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8.78k
ALEX_SCAN
agm003874184
CdAsBr2
data_[Cd4As4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1150] _cell_length_b [7.1150] _cell_length_c [7.1150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdAsBr2] _chemical_formula_sum '[Cd4 As4 Br8]' _cell_volume [360.1790] _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 4 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002849079
LiGeW2
data_[Li4Ge4W8] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7158] _cell_length_b [3.7158] _cell_length_c [19.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiGeW2] _chemical_formula_sum '[Li4 Ge4 W8]' _cell_volume [262.6061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2435 0.2500 0.1250 1 ]
ALEX_PBE
agm001796254
NbIrSe2N
data_[Nb1Ir1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1102] _cell_length_b [5.1102] _cell_length_c [3.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbIrSe2N] _chemical_formula_sum '[Nb1 Ir1 Se2 N1]' _cell_volume [95.0656] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003563499
MgCd5Ag3
data_[Mg4Cd20Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2658] _cell_length_b [10.1913] _cell_length_c [8.7924] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3811] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgCd5Ag3] _chemical_formula_sum '[Mg4 Cd20 Ag12]' _cell_volume [877.8817] _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 0.2492 0.0000 0.7505 1 Cd Cd1 8 0.0924 0.2582 0.8818 1 Cd Cd2 4 0.0000 0.2651 0.5000 1 Cd Cd3 4 0.2380 0.0000 0.0826 1 Cd Cd4 4 0.2493 0.5000 0.5790 1 Ag Ag5 4 0.0007 0.0000 0.1765 1 Ag Ag6 4 0.0012 0.5000 0.3241 1 Ag Ag7 2 0.0000 0.0000 0.5000 1 Ag Ag8 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002165500
Na3(NiGe)4
data_[Na6Ni8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.1638] _cell_length_b [7.1638] _cell_length_c [7.1638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Na3(NiGe)4] _chemical_formula_sum '[Na6 Ni8 Ge8]' _cell_volume [367.6428] _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 6 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.1265 0.1265 0.8735 1 Ge Ge2 8 0.1914 0.1914 0.1914 1 ]
ALEX_PBE
agm004815191
La4CuRuCl2
data_[La4Cu1Ru1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2120] _cell_length_b [4.1884] _cell_length_c [8.0081] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4CuRuCl2] _chemical_formula_sum '[La4 Cu1 Ru1 Cl2]' _cell_volume [230.6763] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2521 0.5000 0.2078 1 La La1 2 0.2705 0.0000 0.7925 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.5000 0.5000 0.0000 1 Cl Cl4 1 0.0000 0.5000 0.5000 1 Cl Cl5 1 0.5000 0.0000 0.5000 1 ]
MP
mp-466
Nb2F5
data_[Nb12F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3576] _cell_length_b [8.3576] _cell_length_c [8.3576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Nb2F5] _chemical_formula_sum '[Nb12 F30]' _cell_volume [583.7652] _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 12 0.0000 0.0000 0.2394 1 F F1 24 0.0000 0.2501 0.2501 1 F F2 6 0.0000 0.0000 0.5000 1 ]
OQMD
299686
Cr3Sb
data_[Cr6Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9255] _cell_length_b [3.9255] _cell_length_c [7.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr3Sb] _chemical_formula_sum '[Cr6 Sb2]' _cell_volume [115.1274] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.5000 0.2500 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003971634
SrAsRu
data_[Sr2As2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2593] _cell_length_b [3.2593] _cell_length_c [11.2386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrAsRu] _chemical_formula_sum '[Sr2 As2 Ru2]' _cell_volume [119.3898] _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 0.3324 1 As As1 2 0.0000 0.0000 0.0387 1 Ru Ru2 2 0.0000 0.0000 0.6289 1 ]
ALEX_PBE
agm004750657
Cs2TlHSe2
data_[Cs8Tl4H4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.1727] _cell_length_b [13.2214] _cell_length_c [7.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2TlHSe2] _chemical_formula_sum '[Cs8 Tl4 H4 Se8]' _cell_volume [1063.7603] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1535 0.1121 0.5000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 H H2 4 0.0000 0.0000 0.2500 1 Se Se3 8 0.1312 0.3935 0.5000 1 ]
ALEX_PBE
agm001161662
CePmSm2
data_[Ce1Pm1Sm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5754] _cell_length_b [3.5754] _cell_length_c [10.2475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CePmSm2] _chemical_formula_sum '[Ce1 Pm1 Sm2]' _cell_volume [130.9978] _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 0.5000 0.5000 0.0000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Sm Sm2 2 0.0000 0.0000 0.2397 1 ]
ALEX_PBE
agm006061688
PrDy4Tm5
data_[Pr1Dy4Tm5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.5328] _cell_length_b [6.6362] _cell_length_c [14.0461] _cell_angle_alpha [98.3983] _cell_angle_beta [93.2182] _cell_angle_gamma [103.9142] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PrDy4Tm5] _chemical_formula_sum '[Pr1 Dy4 Tm5]' _cell_volume [314.7791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.0000 0.0000 1 Dy Dy1 2 0.3082 0.2742 0.1969 1 Dy Dy2 2 0.3855 0.1905 0.7805 1 Tm Tm3 2 0.0095 0.5736 0.3881 1 Tm Tm4 2 0.2947 0.1196 0.4171 1 Tm Tm5 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002801823
Ba2BeCd
data_[Ba8Be4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0536] _cell_length_b [9.0536] _cell_length_c [7.6846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2BeCd] _chemical_formula_sum '[Ba8 Be4 Cd4]' _cell_volume [629.8970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2106 0.7500 0.6250 1 Be Be1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002226368
Y2TlNi2
data_[Y4Tl2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3426] _cell_length_b [7.3426] _cell_length_c [3.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2TlNi2] _chemical_formula_sum '[Y4 Tl2 Ni4]' _cell_volume [193.5161] _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 0.1765 0.6765 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1161 0.3839 0.0000 1 ]
ALEX_PBE
agm004387776
CoMoBr
data_[Co1Mo1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3052] _cell_length_b [4.3052] _cell_length_c [2.9198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CoMoBr] _chemical_formula_sum '[Co1 Mo1 Br1]' _cell_volume [46.8681] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.6667 0.3333 0.0000 1 Mo Mo1 1 0.3333 0.6667 0.5000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003997067
Sb2AsRh
data_[Sb2As1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2553] _cell_length_b [3.2553] _cell_length_c [7.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2AsRh] _chemical_formula_sum '[Sb2 As1 Rh1]' _cell_volume [79.2885] _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 [ Sb Sb0 2 0.5000 0.5000 0.2820 1 As As1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004550950
CsAg2(SbPb)2
data_[Cs3Ag6Sb6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7918] _cell_length_b [4.7918] _cell_length_c [35.7154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsAg2(SbPb)2] _chemical_formula_sum '[Cs3 Ag6 Sb6 Pb6]' _cell_volume [710.2063] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Ag Ag1 6 0.0000 0.0000 0.4252 1 Sb Sb2 6 0.0000 0.0000 0.2541 1 Pb Pb3 6 0.0000 0.0000 0.1324 1 ]
ALEX_PBE
agm003060969
Cu2Br3
data_[Cu12Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.5570] _cell_length_b [6.5570] _cell_length_c [17.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cu2Br3] _chemical_formula_sum '[Cu12 Br18]' _cell_volume [669.8080] _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 [ Cu Cu0 12 0.0000 0.0000 0.1587 1 Br Br1 18 0.0000 0.3189 0.2500 1 ]
ALEX_PBE
agm001549027
AlZn2PPd
data_[Al1Zn2P1Pd1] 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 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7199] _cell_length_b [4.7199] _cell_length_c [4.5681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlZn2PPd] _chemical_formula_sum '[Al1 Zn2 P1 Pd1]' _cell_volume [101.7644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005003449
TmBe2BRu
data_[Tm2Be4B2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4761] _cell_length_b [3.5843] _cell_length_c [9.9876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TmBe2BRu] _chemical_formula_sum '[Tm2 Be4 B2 Ru2]' _cell_volume [124.4376] _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 [ Tm Tm0 2 0.0000 0.5000 0.4340 1 Be Be1 2 0.0000 0.0000 0.7026 1 Be Be2 2 0.0000 0.5000 0.0547 1 B B3 2 0.0000 0.5000 0.8245 1 Ru Ru4 2 0.0000 0.0000 0.1963 1 ]
ALEX_PBE
agm002279493
DyMnH3
data_[Dy4Mn4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7458] _cell_length_b [11.3084] _cell_length_c [4.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyMnH3] _chemical_formula_sum '[Dy4 Mn4 H12]' _cell_volume [191.4885] _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 [ Dy Dy0 4 0.0000 0.1352 0.2500 1 Mn Mn1 4 0.0000 0.4291 0.2500 1 H H2 8 0.0000 0.3174 0.0058 1 H H3 4 0.0000 0.0724 0.7500 1 ]
ALEX_SCAN
agm002193563
Zr2ZnGe
data_[Zr8Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6063] _cell_length_b [6.6063] _cell_length_c [6.6063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2ZnGe] _chemical_formula_sum '[Zr8 Zn4 Ge4]' _cell_volume [288.3180] _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 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006040891
CaTm5Ag4
data_[Ca1Tm5Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5966] _cell_length_b [3.5966] _cell_length_c [19.8019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTm5Ag4] _chemical_formula_sum '[Ca1 Tm5 Ag4]' _cell_volume [256.1502] _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 Tm Tm1 2 0.5000 0.5000 0.1407 1 Tm Tm2 2 0.5000 0.5000 0.3189 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Ag Ag4 2 0.0000 0.0000 0.2263 1 Ag Ag5 2 0.0000 0.0000 0.4108 1 ]
OQMD
1430390
Rb2TcNiF6
data_[Rb8Tc4Ni4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2012] _cell_length_b [8.2012] _cell_length_c [8.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TcNiF6] _chemical_formula_sum '[Rb8 Tc4 Ni4 F24]' _cell_volume [551.6080] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2477 1 ]
ALEX_PBE
agm003786066
Ba2SrTa
data_[Ba4Sr2Ta2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4982] _cell_length_b [12.3496] _cell_length_c [3.6413] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3766] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2SrTa] _chemical_formula_sum '[Ba4 Sr2 Ta2]' _cell_volume [319.9861] _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 0.2500 0.2500 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Ta Ta2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006085525
NdEr7Tm5
data_[Nd2Er14Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.6352] _cell_length_b [11.0074] _cell_length_c [11.4267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NdEr7Tm5] _chemical_formula_sum '[Nd2 Er14 Tm10]' _cell_volume [834.5616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.9668 1 Er Er1 4 0.0000 0.3279 0.0192 1 Er Er2 4 0.0000 0.3293 0.5188 1 Er Er3 2 0.0000 0.0000 0.2705 1 Er Er4 2 0.0000 0.0000 0.5781 1 Er Er5 2 0.0000 0.5000 0.2654 1 Tm Tm6 8 0.2345 0.2296 0.7681 1 Tm Tm7 2 0.0000 0.5000 0.7710 1 ]
ALEX_PBE
agm001310941
MgZnTcRu
data_[Mg4Zn4Tc4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1716] _cell_length_b [6.1716] _cell_length_c [6.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZnTcRu] _chemical_formula_sum '[Mg4 Zn4 Tc4 Ru4]' _cell_volume [235.0709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003870863
MnSbCl2
data_[Mn1Sb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1408] _cell_length_b [3.1408] _cell_length_c [11.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSbCl2] _chemical_formula_sum '[Mn1 Sb1 Cl2]' _cell_volume [113.5158] _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 Sb Sb1 1 0.5000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.1333 1 ]
OQMD
349203
Na3Pm
data_[Na3Pm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9288] _cell_length_b [4.9288] _cell_length_c [4.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3Pm] _chemical_formula_sum '[Na3 Pm1]' _cell_volume [119.7391] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.5000 0.5000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002785830
TiPtBr2
data_[Ti3Pt3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2983] _cell_length_b [3.2983] _cell_length_c [25.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiPtBr2] _chemical_formula_sum '[Ti3 Pt3 Br6]' _cell_volume [243.7646] _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 [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Pt Pt1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0983 1 ]
ALEX_PBE
agm003736340
Ho4HgC
data_[Ho16Hg4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3630] _cell_length_b [13.8445] _cell_length_c [6.1586] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ho4HgC] _chemical_formula_sum '[Ho16 Hg4 C4]' _cell_volume [618.8478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1365 0.7996 0.1432 1 Ho Ho1 8 0.2132 0.0491 0.1873 1 Hg Hg2 4 0.0000 0.3838 0.2500 1 C C3 4 0.0000 0.0703 0.7500 1 ]
ALEX_PBE
agm003725631
Nd3SmGa
data_[Nd6Sm2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6720] _cell_length_b [6.7026] _cell_length_c [7.6310] _cell_angle_alpha [73.4419] _cell_angle_beta [73.3440] _cell_angle_gamma [85.7395] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Nd3SmGa] _chemical_formula_sum '[Nd6 Sm2 Ga2]' _cell_volume [313.3694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.1532 0.1810 0.7914 1 Nd Nd1 2 0.3126 0.6502 0.3842 1 Nd Nd2 2 0.3138 0.6493 0.8830 1 Sm Sm3 2 0.1559 0.1794 0.2924 1 Ga Ga4 1 0.5000 0.0000 0.0000 1 Ga Ga5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004371030
OsSeBr2
data_[Os1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9615] _cell_length_b [3.6665] _cell_length_c [6.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [OsSeBr2] _chemical_formula_sum '[Os1 Se1 Br2]' _cell_volume [112.4680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.5027 0.0000 0.0476 1 Se Se1 1 0.6437 0.5000 0.2839 1 Br Br2 1 0.3833 0.5000 0.7286 1 Br Br3 1 0.9703 0.0000 0.9399 1 ]
MP
mp-1212120
PrH10N(ClO4)2
data_[Pr4H40N4Cl8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [12.3243] _cell_length_b [6.5862] _cell_length_c [12.7296] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [PrH10N(ClO4)2] _chemical_formula_sum '[Pr4 H40 N4 Cl8 O32]' _cell_volume [1032.4245] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.2545 0.2500 1 Pr Pr1 2 0.5000 0.2845 0.7500 1 H H2 4 0.0128 0.1534 0.8768 1 H H3 4 0.1015 0.0594 0.5925 1 H H4 4 0.1246 0.4008 0.0488 1 H H5 4 0.2124 0.1147 0.3736 1 H H6 4 0.2156 0.3756 0.1394 1 H H7 4 0.2214 0.0052 0.2629 1 H H8 4 0.2881 0.4098 0.8717 1 H H9 4 0.3841 0.4076 0.9588 1 H H10 4 0.4060 0.0274 0.4070 1 H H11 4 0.4773 0.1593 0.3379 1 N N12 4 0.3136 0.1469 0.5853 1 Cl Cl13 4 0.1129 0.4407 0.8784 1 Cl Cl14 4 0.3954 0.3778 0.1361 1 O O15 4 0.0319 0.0286 0.6245 1 O O16 4 0.1363 0.3713 0.1244 1 O O17 4 0.1771 0.0986 0.3037 1 O O18 4 0.2343 0.0941 0.5259 1 O O19 4 0.3012 0.1752 0.6835 1 O O20 4 0.3675 0.3895 0.8831 1 O O21 4 0.4070 0.1744 0.5504 1 O O22 4 0.4310 0.0358 0.3353 1 ]
ALEX_PBE
agm003406090
Pr2ErBi2
data_[Pr8Er4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.7156] _cell_length_b [12.3335] _cell_length_c [6.5198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pr2ErBi2] _chemical_formula_sum '[Pr8 Er4 Bi8]' _cell_volume [700.8352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1455 0.3491 0.0000 1 Er Er1 4 0.0000 0.0000 0.2500 1 Bi Bi2 8 0.2240 0.3924 0.5000 1 ]
ALEX_PBE
agm001376484
AcNdInAu
data_[Ac4Nd4In4Au4] 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 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8469] _cell_length_b [7.8469] _cell_length_c [7.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcNdInAu] _chemical_formula_sum '[Ac4 Nd4 In4 Au4]' _cell_volume [483.1555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003574698
La6NdCd3
data_[La24Nd4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.2178] _cell_length_b [14.3501] _cell_length_c [7.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La6NdCd3] _chemical_formula_sum '[La24 Nd4 Cd12]' _cell_volume [1333.4427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2166 0.4773 0.6005 1 La La1 8 0.2207 0.2157 0.7773 1 La La2 4 0.0000 0.0778 0.9040 1 La La3 4 0.0000 0.2977 0.6033 1 Nd Nd4 4 0.0000 0.3070 0.1191 1 Cd Cd5 8 0.1115 0.1235 0.3735 1 Cd Cd6 4 0.0000 0.4970 0.8561 1 ]
ALEX_PBE
agm006059791
Nd(ErAg2)2
data_[Nd2Er4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3404] _cell_length_b [7.3404] _cell_length_c [6.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd(ErAg2)2] _chemical_formula_sum '[Nd2 Er4 Ag8]' _cell_volume [370.6365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.5000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1740703
HgClF
data_[Hg4Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3040] _cell_length_b [3.8701] _cell_length_c [9.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HgClF] _chemical_formula_sum '[Hg4 Cl4 F4]' _cell_volume [234.1639] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.2445 0.7500 0.4595 1 Cl Cl1 4 0.0478 0.7500 0.8348 1 F F2 4 0.1133 0.2500 0.5803 1 ]
ALEX_PBE
agm003287542
Ho2Mg3
data_[Ho6Mg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3574] _cell_length_b [3.3574] _cell_length_c [41.2810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2Mg3] _chemical_formula_sum '[Ho6 Mg9]' _cell_volume [402.9714] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.2988 1 Mg Mg1 6 0.0000 0.0000 0.1033 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1046901
Sc2TlAg
data_[Sc4Tl2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7973] _cell_length_b [4.7973] _cell_length_c [9.2632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc2TlAg] _chemical_formula_sum '[Sc4 Tl2 Ag2]' _cell_volume [184.6245] _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 0.3333 0.6667 0.0911 1 Tl Tl1 2 0.0000 0.0000 0.2500 1 Ag Ag2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005186480
PmDyZnHg
data_[Pm1Dy1Zn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6503] _cell_length_b [3.6503] _cell_length_c [7.5274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PmDyZnHg] _chemical_formula_sum '[Pm1 Dy1 Zn1 Hg1]' _cell_volume [100.2981] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.1247 1 Dy Dy1 1 0.5000 0.5000 0.5905 1 Zn Zn2 1 0.0000 0.0000 0.3699 1 Hg Hg3 1 0.0000 0.0000 0.8429 1 ]
ALEX_PBE
agm004930087
Cs2NdCuCl6
data_[Cs4Nd2Cu2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1352] _cell_length_b [8.1352] _cell_length_c [9.8955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2NdCuCl6] _chemical_formula_sum '[Cs4 Nd2 Cu2 Cl12]' _cell_volume [654.9039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2367 0.2367 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2788 1 ]
OQMD
1515010
CsSb5W3
data_[Cs1Sb5W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6574] _cell_length_b [5.6574] _cell_length_c [9.7290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CsSb5W3] _chemical_formula_sum '[Cs1 Sb5 W3]' _cell_volume [269.6712] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.3333 0.6667 0.2597 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 W W3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001350387
LiPaAlAg
data_[Li4Pa4Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8109] _cell_length_b [6.8109] _cell_length_c [6.8109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPaAlAg] _chemical_formula_sum '[Li4 Pa4 Al4 Ag4]' _cell_volume [315.9508] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002436980
NbSb3C
data_[Nb1Sb3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6728] _cell_length_b [4.6728] _cell_length_c [4.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbSb3C] _chemical_formula_sum '[Nb1 Sb3 C1]' _cell_volume [102.0301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006069169
PmNi5Au7
data_[Pm2Ni10Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.2006] _cell_length_b [8.9860] _cell_length_c [9.0577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PmNi5Au7] _chemical_formula_sum '[Pm2 Ni10 Au14]' _cell_volume [423.2858] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.9980 1 Ni Ni1 8 0.2489 0.2433 0.2500 1 Ni Ni2 2 0.0000 0.0000 0.2669 1 Au Au3 4 0.0000 0.1594 0.0056 1 Au Au4 4 0.0000 0.2038 0.4947 1 Au Au5 2 0.0000 0.0000 0.7269 1 Au Au6 2 0.0000 0.5000 0.3398 1 Au Au7 2 0.0000 0.5000 0.6675 1 ]
ALEX_PBE
agm004455066
SiOs
data_[Si16Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.8274] _cell_length_b [9.2137] _cell_length_c [12.4103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [SiOs] _chemical_formula_sum '[Si16 Os16]' _cell_volume [666.3351] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 16 0.0000 0.2235 0.0000 1 Os Os1 16 0.0000 0.0000 0.1081 1 ]
ALEX_PBE
agm005744144
TmHfMg2
data_[Tm1Hf1Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2909] _cell_length_b [3.2909] _cell_length_c [8.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TmHfMg2] _chemical_formula_sum '[Tm1 Hf1 Mg2]' _cell_volume [97.3044] _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 1 0.0000 0.0000 0.7392 1 Hf Hf1 1 0.5000 0.5000 0.4939 1 Mg Mg2 1 0.0000 0.0000 0.2515 1 Mg Mg3 1 0.5000 0.5000 0.0154 1 ]
ALEX_PBE
agm001570957
SrGa2HRh
data_[Sr1Ga2H1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2792] _cell_length_b [4.2792] _cell_length_c [4.6510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrGa2HRh] _chemical_formula_sum '[Sr1 Ga2 H1 Rh1]' _cell_volume [85.1670] _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 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002736525
Cs2RbSe
data_[Cs8Rb4Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3613] _cell_length_b [9.3613] _cell_length_c [9.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbSe] _chemical_formula_sum '[Cs8 Rb4 Se4]' _cell_volume [820.3802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006063363
Li4ZnNi3
data_[Li8Zn2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2154] _cell_length_b [4.2246] _cell_length_c [11.4271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li4ZnNi3] _chemical_formula_sum '[Li8 Zn2 Ni6]' _cell_volume [203.4982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2522 1 Li Li1 4 0.0000 0.5000 0.3738 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.5000 0.1076 1 Ni Ni4 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-776317
VZnSi2
data_[V1Zn1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1386] _cell_length_b [3.1386] _cell_length_c [4.6585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [VZnSi2] _chemical_formula_sum '[V1 Zn1 Si2]' _cell_volume [45.8883] _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 0.5000 0.5000 0.6085 1 Zn Zn1 1 0.0000 0.0000 0.8873 1 Si Si2 1 0.0000 0.0000 0.3959 1 Si Si3 1 0.5000 0.5000 0.1183 1 ]
ALEX_SCAN
agm003829422
ZnIn2As
data_[Zn1In2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1347] _cell_length_b [3.6713] _cell_length_c [7.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnIn2As] _chemical_formula_sum '[Zn1 In2 As1]' _cell_volume [85.5597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5387 1 In In1 1 0.0000 0.0000 0.2883 1 In In2 1 0.5000 0.5000 0.9713 1 As As3 1 0.0000 0.0000 0.7017 1 ]
ALEX_SCAN
agm002469122
NiPF3
data_[Ni1P1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9532] _cell_length_b [3.9532] _cell_length_c [3.9532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiPF3] _chemical_formula_sum '[Ni1 P1 F3]' _cell_volume [61.7801] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003383747
Tb4Dy3Er5
data_[Tb8Dy6Er10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8751] _cell_length_b [5.8373] _cell_length_c [9.2032] _cell_angle_alpha [90.0000] _cell_angle_beta [116.3663] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Dy3Er5] _chemical_formula_sum '[Tb8 Dy6 Er10]' _cell_volume [764.1209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0816 0.0000 0.4415 1 Tb Tb1 4 0.2134 0.0000 0.8795 1 Dy Dy2 4 0.2096 0.0000 0.2330 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Er Er4 4 0.0728 0.5000 0.6999 1 Er Er5 4 0.1725 0.5000 0.3863 1 Er Er6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003538019
Nd2SmB9
data_[Nd6Sm3B27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4805] _cell_length_b [4.4805] _cell_length_c [29.2923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2SmB9] _chemical_formula_sum '[Nd6 Sm3 B27]' _cell_volume [509.2538] _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 [ Nd Nd0 6 0.0000 0.0000 0.1171 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 B B2 18 0.0913 0.5457 0.9393 1 B B3 6 0.0000 0.0000 0.3980 1 B B4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1412797
Rb2Zr(AgS2)2
data_[Rb4Zr2Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.1313] _cell_length_b [13.6837] _cell_length_c [6.1129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [21] _chemical_formula_structural [Rb2Zr(AgS2)2] _chemical_formula_sum '[Rb4 Zr2 Ag4 S8]' _cell_volume [512.8684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7400 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.5000 0.0000 1 S S4 8 0.2265 0.1057 0.2267 1 ]
ALEX_PBE
agm003464394
Ce(Pr2Ga)2
data_[Ce3Pr12Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0396] _cell_length_b [5.0396] _cell_length_c [30.7557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce(Pr2Ga)2] _chemical_formula_sum '[Ce3 Pr12 Ga6]' _cell_volume [676.4690] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 -0.0000 -0.0000 0.5000 1 Pr Pr1 6 0.0000 0.0000 0.1111 1 Pr Pr2 6 0.0000 0.0000 0.2960 1 Ga Ga3 6 0.0000 0.0000 0.4020 1 ]
ALEX_PBE
agm003938130
K2AgOs
data_[K8Ag4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4880] _cell_length_b [7.4880] _cell_length_c [7.4880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K2AgOs] _chemical_formula_sum '[K8 Ag4 Os4]' _cell_volume [419.8489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 K K1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1275346
SrHoCuS3
data_[Sr4Ho4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.8339] _cell_length_b [4.0295] _cell_length_c [11.4527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrHoCuS3] _chemical_formula_sum '[Sr4 Ho4 Cu4 S12]' _cell_volume [499.9705] _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 0.1861 0.7500 0.5010 1 Ho Ho1 4 0.0119 0.7500 0.1862 1 Cu Cu2 4 0.2451 0.2500 0.2855 1 S S3 4 0.0443 0.2500 0.3534 1 S S4 4 0.1035 0.7500 0.9349 1 S S5 4 0.2274 0.2500 0.6897 1 ]
ALEX_PBE
agm005112653
LaDy2Cu
data_[La3Dy6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7228] _cell_length_b [3.7228] _cell_length_c [29.3778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaDy2Cu] _chemical_formula_sum '[La3 Dy6 Cu3]' _cell_volume [352.6091] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5015 1 Dy Dy1 3 0.0000 0.0000 0.0636 1 Dy Dy2 3 0.0000 0.0000 0.2693 1 Cu Cu3 3 0.0000 0.0000 0.6657 1 ]
OQMD
513401
PuHg2As
data_[Pu4Hg8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2738] _cell_length_b [7.2738] _cell_length_c [7.2738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuHg2As] _chemical_formula_sum '[Pu4 Hg8 As4]' _cell_volume [384.8431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001361713
MgVGaIr
data_[Mg4V4Ga4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2027] _cell_length_b [6.2027] _cell_length_c [6.2027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgVGaIr] _chemical_formula_sum '[Mg4 V4 Ga4 Ir4]' _cell_volume [238.6430] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003868199
Mg2MnOs
data_[Mg4Mn2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4541] _cell_length_b [9.0486] _cell_length_c [2.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2MnOs] _chemical_formula_sum '[Mg4 Mn2 Os2]' _cell_volume [124.7406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004597097
K2Na3GaBr6
data_[K4Na6Ga2Br12] 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 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5075] _cell_length_b [4.4398] _cell_length_c [8.9617] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1175] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Na3GaBr6] _chemical_formula_sum '[K4 Na6 Ga2 Br12]' _cell_volume [752.7190] _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 0.1654 0.0000 0.3293 1 Na Na1 4 0.1658 0.0000 0.8336 1 Na Na2 2 0.0000 0.5000 0.5000 1 Ga Ga3 2 0.0000 0.5000 0.0000 1 Br Br4 4 0.0061 0.0000 0.7447 1 Br Br5 4 0.1605 0.5000 0.5970 1 Br Br6 4 0.1694 0.5000 0.0649 1 ]
ALEX_SCAN
agm004406872
KZr2Tc
data_[K1Zr2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2342] _cell_length_b [3.2342] _cell_length_c [10.0387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZr2Tc] _chemical_formula_sum '[K1 Zr2 Tc1]' _cell_volume [105.0029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.5000 0.5000 0.3471 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006133007
K4AsPd5
data_[K8As2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.1463] _cell_length_b [10.1463] _cell_length_c [5.9863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [K4AsPd5] _chemical_formula_sum '[K8 As2 Pd10]' _cell_volume [616.2769] _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 8 0.1021 0.2983 0.4581 1 As As1 2 0.0000 0.0000 0.2102 1 Pd Pd2 8 0.0558 0.1835 0.9594 1 Pd Pd3 2 0.0000 0.0000 0.6083 1 ]
ALEX_PBE
agm005829631
CsBaHg3
data_[Cs4Ba4Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6532] _cell_length_b [33.8463] _cell_length_c [5.1273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsBaHg3] _chemical_formula_sum '[Cs4 Ba4 Hg12]' _cell_volume [807.5105] _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 0.2965 0.7500 1 Ba Ba1 4 0.0000 0.4358 0.2500 1 Hg Hg2 4 0.0000 0.0221 0.2500 1 Hg Hg3 4 0.0000 0.1111 0.2500 1 Hg Hg4 4 0.0000 0.1594 0.7500 1 ]
QE_TB
JQE-101984
Tl2Au
data_[Tl2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4254] _cell_length_b [6.7026] _cell_length_c [4.9478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tl2Au] _chemical_formula_sum '[Tl2 Au1]' _cell_volume [146.7599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.2000 0.0000 1 Au Au1 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm004292907
TlSiRu2
data_[Tl1Si1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0133] _cell_length_b [3.7610] _cell_length_c [5.8183] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlSiRu2] _chemical_formula_sum '[Tl1 Si1 Ru2]' _cell_volume [64.1379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Ru Ru2 2 0.1454 0.0000 0.7901 1 ]
ALEX_PBE
agm004330719
ScAs2Au
data_[Sc1As2Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5414] _cell_length_b [3.7276] _cell_length_c [6.3404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScAs2Au] _chemical_formula_sum '[Sc1 As2 Au1]' _cell_volume [83.7001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 As As1 2 0.5000 0.5000 0.2111 1 Au Au2 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004654911
CaTb3(Pr3Sm)2
data_[Ca2Tb6Pr12Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3747] _cell_length_b [11.0432] _cell_length_c [12.0705] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb3(Pr3Sm)2] _chemical_formula_sum '[Ca2 Tb6 Pr12 Sm4]' _cell_volume [836.6146] _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 Tb Tb1 4 0.0000 0.1663 0.5000 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Pr Pr3 8 0.2454 0.3304 0.7457 1 Pr Pr4 4 0.2460 0.5000 0.2550 1 Sm Sm5 4 0.0000 0.3330 0.0000 1 ]
OQMD
404256
DyCu2Pd
data_[Dy4Cu8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3749] _cell_length_b [6.3749] _cell_length_c [6.3749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyCu2Pd] _chemical_formula_sum '[Dy4 Cu8 Pd4]' _cell_volume [259.0681] _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 [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006053706
Nd6HoTe8
data_[Nd24Ho4Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.6638] _cell_length_b [12.6638] _cell_length_c [12.6638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd6HoTe8] _chemical_formula_sum '[Nd24 Ho4 Te32]' _cell_volume [2030.8954] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 24 0.0000 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Te Te2 24 0.0000 0.0000 0.2484 1 Te Te3 8 0.2500 0.2500 0.2500 1 ]
MP
mp-865505
Lu2InAg
data_[Lu8In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2843] _cell_length_b [7.2843] _cell_length_c [7.2843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2InAg] _chemical_formula_sum '[Lu8 In4 Ag4]' _cell_volume [386.5096] _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 [ Lu Lu0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005279855
Fe4Te3Se
data_[Fe8Te6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6227] _cell_length_b [7.1908] _cell_length_c [13.2793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Fe4Te3Se] _chemical_formula_sum '[Fe8 Te6 Se2]' _cell_volume [345.9251] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.2489 0.7519 1 Fe Fe1 2 0.5000 0.0000 0.2539 1 Fe Fe2 2 0.5000 0.0000 0.7520 1 Te Te3 4 0.5000 0.2480 0.1122 1 Te Te4 2 0.0000 0.0000 0.3926 1 Se Se5 2 0.0000 0.0000 0.8734 1 ]
ALEX_PBE
agm002978245
Ta2Ga2Pd
data_[Ta4Ga4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4057] _cell_length_b [6.4057] _cell_length_c [4.0056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2Ga2Pd] _chemical_formula_sum '[Ta4 Ga4 Pd2]' _cell_volume [164.3617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1611 0.6611 0.5000 1 Ga Ga1 4 0.1382 0.3618 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003635463
LiNi2As
data_[Li2Ni4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5626] _cell_length_b [3.5626] _cell_length_c [8.5677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiNi2As] _chemical_formula_sum '[Li2 Ni4 As2]' _cell_volume [108.7438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2358 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.9454 1 As As3 2 0.0000 0.5000 0.6826 1 ]
ALEX_PBE
agm005134617
Pa2Al2GaRu5
data_[Pa4Al4Ga2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8619] _cell_length_b [9.8619] _cell_length_c [3.4527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pa2Al2GaRu5] _chemical_formula_sum '[Pa4 Al4 Ga2 Ru10]' _cell_volume [335.8016] _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 [ Pa Pa0 4 0.1763 0.3237 0.0000 1 Al Al1 4 0.1235 0.6235 0.0000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ru Ru3 8 0.0852 0.8013 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004274528
TaHgSe2
data_[Ta2Hg2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6813] _cell_length_b [6.9823] _cell_length_c [3.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaHgSe2] _chemical_formula_sum '[Ta2 Hg2 Se4]' _cell_volume [157.0457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm003432831
CeTh2C3
data_[Ce4Th8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.5840] _cell_length_b [7.2244] _cell_length_c [5.7655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CeTh2C3] _chemical_formula_sum '[Ce4 Th8 C12]' _cell_volume [524.1518] _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 0.1641 0.0256 1 Th Th1 8 0.1650 0.3308 0.5272 1 C C2 8 0.1649 0.3316 0.9653 1 C C3 4 0.0000 0.1620 0.4473 1 ]
ALEX_PBE
agm003538618
AcNd2Ag9
data_[Ac3Nd6Ag27] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8241] _cell_length_b [5.8241] _cell_length_c [27.8707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcNd2Ag9] _chemical_formula_sum '[Ac3 Nd6 Ag27]' _cell_volume [818.7235] _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 0.1478 1 Ag Ag2 18 0.0013 0.5006 0.9158 1 Ag Ag3 6 0.0000 0.0000 0.3327 1 Ag Ag4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001587192
RbHfGeAs2
data_[Rb1Hf1Ge1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3920] _cell_length_b [5.3920] _cell_length_c [5.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHfGeAs2] _chemical_formula_sum '[Rb1 Hf1 Ge1 As2]' _cell_volume [157.3256] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003440538
La2Tb4Y
data_[La4Tb8Y2] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5697] _cell_length_b [5.5697] _cell_length_c [17.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Tb4Y] _chemical_formula_sum '[La4 Tb8 Y2]' _cell_volume [542.1883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.1769 1 La La1 4 0.0000 0.0000 0.3751 1 Tb Tb2 4 0.0000 0.5000 0.0000 1 Y Y3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1594194
Lu2Cr
data_[Lu16Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.2229] _cell_length_b [8.2229] _cell_length_c [8.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Lu2Cr] _chemical_formula_sum '[Lu16 Cr8]' _cell_volume [556.0095] _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 [ Lu Lu0 16 0.1250 0.1250 0.1250 1 Cr Cr1 8 0.0000 0.0000 0.5000 1 ]
OQMD
1476220
Li4NbSi2
data_[Li8Nb2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7577] _cell_length_b [10.9843] _cell_length_c [4.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li4NbSi2] _chemical_formula_sum '[Li8 Nb2 Si4]' _cell_volume [238.1117] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2635 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Nb Nb3 2 0.0000 0.0000 0.0000 1 Si Si4 4 0.0000 0.3900 0.5000 1 ]
ALEX_PBE
agm001322832
PrCdCuSn
data_[Pr4Cd4Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1727] _cell_length_b [7.1727] _cell_length_c [7.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrCdCuSn] _chemical_formula_sum '[Pr4 Cd4 Cu4 Sn4]' _cell_volume [369.0208] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004822551
Th4IrPdSe2
data_[Th4Ir1Pd1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1455] _cell_length_b [4.1614] _cell_length_c [7.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0007] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4IrPdSe2] _chemical_formula_sum '[Th4 Ir1 Pd1 Se2]' _cell_volume [217.1420] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2526 0.5000 0.2298 1 Th Th1 2 0.2639 0.0000 0.7754 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 Se Se4 1 0.0000 0.5000 0.5000 1 Se Se5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004353352
ScTa2Cr
data_[Sc2Ta4Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2667] _cell_length_b [4.7521] _cell_length_c [9.0747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ScTa2Cr] _chemical_formula_sum '[Sc2 Ta4 Cr2]' _cell_volume [140.8736] _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 0.0000 0.5000 0.7235 1 Ta Ta1 2 0.0000 0.0000 0.0156 1 Ta Ta2 2 0.0000 0.5000 0.2741 1 Cr Cr3 2 0.0000 0.0000 0.4868 1 ]
ALEX_PBE
agm005264250
SrTbEuWO6
data_[Sr4Tb4Eu4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4172] _cell_length_b [8.4172] _cell_length_c [8.4172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTbEuWO6] _chemical_formula_sum '[Sr4 Tb4 Eu4 W4 O24]' _cell_volume [596.3420] _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 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Eu Eu2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.5000 1 O O4 24 0.0000 0.0000 0.2637 1 ]
ALEX_PBE
agm003604781
MgZrTi
data_[Mg4Zr4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1800] _cell_length_b [14.3349] _cell_length_c [4.2286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgZrTi] _chemical_formula_sum '[Mg4 Zr4 Ti4]' _cell_volume [253.3804] _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 0.2493 0.7500 1 Zr Zr1 4 0.0000 0.0764 0.2500 1 Ti Ti2 4 0.0000 0.4297 0.2500 1 ]
ALEX_PBE
agm005244585
SrMnInWO6
data_[Sr4Mn4In4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1154] _cell_length_b [8.1154] _cell_length_c [8.1154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrMnInWO6] _chemical_formula_sum '[Sr4 Mn4 In4 W4 O24]' _cell_volume [534.4739] _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 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.5000 1 O O4 24 0.0000 0.0000 0.2598 1 ]
ALEX_PBE
agm001390072
SmTmZrSc
data_[Sm4Tm4Zr4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5837] _cell_length_b [7.5837] _cell_length_c [7.5837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmZrSc] _chemical_formula_sum '[Sm4 Tm4 Zr4 Sc4]' _cell_volume [436.1630] _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 Tm Tm1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 Sc Sc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004522835
Ac2MgSi3Rh4
data_[Ac2Mg1Si3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2367] _cell_length_b [4.2367] _cell_length_c [10.6213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2MgSi3Rh4] _chemical_formula_sum '[Ac2 Mg1 Si3 Rh4]' _cell_volume [190.6485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2485 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.8818 1 Si Si3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.6416 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002531598
HgMoRh3
data_[Hg1Mo1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7614] _cell_length_b [4.7614] _cell_length_c [4.7614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgMoRh3] _chemical_formula_sum '[Hg1 Mo1 Rh3]' _cell_volume [107.9455] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001306726
LiDyMgSi
data_[Li4Dy4Mg4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7680] _cell_length_b [6.7680] _cell_length_c [6.7680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiDyMgSi] _chemical_formula_sum '[Li4 Dy4 Mg4 Si4]' _cell_volume [310.0180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004014774
AlAgPt2
data_[Al2Ag2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1885] _cell_length_b [2.8821] _cell_length_c [4.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlAgPt2] _chemical_formula_sum '[Al2 Ag2 Pt4]' _cell_volume [125.9387] _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 2 0.2593 0.0000 0.8301 1 Ag Ag1 2 0.0147 0.5000 0.4580 1 Pt Pt2 2 0.2469 0.5000 0.2905 1 Pt Pt3 2 0.4791 0.5000 0.9215 1 ]
OQMD
1556681
NaRhO4
data_[Na2Rh2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8931] _cell_length_b [6.8941] _cell_length_c [3.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaRhO4] _chemical_formula_sum '[Na2 Rh2 O8]' _cell_volume [145.3765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Rh Rh1 2 0.0000 0.5000 0.0000 1 O O2 4 0.0000 0.2400 0.0000 1 O O3 4 0.1821 0.5000 0.5000 1 ]
ALEX_PBE
agm004020404
Zn2SeBr
data_[Zn4Se2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3126] _cell_length_b [5.3457] _cell_length_c [6.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zn2SeBr] _chemical_formula_sum '[Zn4 Se2 Br2]' _cell_volume [180.8611] _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 [ Zn Zn0 2 0.0000 0.0000 0.8878 1 Zn Zn1 2 0.5000 0.0000 0.2976 1 Se Se2 2 0.5000 0.0000 0.9023 1 Br Br3 2 0.0000 0.0000 0.4113 1 ]