] _cell_length_b [6.3360] _cell_length_c [6.3360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbNiPd2] _chemical_formula_sum '[Yb4 Ni4 Pd8]' _cell_volume [254.3583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-495439
Hf2Br
data_[Hf2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0481] _cell_length_b [5.1640] _cell_length_c [4.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Hf2Br] _chemical_formula_sum '[Hf2 Br1]' _cell_volume [94.6139] _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 2 0.0000 0.2000 0.0000 1 Br Br1 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm003782856
K2MnMo
data_[K4Mn2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2084] _cell_length_b [4.2084] _cell_length_c [12.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2MnMo] _chemical_formula_sum '[K4 Mn2 Mo2]' _cell_volume [215.2859] _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 0.0000 0.5000 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001266132
GdScTe
data_[Gd1Sc1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9600] _cell_length_b [4.9600] _cell_length_c [3.8957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdScTe] _chemical_formula_sum '[Gd1 Sc1 Te1]' _cell_volume [83.0007] _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 [ Gd Gd0 1 0.6667 0.3333 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004426709
CdRuBr2
data_[Cd1Ru1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4274] _cell_length_b [4.4043] _cell_length_c [6.1445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdRuBr2] _chemical_formula_sum '[Cd1 Ru1 Br2]' _cell_volume [92.7527] _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 0.5000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm002670722
ScPtF2
data_[Sc4Pt4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0140] _cell_length_b [6.0140] _cell_length_c [6.0140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScPtF2] _chemical_formula_sum '[Sc4 Pt4 F8]' _cell_volume [217.5154] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005061511
RbCeUS4
data_[Rb4Ce4U4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.4172] _cell_length_b [8.7517] _cell_length_c [12.1086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [RbCeUS4] _chemical_formula_sum '[Rb4 Ce4 U4 S16]' _cell_volume [891.9775] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2500 0.8694 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 U U2 4 0.2500 0.2500 0.2500 1 S S3 8 0.0000 0.0504 0.2667 1 S S4 8 0.2122 0.2500 0.4731 1 ]
ALEX_PBE
agm003501733
Sm6HgSb2
data_[Sm6Hg1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.6055] _cell_length_b [8.6055] _cell_length_c [4.2035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sm6HgSb2] _chemical_formula_sum '[Sm6 Hg1 Sb2]' _cell_volume [269.5840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.4064 0.0000 1 Sm Sm1 3 0.0000 0.7351 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004819772
LiNd(SnSe2)2
data_[Li1Nd1Sn2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1946] _cell_length_b [4.2384] _cell_length_c [7.4401] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiNd(SnSe2)2] _chemical_formula_sum '[Li1 Nd1 Sn2 Se4]' _cell_volume [214.7811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.5000 0.5000 1 Sn Sn3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2510 0.5000 0.2387 1 Se Se5 2 0.2550 0.0000 0.7609 1 ]
ALEX_PBE
agm002902261
SrVAu2
data_[Sr4V4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1993] _cell_length_b [5.1993] _cell_length_c [17.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrVAu2] _chemical_formula_sum '[Sr4 V4 Au8]' _cell_volume [470.0469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.1130 0.2500 0.6250 1 ]
ALEX_SCAN
agm002185523
Rb3NbSe4
data_[Rb6Nb2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.2145] _cell_length_b [8.2145] _cell_length_c [8.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Rb3NbSe4] _chemical_formula_sum '[Rb6 Nb2 Se8]' _cell_volume [554.2959] _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 6 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.1698 0.1698 0.1698 1 ]
ALEX_PBE
agm004193049
YBe2Br
data_[Y2Be4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5122] _cell_length_b [5.2176] _cell_length_c [6.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YBe2Br] _chemical_formula_sum '[Y2 Be4 Br2]' _cell_volume [147.3746] _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 0.0000 1 Be Be1 4 0.0000 0.0000 0.2893 1 Br Br2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003532664
Ba8TlHg2
data_[Ba16Tl2Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.2971] _cell_length_b [6.0615] _cell_length_c [8.5006] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba8TlHg2] _chemical_formula_sum '[Ba16 Tl2 Hg4]' _cell_volume [1040.4489] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0350 0.0000 0.7972 1 Ba Ba1 4 0.0942 0.5000 0.4489 1 Ba Ba2 4 0.1705 0.5000 0.9680 1 Ba Ba3 4 0.2014 0.0000 0.3171 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 Hg Hg5 4 0.1847 0.0000 0.7048 1 ]
ALEX_PBE
agm005031783
Sc3AsSO
data_[Sc6As2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6364] _cell_length_b [3.6837] _cell_length_c [8.0288] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1590] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc3AsSO] _chemical_formula_sum '[Sc6 As2 S2 O2]' _cell_volume [222.9715] _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 [ Sc Sc0 2 0.1054 0.7500 0.8576 1 Sc Sc1 2 0.1701 0.2500 0.5024 1 Sc Sc2 2 0.4051 0.2500 0.1541 1 As As3 2 0.1652 0.7500 0.2096 1 S S4 2 0.3509 0.2500 0.8296 1 O O5 2 0.1015 0.7500 0.5910 1 ]
ALEX_SCAN
agm003821422
TaTe2Au
data_[Ta1Te2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5039] _cell_length_b [3.5039] _cell_length_c [6.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaTe2Au] _chemical_formula_sum '[Ta1 Te2 Au1]' _cell_volume [82.5720] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.0000 0.2660 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002171915
Nb2O3
data_[Nb12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0180] _cell_length_b [5.0180] _cell_length_c [16.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nb2O3] _chemical_formula_sum '[Nb12 O18]' _cell_volume [362.7138] _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 [ Nb Nb0 6 0.0000 0.0000 0.3251 1 Nb Nb1 3 -0.0000 0.0000 0.5000 1 Nb Nb2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0062 0.3176 0.5799 1 ]
ALEX_PBE
agm005003128
CaZnGa2Pt
data_[Ca2Zn2Ga4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2104] _cell_length_b [4.2226] _cell_length_c [11.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaZnGa2Pt] _chemical_formula_sum '[Ca2 Zn2 Ga4 Pt2]' _cell_volume [196.4482] _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 0.4395 1 Zn Zn1 2 0.0000 0.5000 0.1921 1 Ga Ga2 2 0.0000 0.0000 0.0525 1 Ga Ga3 2 0.0000 0.5000 0.6989 1 Pt Pt4 2 0.0000 0.0000 0.8292 1 ]
ALEX_PBE
agm002682666
MgHg2H
data_[Mg4Hg8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7525] _cell_length_b [6.7525] _cell_length_c [6.7525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgHg2H] _chemical_formula_sum '[Mg4 Hg8 H4]' _cell_volume [307.8843] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003671487
Sr(TaS2)4
data_[Sr4Ta16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.3981] _cell_length_b [10.3981] _cell_length_c [10.3981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr(TaS2)4] _chemical_formula_sum '[Sr4 Ta16 S32]' _cell_volume [1124.2510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ta Ta1 16 0.1063 0.1063 0.3937 1 S S2 16 0.1276 0.1276 0.6276 1 S S3 16 0.1478 0.3522 0.3522 1 ]
OQMD
496638
SrDy2Pd
data_[Sr4Dy8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5077] _cell_length_b [7.5077] _cell_length_c [7.5077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrDy2Pd] _chemical_formula_sum '[Sr4 Dy8 Pd4]' _cell_volume [423.1744] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001151066
CaEu2I
data_[Ca1Eu2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9173] _cell_length_b [3.9173] _cell_length_c [10.3611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaEu2I] _chemical_formula_sum '[Ca1 Eu2 I1]' _cell_volume [158.9931] _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 Eu Eu1 2 0.0000 0.0000 0.2196 1 I I2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002946483
Ti2Si2Se
data_[Ti4Si4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4305] _cell_length_b [3.4305] _cell_length_c [13.6924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2Si2Se] _chemical_formula_sum '[Ti4 Si4 Se2]' _cell_volume [161.1374] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.3954 1 Si Si1 4 0.0000 0.5000 0.2500 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005826440
SrAc3Tb
data_[Sr2Ac6Tb2] 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 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7351] _cell_length_b [5.6303] _cell_length_c [8.8134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrAc3Tb] _chemical_formula_sum '[Sr2 Ac6 Tb2]' _cell_volume [433.4269] _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 0.2537 0.7500 0.7412 1 Ac Ac1 2 0.0615 0.7500 0.1543 1 Ac Ac2 2 0.1662 0.2500 0.4447 1 Ac Ac3 2 0.3516 0.2500 0.0540 1 Tb Tb4 2 0.4479 0.7500 0.3512 1 ]
ALEX_PBE
agm005872412
Li2TmPb9
data_[Li2Tm1Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7889] _cell_length_b [4.7889] _cell_length_c [14.9024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2TmPb9] _chemical_formula_sum '[Li2 Tm1 Pb9]' _cell_volume [341.7583] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3332 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.1697 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3355 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001347712
PmThTeI
data_[Pm4Th4Te4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7216] _cell_length_b [7.7216] _cell_length_c [7.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThTeI] _chemical_formula_sum '[Pm4 Th4 Te4 I4]' _cell_volume [460.3889] _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 0.2500 0.2500 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.5000 1 I I3 4 0.0000 0.0000 0.0000 1 ]
OQMD
737778
ZrBeMo2
data_[Zr4Be4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3319] _cell_length_b [6.3319] _cell_length_c [6.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrBeMo2] _chemical_formula_sum '[Zr4 Be4 Mo8]' _cell_volume [253.8615] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001475213
MnAs2AuS
data_[Mn1As2Au1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9335] _cell_length_b [4.9335] _cell_length_c [4.9322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnAs2AuS] _chemical_formula_sum '[Mn1 As2 Au1 S1]' _cell_volume [120.0464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.0000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004034051
Ni2AgRh
data_[Ni4Ag2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7396] _cell_length_b [4.4243] _cell_length_c [8.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ni2AgRh] _chemical_formula_sum '[Ni4 Ag2 Rh2]' _cell_volume [108.7797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0192 1 Ni Ni1 2 0.0000 0.5000 0.7418 1 Ag Ag2 2 0.0000 0.5000 0.2584 1 Rh Rh3 2 0.0000 0.0000 0.4806 1 ]
ALEX_PBE
agm003634490
La2TbSb
data_[La4Tb2Sb2] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.6228] _cell_length_b [4.6053] _cell_length_c [12.1807] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2TbSb] _chemical_formula_sum '[La4 Tb2 Sb2]' _cell_volume [254.5139] _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 0.0789 0.2500 0.6418 1 Tb Tb1 2 0.1968 0.7500 0.8934 1 La La2 2 0.4533 0.2500 0.3716 1 Sb Sb3 2 0.3238 0.7500 0.1523 1 ]
ALEX_PBE
agm003550671
SrAc3Tl4
data_[Sr2Ac6Tl8] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0229] _cell_length_b [7.8542] _cell_length_c [19.3198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrAc3Tl4] _chemical_formula_sum '[Sr2 Ac6 Tl8]' _cell_volume [610.4467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.5000 0.2887 1 Ac Ac2 2 0.0000 0.0000 0.5000 1 Tl Tl3 8 0.0000 0.2965 0.1279 1 ]
OQMD
1222324
ErNi
data_[Er4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9497] _cell_length_b [5.9497] _cell_length_c [5.9497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErNi] _chemical_formula_sum '[Er4 Ni4]' _cell_volume [210.6128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001541655
LiGePbCl2
data_[Li1Ge1Pb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1345] _cell_length_b [5.1345] _cell_length_c [5.8361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiGePbCl2] _chemical_formula_sum '[Li1 Ge1 Pb1 Cl2]' _cell_volume [153.8577] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004816039
Ce2YErSe4
data_[Ce2Y1Er1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1050] _cell_length_b [4.0897] _cell_length_c [7.2702] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2YErSe4] _chemical_formula_sum '[Ce2 Y1 Er1 Se4]' _cell_volume [199.8554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Y Y2 1 0.0000 0.5000 0.5000 1 Er Er3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2479 0.0000 0.7373 1 Se Se5 2 0.2570 0.5000 0.2643 1 ]
ALEX_SCAN
agm002376727
MnRuRh2
data_[Mn1Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7213] _cell_length_b [3.7213] _cell_length_c [3.7262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnRuRh2] _chemical_formula_sum '[Mn1 Ru1 Rh2]' _cell_volume [51.6002] _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 0.5000 0.5000 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.5000 1 ]
MP
mp-1080305
CeSe2
data_[Ce6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1904] _cell_length_b [4.1904] _cell_length_c [39.6297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce6 Se12]' _cell_volume [602.6366] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0833 1 Ce Ce1 3 0.0000 0.0000 0.9167 1 Se Se2 3 0.0000 0.0000 0.2117 1 Se Se3 3 0.0000 0.0000 0.3746 1 Se Se4 3 0.0000 0.0000 0.4587 1 Se Se5 3 0.0000 0.0000 0.6216 1 ]
ALEX_PBE
agm002111487
NbPdPb2
data_[Nb2Pd2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.9372] _cell_length_b [3.1822] _cell_length_c [5.2314] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NbPdPb2] _chemical_formula_sum '[Nb2 Pd2 Pb4]' _cell_volume [171.2337] _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 0.1580 0.5000 0.9840 1 Pd Pd1 2 0.3673 0.0000 0.3424 1 Pb Pb2 2 0.1250 0.0000 0.4691 1 Pb Pb3 2 0.4033 0.5000 0.8597 1 ]
ALEX_PBE
agm005992345
Dy8In2Hg
data_[Dy16In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1154] _cell_length_b [8.5132] _cell_length_c [14.5929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy8In2Hg] _chemical_formula_sum '[Dy16 In4 Hg2]' _cell_volume [635.5023] _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 8 0.0000 0.2186 0.3427 1 Dy Dy1 4 0.0000 0.0000 0.1384 1 Dy Dy2 4 0.0000 0.3120 0.0000 1 In In3 4 0.0000 0.5000 0.1959 1 Hg Hg4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001997845
ThSiTe2
data_[Th3Si3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8782] _cell_length_b [3.8782] _cell_length_c [28.2069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThSiTe2] _chemical_formula_sum '[Th3 Si3 Te6]' _cell_volume [367.4056] _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 [ Th Th0 3 0.0000 0.0000 0.0000 1 Si Si1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.1093 1 ]
ALEX_PBE
agm001704827
RbRhI2N
data_[Rb1Rh1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0134] _cell_length_b [6.0134] _cell_length_c [3.7734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbRhI2N] _chemical_formula_sum '[Rb1 Rh1 I2 N1]' _cell_volume [136.4520] _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 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002789330
TiAl2Sn
data_[Ti4Al8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6739] _cell_length_b [7.6739] _cell_length_c [5.5481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiAl2Sn] _chemical_formula_sum '[Ti4 Al8 Sn4]' _cell_volume [326.7217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2489 0.2500 0.6250 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001313133
SmHfPdRu
data_[Sm4Hf4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8005] _cell_length_b [6.8005] _cell_length_c [6.8005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmHfPdRu] _chemical_formula_sum '[Sm4 Hf4 Pd4 Ru4]' _cell_volume [314.4946] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005920771
Th2I8F
data_[Th4I16F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6343] _cell_length_b [9.6915] _cell_length_c [9.0846] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th2I8F] _chemical_formula_sum '[Th4 I16 F2]' _cell_volume [1107.6442] _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 0.1851 0.0000 0.9946 1 I I1 8 0.1323 0.2987 0.1187 1 I I2 4 0.1198 0.0000 0.6678 1 I I3 4 0.1786 0.5000 0.7138 1 F F4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002218245
Li2HoF6
data_[Li2Ho1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.1500] _cell_length_b [5.1500] _cell_length_c [4.8375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Li2HoF6] _chemical_formula_sum '[Li2 Ho1 F6]' _cell_volume [111.1126] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.3429 0.2686 1 ]
ALEX_PBE
agm005535462
Al5Fe3
data_[Al10Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0536] _cell_length_b [4.0536] _cell_length_c [12.3293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al5Fe3] _chemical_formula_sum '[Al10 Fe6]' _cell_volume [202.5904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0000 0.5000 0.1382 1 Al Al1 2 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.2517 1 Fe Fe3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003037107
CaScB
data_[Ca2Sc2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3440] _cell_length_b [4.3440] _cell_length_c [6.9697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaScB] _chemical_formula_sum '[Ca2 Sc2 B2]' _cell_volume [113.8997] _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 Sc Sc1 2 0.3333 0.6667 0.7500 1 B B2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm005077566
DyPuSnO6
data_[Dy2Pu2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5216] _cell_length_b [5.5216] _cell_length_c [9.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [DyPuSnO6] _chemical_formula_sum '[Dy2 Pu2 Sn2 O12]' _cell_volume [258.2216] _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 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Sn Sn2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0064 0.3491 0.1345 1 ]
ALEX_SCAN
agm002439749
CaAu3Br
data_[Ca1Au3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0706] _cell_length_b [5.0706] _cell_length_c [5.0706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaAu3Br] _chemical_formula_sum '[Ca1 Au3 Br1]' _cell_volume [130.3666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Au Au1 3 0.0000 0.5000 0.5000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003948920
KTe2W
data_[K1Te2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0945] _cell_length_b [4.3030] _cell_length_c [8.1262] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KTe2W] _chemical_formula_sum '[K1 Te2 W1]' _cell_volume [107.6895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 Te Te1 2 0.4013 0.0000 0.2081 1 W W2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004542905
Nd2Sc2Sb2C
data_[Nd4Sc4Sb4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5442] _cell_length_b [4.5442] _cell_length_c [16.2262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2Sc2Sb2C] _chemical_formula_sum '[Nd4 Sc4 Sb4 C2]' _cell_volume [335.0690] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1636 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.3675 1 C C3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-709036
PtCl2
data_[Pt4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.8376] _cell_length_b [4.8376] _cell_length_c [9.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [PtCl2] _chemical_formula_sum '[Pt4 Cl8]' _cell_volume [218.5939] _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 [ Pt Pt0 4 0.0000 0.0000 0.0000 1 Cl Cl1 8 0.0000 0.0000 0.2359 1 ]
ALEX_PBE
agm005770351
Ce(Zr3Pa)2
data_[Ce4Zr24Pa8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2301] _cell_length_b [12.7046] _cell_length_c [6.1675] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0037] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce(Zr3Pa)2] _chemical_formula_sum '[Ce4 Zr24 Pa8]' _cell_volume [871.3754] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0836 0.2500 1 Zr Zr1 8 0.0172 0.2871 0.9962 1 Zr Zr2 8 0.1547 0.0887 0.8026 1 Zr Zr3 8 0.2460 0.1913 0.2751 1 Pa Pa4 8 0.1156 0.4797 0.3735 1 ]
QE_TB
JQE-85192
TeAs2
data_[Te1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.1259] _cell_length_b [3.1259] _cell_length_c [6.3141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [TeAs2] _chemical_formula_sum '[Te1 As2]' _cell_volume [61.6968] _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 [ Te Te0 1 0.5000 0.5000 0.0000 1 As As1 2 0.0000 0.5000 0.4079 1 ]
ALEX_PBE
agm001136386
CeGaIr2
data_[Ce1Ga1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0865] _cell_length_b [3.0865] _cell_length_c [7.2350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeGaIr2] _chemical_formula_sum '[Ce1 Ga1 Ir2]' _cell_volume [68.9225] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.5000 0.5000 0.2082 1 ]
ALEX_PBE
agm004546009
AcNd2(CuGe)2
data_[Ac3Nd6Cu6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3949] _cell_length_b [4.3949] _cell_length_c [30.4599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcNd2(CuGe)2] _chemical_formula_sum '[Ac3 Nd6 Cu6 Ge6]' _cell_volume [509.5047] _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 [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Nd Nd1 6 0.0000 0.0000 0.1282 1 Cu Cu2 6 0.0000 0.0000 0.4070 1 Ge Ge3 6 0.0000 0.0000 0.2599 1 ]
ALEX_PBE
agm003450767
Tm2ZnSn4
data_[Tm2Zn1Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4171] _cell_length_b [4.4171] _cell_length_c [9.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tm2ZnSn4] _chemical_formula_sum '[Tm2 Zn1 Sn4]' _cell_volume [175.9413] _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 [ Tm Tm0 2 0.0000 0.5000 0.7731 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.1764 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004890857
TlIn2HgI8
data_[Tl2In4Hg2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [13.1418] _cell_length_b [13.1418] _cell_length_c [8.5803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlIn2HgI8] _chemical_formula_sum '[Tl2 In4 Hg2 I16]' _cell_volume [1481.8841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.2500 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 I I4 8 0.0000 0.1711 0.8138 1 I I5 8 0.0000 0.3363 0.4530 1 ]
ALEX_PBE
agm003014733
Sc2VRu2
data_[Sc4V2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.3688] _cell_length_b [6.3688] _cell_length_c [4.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2VRu2] _chemical_formula_sum '[Sc4 V2 Ru4]' _cell_volume [175.5881] _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 [ Sc Sc0 4 0.1764 0.6764 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.1431 0.3569 0.0000 1 ]
ALEX_SCAN
agm002313197
LaPrSb
data_[La4Pr4Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5112] _cell_length_b [4.5112] _cell_length_c [17.9156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaPrSb] _chemical_formula_sum '[La4 Pr4 Sb4]' _cell_volume [364.5997] _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 0.5000 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.3196 1 Sb Sb2 4 0.0000 0.0000 0.1390 1 ]
ALEX_PBE
agm004969961
Cs2RbBaF6
data_[Cs4Rb2Ba2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1241] _cell_length_b [7.3435] _cell_length_c [12.2992] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2RbBaF6] _chemical_formula_sum '[Cs4 Rb2 Ba2 F12]' _cell_volume [529.5486] _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 0.2682 0.0482 0.2527 1 Rb Rb1 2 0.5000 0.0000 0.0000 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 F F3 4 0.1292 0.0539 0.7373 1 F F4 4 0.2541 0.7207 0.5645 1 F F5 4 0.3370 0.1925 0.5510 1 ]
ALEX_PBE
agm003669528
La4Nd7Tm
data_[La8Nd14Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2654] _cell_length_b [6.1581] _cell_length_c [13.1189] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2794] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4Nd7Tm] _chemical_formula_sum '[La8 Nd14 Tm2]' _cell_volume [880.6911] _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 0.0527 0.5000 0.3374 1 La La1 4 0.1360 0.0000 0.7783 1 Nd Nd2 4 0.1371 0.0000 0.5041 1 Nd Nd3 4 0.2101 0.5000 0.9231 1 Nd Nd4 4 0.2343 0.0000 0.3057 1 Nd Nd5 2 0.0000 0.5000 0.0000 1 Tm Tm6 2 0.0000 0.0000 0.0000 1 ]
MP
mp-542289
HgNO3
data_[Hg8N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.3744] _cell_length_b [8.7182] _cell_length_c [12.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [HgNO3] _chemical_formula_sum '[Hg8 N8 O24]' _cell_volume [681.0677] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.1801 0.3382 0.3593 1 Hg Hg1 2 0.1923 0.9532 0.6772 1 Hg Hg2 2 0.2802 0.4926 0.8169 1 Hg Hg3 2 0.3466 0.9748 0.0871 1 N N4 2 0.0030 0.8369 0.9401 1 N N5 2 0.0638 0.8689 0.3272 1 N N6 2 0.4608 0.6014 0.1784 1 N N7 2 0.4985 0.6213 0.5533 1 O O8 2 0.0152 0.9364 0.0216 1 O O9 2 0.0420 0.9968 0.2662 1 O O10 2 0.0933 0.2829 0.6707 1 O O11 2 0.1710 0.7934 0.9026 1 O O12 2 0.1751 0.2943 0.0951 1 O O13 2 0.2359 0.8462 0.3764 1 O O14 2 0.2836 0.6507 0.1480 1 O O15 2 0.3447 0.5349 0.5418 1 O O16 2 0.3527 0.1266 0.5077 1 O O17 2 0.3769 0.1234 0.8713 1 O O18 2 0.4788 0.5225 0.2707 1 O O19 2 0.4919 0.2165 0.3616 1 ]
ALEX_PBE
agm001423093
KNa2ZrN
data_[K1Na2Zr1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6571] _cell_length_b [5.6571] _cell_length_c [4.2519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa2ZrN] _chemical_formula_sum '[K1 Na2 Zr1 N1]' _cell_volume [136.0714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003854456
Sr2ReHg
data_[Sr4Re2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.0760] _cell_length_b [3.2054] _cell_length_c [5.7718] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Sr2ReHg] _chemical_formula_sum '[Sr4 Re2 Hg2]' _cell_volume [214.8870] _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 0.2771 0.5000 0.3073 1 Sr Sr1 2 0.4662 0.5000 0.9304 1 Re Re2 2 0.2168 0.0000 0.7824 1 Hg Hg3 2 0.0399 0.5000 0.4799 1 ]
ALEX_PBE
agm005824381
AcPr3Os
data_[Ac4Pr12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2535] _cell_length_b [10.1638] _cell_length_c [7.0048] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPr3Os] _chemical_formula_sum '[Ac4 Pr12 Os4]' _cell_volume [676.8458] _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 0.0728 0.0000 0.7771 1 Pr Pr1 8 0.1856 0.2513 0.2412 1 Pr Pr2 4 0.0630 0.5000 0.7612 1 Os Os3 4 0.2496 0.5000 0.5105 1 ]