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8.78k
MP
mp-557902
K3Mo2BrO7
data_[K6Mo4Br2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1556] _cell_length_b [6.1556] _cell_length_c [15.9339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K3Mo2BrO7] _chemical_formula_sum '[K6 Mo4 Br2 O14]' _cell_volume [522.8713] _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 0.3333 0.6667 0.9585 1 K K1 2 0.3333 0.6667 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.1304 1 Br Br3 2 0.3333 0.6667 0.7500 1 O O4 12 0.1555 0.3110 0.0918 1 O O5 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm005783232
PaAuO6
data_[Pa2Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4940] _cell_length_b [6.4953] _cell_length_c [7.0050] _cell_angle_alpha [91.2263] _cell_angle_beta [91.1214] _cell_angle_gamma [91.6372] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PaAuO6] _chemical_formula_sum '[Pa2 Au2 O12]' _cell_volume [295.2265] _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 2 0.0721 0.9286 0.7499 1 Au Au1 1 0.0000 0.5000 0.5000 1 Au Au2 1 0.5000 0.0000 0.0000 1 O O3 2 0.0064 0.1948 0.5584 1 O O4 2 0.0491 0.6123 0.7690 1 O O5 2 0.1947 0.0063 0.0586 1 O O6 2 0.3881 0.9562 0.7304 1 O O7 2 0.4217 0.4516 0.2941 1 O O8 2 0.4670 0.4232 0.7885 1 ]
ALEX_PBE
agm003592341
Sm(CdAg)4
data_[Sm2Cd8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.0160] _cell_length_b [9.0160] _cell_length_c [4.9394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sm(CdAg)4] _chemical_formula_sum '[Sm2 Cd8 Ag8]' _cell_volume [401.5089] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0817 0.3587 0.0000 1 Ag Ag2 8 0.1104 0.2030 0.5000 1 ]
MP
mp-756207
LiCoGeO4
data_[Li2Co2Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.1182] _cell_length_b [5.7161] _cell_length_c [8.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [129.3754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [LiCoGeO4] _chemical_formula_sum '[Li2 Co2 Ge2 O8]' _cell_volume [182.1570] _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 0.7468 0.3393 0.2510 1 Co Co1 2 0.9923 0.1722 0.9969 1 Ge Ge2 2 0.5002 0.1516 0.5006 1 O O3 2 0.1427 0.2881 0.2630 1 O O4 2 0.3818 0.1318 0.0240 1 O O5 2 0.6671 0.3220 0.7352 1 O O6 2 0.8240 0.1270 0.4790 1 ]
ALEX_SCAN
agm002350369
Ho(Co3P2)2
data_[Ho1Co6P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.4389] _cell_length_b [6.4389] _cell_length_c [3.4786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ho(Co3P2)2] _chemical_formula_sum '[Ho1 Co6 P4]' _cell_volume [124.9005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0680 0.5340 0.0000 1 Co Co2 3 0.4047 0.2023 0.5000 1 P P3 3 0.1918 0.3836 0.5000 1 P P4 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004337769
BaCr2As
data_[Ba1Cr2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1023] _cell_length_b [4.6514] _cell_length_c [5.2700] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaCr2As] _chemical_formula_sum '[Ba1 Cr2 As1]' _cell_volume [100.1788] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.5000 0.5000 1 Cr Cr1 2 0.3374 0.0000 0.1089 1 As As2 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-340605
CdSe
data_[Cd2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0648] _cell_length_b [5.7485] _cell_length_c [4.0648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdSe] _chemical_formula_sum '[Cd2 Se2]' _cell_volume [94.9802] _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 [ Cd Cd0 2 0.0000 0.0000 0.0500 1 Se Se1 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003688844
Y6Ho12Al
data_[Y18Ho36Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1481] _cell_length_b [12.1481] _cell_length_c [13.9767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y6Ho12Al] _chemical_formula_sum '[Y18 Ho36 Al3]' _cell_volume [1786.2983] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 18 0.0350 0.5945 0.7087 1 Ho Ho1 18 0.0473 0.8667 0.8101 1 Ho Ho2 18 0.0699 0.1987 0.4059 1 Al Al3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004474634
Cs2CdMoF6
data_[Cs4Cd2Mo2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3580] _cell_length_b [6.3580] _cell_length_c [9.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2CdMoF6] _chemical_formula_sum '[Cs4 Cd2 Mo2 F12]' _cell_volume [396.9974] _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 Cd Cd1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2412 0.2412 0.5000 1 F F4 4 0.0000 0.0000 0.2228 1 ]
ALEX_PBE
agm003829518
KSb2Os
data_[K1Sb2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9086] _cell_length_b [5.1500] _cell_length_c [7.1299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [KSb2Os] _chemical_formula_sum '[K1 Sb2 Os1]' _cell_volume [106.8002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.0000 0.5010 1 Sb Sb1 1 0.0000 0.0000 0.0426 1 Sb Sb2 1 0.0000 0.5000 0.7890 1 Os Os3 1 0.0000 0.5000 0.1674 1 ]
ALEX_PBE
agm004785865
Cs2CoSbO4
data_[Cs4Co2Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.6254] _cell_length_b [8.2382] _cell_length_c [6.1968] _cell_angle_alpha [90.0000] _cell_angle_beta [131.0361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Cs2CoSbO4] _chemical_formula_sum '[Cs4 Co2 Sb2 O8]' _cell_volume [332.1435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0031 0.5000 1 Cs Cs1 2 0.0000 0.2561 0.0000 1 Co Co2 2 0.0000 0.4851 0.5000 1 Sb Sb3 2 0.0000 0.7505 0.0000 1 O O4 4 0.0954 0.6024 0.8545 1 O O5 4 0.2313 0.3440 0.6296 1 ]
ALEX_PBE
agm004626473
K3Er2NpO6
data_[K6Er4Np2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0486] _cell_length_b [10.4774] _cell_length_c [6.5900] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Er2NpO6] _chemical_formula_sum '[K6 Er4 Np2 O12]' _cell_volume [397.6104] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1678 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.3334 0.0000 1 Np Np3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2316 0.1699 0.1852 1 O O5 4 0.2220 0.5000 0.1852 1 ]
ALEX_PBE
agm005146999
TmPa2PN5
data_[Tm2Pa4P2N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5797] _cell_length_b [6.5797] _cell_length_c [5.3534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [TmPa2PN5] _chemical_formula_sum '[Tm2 Pa4 P2 N10]' _cell_volume [231.7585] _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 0.0000 0.0000 1 Pa Pa1 4 0.1753 0.6753 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 N N3 8 0.1394 0.3606 0.2340 1 N N4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001978008
EuTm2Lu
data_[Eu3Tm6Lu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4826] _cell_length_b [3.4826] _cell_length_c [37.1000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuTm2Lu] _chemical_formula_sum '[Eu3 Tm6 Lu3]' _cell_volume [389.6915] _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 [ Eu Eu0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.0922 1 Lu Lu2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004681794
Zr3TiNb3N8
data_[Zr9Ti3Nb9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2813] _cell_length_b [6.2813] _cell_length_c [15.6045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr3TiNb3N8] _chemical_formula_sum '[Zr9 Ti3 Nb9 N24]' _cell_volume [533.1893] _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 [ Zr Zr0 9 0.0000 0.5000 0.5000 1 Ti Ti1 3 -0.0000 -0.0000 0.0000 1 Nb Nb2 9 0.0000 0.5000 0.0000 1 N N3 18 0.0116 0.5058 0.7446 1 N N4 6 0.0000 0.0000 0.2510 1 ]
ALEX_PBE
agm004661147
Ba2Pm(CuO2)3
data_[Ba2Pm1Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9140] _cell_length_b [3.9140] _cell_length_c [12.1794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2Pm(CuO2)3] _chemical_formula_sum '[Ba2 Pm1 Cu3 O6]' _cell_volume [186.5824] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.5000 0.5000 0.1945 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.0000 0.3627 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.5000 0.3755 1 O O5 2 0.0000 0.0000 0.1486 1 ]
ALEX_PBE
agm003463972
Th4TlPt2
data_[Th12Tl3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3682] _cell_length_b [4.3682] _cell_length_c [38.1807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th4TlPt2] _chemical_formula_sum '[Th12 Tl3 Pt6]' _cell_volume [630.9337] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.1093 1 Th Th1 6 0.0000 0.0000 0.3017 1 Tl Tl2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.4027 1 ]
ALEX_PBE
agm005635668
Ba2Sn3Hg
data_[Ba4Sn6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7739] _cell_length_b [4.9816] _cell_length_c [8.1610] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8968] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ba2Sn3Hg] _chemical_formula_sum '[Ba4 Sn6 Hg2]' _cell_volume [404.1755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0639 0.5000 0.8086 1 Ba Ba1 2 0.4452 0.0000 0.2010 1 Sn Sn2 2 0.1579 0.0000 0.1978 1 Sn Sn3 2 0.3330 0.5000 0.7852 1 Sn Sn4 2 0.3340 0.5000 0.4193 1 Hg Hg5 2 0.1661 0.0000 0.5881 1 ]
ALEX_PBE
agm001260999
AcHgPt
data_[Ac1Hg1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.8105] _cell_length_b [4.8105] _cell_length_c [4.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcHgPt] _chemical_formula_sum '[Ac1 Hg1 Pt1]' _cell_volume [80.8768] _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 1 0.6667 0.3333 0.5000 1 Hg Hg1 1 0.3333 0.6667 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003705277
LaY3Er
data_[La4Y12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9103] _cell_length_b [3.5982] _cell_length_c [15.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0547] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaY3Er] _chemical_formula_sum '[La4 Y12 Er4]' _cell_volume [656.4772] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0505 0.5000 0.3479 1 Y Y1 4 0.0521 0.0000 0.8515 1 Y Y2 4 0.1493 0.5000 0.0493 1 Y Y3 4 0.1518 0.0000 0.5522 1 Er Er4 4 0.2494 0.0000 0.2475 1 ]
ALEX_PBE
agm005422240
K4AlIr
data_[K16Al4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1936] _cell_length_b [9.1936] _cell_length_c [9.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K4AlIr] _chemical_formula_sum '[K16 Al4 Ir4]' _cell_volume [777.0721] _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 16 0.1264 0.3736 0.8736 1 Al Al1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001907278
Pm2Zr
data_[Pm4Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4324] _cell_length_b [3.4324] _cell_length_c [15.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm2Zr] _chemical_formula_sum '[Pm4 Zr2]' _cell_volume [179.3252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3450 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001489547
MgBeCuP2
data_[Mg1Be1Cu1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6270] _cell_length_b [4.6270] _cell_length_c [4.4751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgBeCuP2] _chemical_formula_sum '[Mg1 Be1 Cu1 P2]' _cell_volume [95.8062] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1091545
CuPOsO
data_[Cu2P2Os2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.4063] _cell_length_b [5.7627] _cell_length_c [5.5175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CuPOsO] _chemical_formula_sum '[Cu2 P2 Os2 O2]' _cell_volume [108.3061] _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 [ Cu Cu0 2 0.0000 0.3966 0.9807 1 P P1 2 0.0000 0.2217 0.3682 1 Os Os2 2 0.5000 0.0326 0.5603 1 O O3 2 0.5000 0.2555 0.8448 1 ]
MP
mp-1246599
NaPdN
data_[Na2Pd2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1163] _cell_length_b [3.1163] _cell_length_c [10.5466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [NaPdN] _chemical_formula_sum '[Na2 Pd2 N2]' _cell_volume [88.6969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2504 1 Pd Pd1 2 0.0000 0.0000 0.0010 1 N N2 2 0.3333 0.6667 0.5932 1 ]
MP
mp-1096267
CaPbAu2
data_[Ca2Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.0935] _cell_length_b [11.5952] _cell_length_c [18.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaPbAu2] _chemical_formula_sum '[Ca2 Pb2 Au4]' _cell_volume [2350.9365] _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 Pb Pb1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.2454 0.0000 0.0000 1 ]
ALEX_PBE
agm004937196
Tb2AsPPt6
data_[Tb4As2P2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5655] _cell_length_b [8.3023] _cell_length_c [8.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Tb2AsPPt6] _chemical_formula_sum '[Tb4 As2 P2 Pt12]' _cell_volume [388.6538] _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 0.2484 0.7415 1 As As1 2 0.0000 0.5000 0.2867 1 P P2 2 0.0000 0.0000 0.2543 1 Pt Pt3 4 0.0000 0.2526 0.1286 1 Pt Pt4 4 0.2476 0.0000 0.4753 1 Pt Pt5 4 0.2484 0.5000 0.9933 1 ]
ALEX_PBE
agm001659705
NaIn2SbH
data_[Na1In2Sb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8455] _cell_length_b [4.8455] _cell_length_c [4.7139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaIn2SbH] _chemical_formula_sum '[Na1 In2 Sb1 H1]' _cell_volume [110.6794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002871564
Ca2GeO
data_[Ca8Ge4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7727] _cell_length_b [6.7727] _cell_length_c [8.2757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2GeO] _chemical_formula_sum '[Ca8 Ge4 O4]' _cell_volume [379.5971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1488 0.2500 0.6250 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1630093
LuTiSnC
data_[Lu2Ti2Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3235] _cell_length_b [3.3235] _cell_length_c [14.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuTiSnC] _chemical_formula_sum '[Lu2 Ti2 Sn2 C2]' _cell_volume [140.5457] _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 [ Lu Lu0 2 0.6667 0.3333 0.6776 1 Ti Ti1 2 0.3333 0.6667 0.8424 1 Sn Sn2 1 0.3333 0.6667 0.5000 1 Sn Sn3 1 0.6667 0.3333 0.0000 1 C C4 2 0.0000 0.0000 0.2278 1 ]
OQMD
1610022
Zr2Cr
data_[Zr16Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6835] _cell_length_b [5.6835] _cell_length_c [18.5565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zr2Cr] _chemical_formula_sum '[Zr16 Cr8]' _cell_volume [519.1156] _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 [ Zr Zr0 6 0.0000 0.5000 0.0000 1 Zr Zr1 6 0.1614 0.3228 0.2500 1 Zr Zr2 4 0.3333 0.6667 0.1256 1 Cr Cr3 4 0.0000 0.0000 0.0952 1 Cr Cr4 4 0.3333 0.6667 0.6564 1 ]
ALEX_PBE
agm005905486
Ho3TmIr3
data_[Ho9Tm3Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.5845] _cell_length_b [9.5845] _cell_length_c [5.8972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho3TmIr3] _chemical_formula_sum '[Ho9 Tm3 Ir9]' _cell_volume [469.1500] _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 9 0.0000 0.5000 0.5000 1 Tm Tm1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004826452
CeDy2HoSe4
data_[Ce1Dy2Ho1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1105] _cell_length_b [4.0716] _cell_length_c [7.1329] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeDy2HoSe4] _chemical_formula_sum '[Ce1 Dy2 Ho1 Se4]' _cell_volume [195.1718] _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 Dy Dy1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.0000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2432 0.0000 0.7419 1 Se Se5 2 0.2478 0.5000 0.2548 1 ]
ALEX_SCAN
agm001570367
Cs2BaSiW
data_[Cs2Ba1Si1W1] 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 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.7927] _cell_length_b [6.7927] _cell_length_c [5.2621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2BaSiW] _chemical_formula_sum '[Cs2 Ba1 Si1 W1]' _cell_volume [242.7973] _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 2 0.0000 0.5000 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003358858
Y3Ga2Ni9
data_[Y6Ga4Ni18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9911] _cell_length_b [8.7242] _cell_length_c [12.1749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3Ga2Ni9] _chemical_formula_sum '[Y6 Ga4 Ni18]' _cell_volume [423.9183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.1972 1 Y Y1 2 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.2142 0.0000 1 Ni Ni3 8 0.0000 0.2772 0.3816 1 Ni Ni4 8 0.0000 0.3503 0.1799 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004121047
Ba2ZrHg
data_[Ba6Zr3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8505] _cell_length_b [3.8505] _cell_length_c [33.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2ZrHg] _chemical_formula_sum '[Ba6 Zr3 Hg3]' _cell_volume [436.3637] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2511 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004651028
Ce2Pu3NbN6
data_[Ce4Pu6Nb2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9774] _cell_length_b [10.3608] _cell_length_c [5.9036] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5842] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pu3NbN6] _chemical_formula_sum '[Ce4 Pu6 Nb2 N12]' _cell_volume [344.4629] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3333 0.0000 1 Pu Pu1 4 0.0000 0.1657 0.5000 1 Pu Pu2 2 0.0000 0.5000 0.5000 1 Nb Nb3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2381 0.1554 0.2480 1 N N5 4 0.2289 0.0000 0.7483 1 ]
ALEX_PBE
agm004682615
Li3In3GaO8
data_[Li9In9Ga3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3741] _cell_length_b [6.3741] _cell_length_c [14.8440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3In3GaO8] _chemical_formula_sum '[Li9 In9 Ga3 O24]' _cell_volume [522.2988] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.0000 1 In In1 9 0.0000 0.5000 0.5000 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 O O3 18 0.0270 0.5135 0.2418 1 O O4 6 0.0000 0.0000 0.2473 1 ]
ALEX_PBE
agm004522390
Pa2CrSi4Ir3
data_[Pa2Cr1Si4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [9.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pa2CrSi4Ir3] _chemical_formula_sum '[Pa2 Cr1 Si4 Ir3]' _cell_volume [168.1509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.7509 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.1336 1 Si Si3 1 0.0000 0.0000 0.5000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Ir Ir5 2 0.0000 0.5000 0.3725 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004894569
CaCr(NiH4)2
data_[Ca3Cr3Ni6H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.5854] _cell_length_b [4.5854] _cell_length_c [15.9111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaCr(NiH4)2] _chemical_formula_sum '[Ca3 Cr3 Ni6 H24]' _cell_volume [289.7200] _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 [ Ca Ca0 3 -0.0000 0.0000 0.5000 1 Cr Cr1 3 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.2957 1 H H3 18 0.0043 0.7012 0.6165 1 H H4 6 0.0000 0.0000 0.1971 1 ]
ALEX_SCAN
agm002247726
HoAg2Hg
data_[Ho4Ag8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8111] _cell_length_b [6.8111] _cell_length_c [6.8111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoAg2Hg] _chemical_formula_sum '[Ho4 Ag8 Hg4]' _cell_volume [315.9704] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004444120
FeTe
data_[Fe4Te4] 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 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.7077] _cell_length_b [6.7077] _cell_length_c [4.5113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [FeTe] _chemical_formula_sum '[Fe4 Te4]' _cell_volume [202.9797] _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 [ Fe Fe0 4 0.1274 0.1274 0.5000 1 Te Te1 4 0.2396 0.7604 0.5000 1 ]
ALEX_PBE
agm003798297
CuPOs
data_[Cu1P1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8551] _cell_length_b [2.8551] _cell_length_c [5.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CuPOs] _chemical_formula_sum '[Cu1 P1 Os1]' _cell_volume [40.6383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.9824 1 P P1 1 0.3333 0.6667 0.6562 1 Os Os2 1 0.6667 0.3333 0.3613 1 ]
ALEX_PBE
agm004072528
BeAlP2
data_[Be2Al2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9919] _cell_length_b [3.4479] _cell_length_c [5.9151] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeAlP2] _chemical_formula_sum '[Be2 Al2 P4]' _cell_volume [114.1202] _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 [ Be Be0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 P P2 4 0.2308 0.5000 0.7259 1 ]
ALEX_PBE
agm005547026
LaNd6
data_[La2Nd12] 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 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.7299] _cell_length_b [6.7299] _cell_length_c [11.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [LaNd6] _chemical_formula_sum '[La2 Nd12]' _cell_volume [514.6998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Nd Nd1 8 0.1683 0.3317 0.6382 1 Nd Nd2 4 0.0000 0.0000 0.1390 1 ]
ALEX_PBE
agm006069162
La5NdN4
data_[La10Nd2N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2200] _cell_length_b [3.6852] _cell_length_c [7.6405] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5NdN4] _chemical_formula_sum '[La10 Nd2 N8]' _cell_volume [445.9925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1563 0.0000 0.2990 1 La La1 4 0.1634 0.0000 0.8489 1 La La2 2 0.0000 0.5000 0.5000 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 N N4 4 0.0020 0.0000 0.2505 1 N N5 4 0.1652 0.5000 0.0789 1 ]
OQMD
1739896
KMnO2
data_[K3Mn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1542] _cell_length_b [3.1542] _cell_length_c [17.8206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMnO2] _chemical_formula_sum '[K3 Mn3 O6]' _cell_volume [153.5447] _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 [ K K0 3 0.0000 0.0000 0.0000 1 Mn Mn1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.2241 1 ]
ALEX_PBE
agm004231256
YCuOs2
data_[Y1Cu1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1119] _cell_length_b [4.5974] _cell_length_c [4.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YCuOs2] _chemical_formula_sum '[Y1 Cu1 Os2]' _cell_volume [65.9459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002930285
Li2Sc2Pb
data_[Li4Sc4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4547] _cell_length_b [3.4547] _cell_length_c [18.8910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Sc2Pb] _chemical_formula_sum '[Li4 Sc4 Pb2]' _cell_volume [225.4672] _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 0.5000 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.3935 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003348469
Ho3(ScTl3)2
data_[Ho6Sc4Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6694] _cell_length_b [4.6694] _cell_length_c [28.2978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho3(ScTl3)2] _chemical_formula_sum '[Ho6 Sc4 Tl12]' _cell_volume [616.9962] _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 [ Ho Ho0 4 0.0000 0.0000 0.1976 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.4496 1 Tl Tl3 8 0.0000 0.5000 0.1129 1 Tl Tl4 4 0.0000 0.0000 0.3053 1 ]
ALEX_SCAN
agm001731773
CsSbSN2
data_[Cs1Sb1S1N2] 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 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3809] _cell_length_b [4.3809] _cell_length_c [5.1191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSbSN2] _chemical_formula_sum '[Cs1 Sb1 S1 N2]' _cell_volume [98.2475] _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 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004376082
LiTlTe2
data_[Li1Tl1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1130] _cell_length_b [4.1130] _cell_length_c [7.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTlTe2] _chemical_formula_sum '[Li1 Tl1 Te2]' _cell_volume [120.7308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.8979 1 Tl Tl1 1 0.5000 0.5000 0.4493 1 Te Te2 1 0.0000 0.0000 0.2984 1 Te Te3 1 0.5000 0.5000 0.8544 1 ]
ALEX_PBE
agm001329462
HfMgZrCd
data_[Hf4Mg4Zr4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0064] _cell_length_b [7.0064] _cell_length_c [7.0064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMgZrCd] _chemical_formula_sum '[Hf4 Mg4 Zr4 Cd4]' _cell_volume [343.9390] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002964868
Ca2Au2Br
data_[Ca4Au4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4220] _cell_length_b [8.4220] _cell_length_c [3.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2Au2Br] _chemical_formula_sum '[Ca4 Au4 Br2]' _cell_volume [260.8980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1773 0.6773 0.5000 1 Au Au1 4 0.1184 0.3816 0.0000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004228379
SrZrMn
data_[Sr2Zr2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4612] _cell_length_b [3.4612] _cell_length_c [12.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrZrMn] _chemical_formula_sum '[Sr2 Zr2 Mn2]' _cell_volume [144.8924] _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 0.6551 1 Zr Zr1 2 0.0000 0.0000 0.3818 1 Mn Mn2 2 0.0000 0.0000 0.9632 1 ]
ALEX_PBE
agm004885192
KHf(CuBr4)2
data_[K1Hf1Cu2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7426] _cell_length_b [7.0308] _cell_length_c [8.9726] _cell_angle_alpha [71.6141] _cell_angle_beta [81.8030] _cell_angle_gamma [83.7420] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KHf(CuBr4)2] _chemical_formula_sum '[K1 Hf1 Cu2 Br8]' _cell_volume [398.5922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.4980 0.9769 0.6788 1 Br Br3 2 0.1141 0.0037 0.2700 1 Br Br4 2 0.1418 0.3447 0.8585 1 Br Br5 2 0.3523 0.8091 0.9387 1 Br Br6 2 0.4935 0.2727 0.4627 1 ]
ALEX_PBE
agm004794335
Pm4AlCdAg2
data_[Pm12Al3Cd3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3079] _cell_length_b [5.3079] _cell_length_c [26.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4AlCdAg2] _chemical_formula_sum '[Pm12 Al3 Cd3 Ag6]' _cell_volume [637.1911] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1272 1 Pm Pm1 6 0.0000 0.0000 0.3775 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 Ag Ag4 6 0.0000 0.0000 0.2517 1 ]
ALEX_PBE
agm005134004
Tb5Sn2RuRh2
data_[Tb10Sn4Ru2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.6134] _cell_length_b [11.6134] _cell_length_c [3.5397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb5Sn2RuRh2] _chemical_formula_sum '[Tb10 Sn4 Ru2 Rh4]' _cell_volume [477.4005] _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 8 0.0645 0.8052 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Sn Sn2 4 0.1788 0.3212 0.0000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.1367 0.6367 0.0000 1 ]
ALEX_PBE
agm004671656
Sm3GeB2Pt9
data_[Sm3Ge1B2Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7953] _cell_length_b [5.7953] _cell_length_c [9.2122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sm3GeB2Pt9] _chemical_formula_sum '[Sm3 Ge1 B2 Pt9]' _cell_volume [267.9393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.3333 0.6667 0.6069 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.1490 1 Pt Pt4 6 0.1657 0.3314 0.2892 1 Pt Pt5 3 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001529196
NbAlCrTe2
data_[Nb1Al1Cr1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3274] _cell_length_b [5.3274] _cell_length_c [5.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbAlCrTe2] _chemical_formula_sum '[Nb1 Al1 Cr1 Te2]' _cell_volume [141.9115] _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 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005920050
NaZn9Pd2
data_[Na4Zn36Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.6033] _cell_length_b [10.6033] _cell_length_c [7.0435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NaZn9Pd2] _chemical_formula_sum '[Na4 Zn36 Pd8]' _cell_volume [791.9072] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Zn Zn1 32 0.1211 0.2096 0.8049 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm005683464
OsPdRh2
data_[Os1Pd1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7279] _cell_length_b [2.7279] _cell_length_c [7.7923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsPdRh2] _chemical_formula_sum '[Os1 Pd1 Rh2]' _cell_volume [57.9868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.5000 0.5000 0.2373 1 ]
ALEX_PBE
agm001117124
UTi2Al
data_[U1Ti2Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3413] _cell_length_b [3.3413] _cell_length_c [6.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UTi2Al] _chemical_formula_sum '[U1 Ti2 Al1]' _cell_volume [70.7198] _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 [ U U0 1 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.5000 0.5000 0.2376 1 Al Al2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003669246
Ba4Sr7Ac
data_[Ba8Sr14Ac2] 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 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9338] _cell_length_b [6.6983] _cell_length_c [15.4172] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7521] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba4Sr7Ac] _chemical_formula_sum '[Ba8 Sr14 Ac2]' _cell_volume [1384.8985] _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 0.0540 0.0000 0.7836 1 Ba Ba1 4 0.1541 0.5000 0.2585 1 Sr Sr2 4 0.1031 0.5000 0.6258 1 Sr Sr3 4 0.1403 0.0000 0.4731 1 Sr Sr4 4 0.2287 0.5000 0.9103 1 Sr Sr5 2 0.0000 0.5000 0.0000 1 Ac Ac6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004362507
LaZrTc2
data_[La1Zr1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.1721] _cell_length_b [4.1123] _cell_length_c [6.7696] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3064] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LaZrTc2] _chemical_formula_sum '[La1 Zr1 Tc2]' _cell_volume [86.8813] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5750 0.5000 0.7877 1 Zr Zr1 1 0.9086 0.0000 0.4287 1 Tc Tc2 1 0.0764 0.0000 0.0678 1 Tc Tc3 1 0.4400 0.5000 0.2157 1 ]
ALEX_PBE
agm002563441
SiOs3O
data_[Si1Os3O1] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0596] _cell_length_b [4.0596] _cell_length_c [4.0596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiOs3O] _chemical_formula_sum '[Si1 Os3 O1]' _cell_volume [66.9013] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Os Os1 3 0.0000 0.5000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002850580
CaMg2Au
data_[Ca4Mg8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3203] _cell_length_b [4.3203] _cell_length_c [21.7828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaMg2Au] _chemical_formula_sum '[Ca4 Mg8 Au4]' _cell_volume [406.5811] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Mg Mg1 8 0.2221 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004241402
MgAgTe
data_[Mg1Ag1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5034] _cell_length_b [3.5034] _cell_length_c [6.3749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MgAgTe] _chemical_formula_sum '[Mg1 Ag1 Te1]' _cell_volume [67.7599] _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 [ Mg Mg0 1 0.3333 0.6667 0.6849 1 Ag Ag1 1 0.0000 0.0000 0.9857 1 Te Te2 1 0.6667 0.3333 0.3294 1 ]
ALEX_PBE
agm004352516
ZrTlSi2
data_[Zr2Tl2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2233] _cell_length_b [4.2233] _cell_length_c [8.6122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrTlSi2] _chemical_formula_sum '[Zr2 Tl2 Si4]' _cell_volume [153.6065] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005748327
NpHgCl6
data_[Np1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7769] _cell_length_b [6.8352] _cell_length_c [6.8537] _cell_angle_alpha [77.0800] _cell_angle_beta [63.6012] _cell_angle_gamma [70.2368] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NpHgCl6] _chemical_formula_sum '[Np1 Hg1 Cl6]' _cell_volume [266.6040] _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 [ Np Np0 1 0.5000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.1067 0.7554 0.2803 1 Cl Cl3 2 0.2647 0.2707 0.0125 1 Cl Cl4 2 0.4109 0.7412 0.6833 1 ]
ALEX_PBE
agm003325758
Pm2H7Pt2
data_[Pm4H14Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7612] _cell_length_b [7.3063] _cell_length_c [4.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4777] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2H7Pt2] _chemical_formula_sum '[Pm4 H14 Pt4]' _cell_volume [244.7043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2465 0.0000 1 H H1 8 0.2429 0.3071 0.7198 1 H H2 4 0.0847 0.5000 0.2544 1 H H3 2 0.0000 0.0000 0.5000 1 Pt Pt4 4 0.2283 0.0000 0.5024 1 ]
ALEX_PBE
agm004757353
NdGe2IrPd2
data_[Nd2Ge4Ir2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9620] _cell_length_b [3.9620] _cell_length_c [18.8809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdGe2IrPd2] _chemical_formula_sum '[Nd2 Ge4 Ir2 Pd4]' _cell_volume [296.3760] _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 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.3326 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002169828
KAuO2
data_[K2Au2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2113] _cell_length_b [4.2113] _cell_length_c [12.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KAuO2] _chemical_formula_sum '[K2 Au2 O4]' _cell_volume [198.9704] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Au Au1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.1059 1 ]
ALEX_PBE
agm001791782
KTaSe2Br
data_[K1Ta1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0803] _cell_length_b [5.0803] _cell_length_c [5.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTaSe2Br] _chemical_formula_sum '[K1 Ta1 Se2 Br1]' _cell_volume [138.1069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002729563
ZnPbS2
data_[Zn4Pb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8972] _cell_length_b [6.8972] _cell_length_c [6.8972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnPbS2] _chemical_formula_sum '[Zn4 Pb4 S8]' _cell_volume [328.1094] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005561124
La3(HoZn)2
data_[La6Ho4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6778] _cell_length_b [31.0091] _cell_length_c [3.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3(HoZn)2] _chemical_formula_sum '[La6 Ho4 Zn4]' _cell_volume [414.3255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0882 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.0000 0.2026 0.5000 1 Zn Zn3 4 0.0000 0.3479 0.0000 1 ]
ALEX_PBE
agm004507910
Sm2ErGe3Pt4
data_[Sm2Er1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2702] _cell_length_b [4.2702] _cell_length_c [11.2170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2ErGe3Pt4] _chemical_formula_sum '[Sm2 Er1 Ge3 Pt4]' _cell_volume [204.5350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.2216 1 Er Er1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.8746 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.6556 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005652326
Li5(Mg2Cd)2
data_[Li10Mg8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.9516] _cell_length_b [3.0106] _cell_length_c [7.4084] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4626] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5(Mg2Cd)2] _chemical_formula_sum '[Li10 Mg8 Cd4]' _cell_volume [465.1830] _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 0.1308 0.0000 0.0417 1 Li Li1 4 0.1812 0.0000 0.4705 1 Li Li2 2 0.0000 0.5000 0.0000 1 Mg Mg3 4 0.0427 0.0000 0.3405 1 Mg Mg4 4 0.2283 0.5000 0.8188 1 Cd Cd5 4 0.0885 0.5000 0.7000 1 ]
ALEX_PBE
agm004928762
Tl2CdAsCl6
data_[Tl8Cd4As4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5282] _cell_length_b [10.5282] _cell_length_c [10.5282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2CdAsCl6] _chemical_formula_sum '[Tl8 Cd4 As4 Cl24]' _cell_volume [1166.9785] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2552 1 ]
ALEX_PBE
agm001929706
TmLu2O
data_[Tm3Lu6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4251] _cell_length_b [3.4251] _cell_length_c [25.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmLu2O] _chemical_formula_sum '[Tm3 Lu6 O3]' _cell_volume [257.3738] _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 [ Tm Tm0 3 -0.0000 -0.0000 0.5000 1 Lu Lu1 6 0.0000 0.0000 0.2799 1 O O2 3 0.0000 0.0000 0.0000 1 ]
MP
mp-1287634
LiCrPO4
data_[Li2Cr2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1011] _cell_length_b [5.1945] _cell_length_c [6.4966] _cell_angle_alpha [89.5148] _cell_angle_beta [88.5415] _cell_angle_gamma [64.8214] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiCrPO4] _chemical_formula_sum '[Li2 Cr2 P2 O8]' _cell_volume [155.7381] _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 1 0.3016 0.3461 0.7499 1 Li Li1 1 0.6340 0.6549 0.2457 1 Cr Cr2 1 0.0244 0.9920 0.5200 1 Cr Cr3 1 0.9884 0.0044 0.0037 1 P P4 1 0.2966 0.3816 0.2452 1 P P5 1 0.6995 0.6270 0.7481 1 O O6 1 0.1371 0.7232 0.2551 1 O O7 1 0.1884 0.2961 0.0510 1 O O8 1 0.1997 0.2759 0.4425 1 O O9 1 0.5161 0.7463 0.9431 1 O O10 1 0.5340 0.7200 0.5489 1 O O11 1 0.6305 0.2754 0.2379 1 O O12 1 0.8232 0.2858 0.7575 1 O O13 1 0.9579 0.7210 0.7439 1 ]
ALEX_PBE
agm004848884
DyHo2PuN4
data_[Dy1Ho2Pu1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9806] _cell_length_b [3.4679] _cell_length_c [5.9808] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3841] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyHo2PuN4] _chemical_formula_sum '[Dy1 Ho2 Pu1 N4]' _cell_volume [117.0115] _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 [ Dy Dy0 1 0.0000 0.5000 0.0000 1 Ho Ho1 1 0.5000 0.0000 0.0000 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 Pu Pu3 1 0.0000 0.0000 0.5000 1 N N4 2 0.2461 0.5000 0.7449 1 N N5 2 0.2481 0.0000 0.2541 1 ]
ALEX_SCAN
agm002159289
LiY2In
data_[Li4Y8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3686] _cell_length_b [7.3686] _cell_length_c [7.3686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiY2In] _chemical_formula_sum '[Li4 Y8 In4]' _cell_volume [400.0892] _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 Y Y1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1497364
Sc3In3CuPt2
data_[Sc3In3Cu1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5977] _cell_length_b [7.5977] _cell_length_c [3.4594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc3In3CuPt2] _chemical_formula_sum '[Sc3 In3 Cu1 Pt2]' _cell_volume [172.9394] _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 3 0.0000 0.5956 0.0000 1 In In1 3 0.0000 0.2636 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.3333 0.6667 0.5000 1 ]
OQMD
820951
YTcNiSn
data_[Y4Tc4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5923] _cell_length_b [6.5923] _cell_length_c [6.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTcNiSn] _chemical_formula_sum '[Y4 Tc4 Ni4 Sn4]' _cell_volume [286.4886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004019793
ZnTe2P
data_[Zn2Te4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8544] _cell_length_b [7.6323] _cell_length_c [8.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnTe2P] _chemical_formula_sum '[Zn2 Te4 P2]' _cell_volume [246.5318] _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 0.5000 1 Te Te1 4 0.0000 0.2456 0.0000 1 P P2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005689658
CePrIr2
data_[Ce2Pr2Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1919] _cell_length_b [3.9320] _cell_length_c [11.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CePrIr2] _chemical_formula_sum '[Ce2 Pr2 Ir4]' _cell_volume [183.9669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5531 1 Pr Pr1 2 0.5000 0.0000 0.2750 1 Ir Ir2 2 0.0000 0.0000 0.8336 1 Ir Ir3 2 0.5000 0.0000 0.0082 1 ]
OQMD
1536359
Eu2SBr2
data_[Eu4S2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5512] _cell_length_b [4.2227] _cell_length_c [7.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Eu2SBr2] _chemical_formula_sum '[Eu4 S2 Br4]' _cell_volume [310.0321] _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 [ Eu Eu0 4 0.1198 0.0000 0.2244 1 S S1 2 0.0000 0.5000 0.0000 1 Br Br2 4 0.1614 0.0000 0.6436 1 ]
OQMD
1104048
UNb
data_[U4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5455] _cell_length_b [5.5455] _cell_length_c [5.5455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UNb] _chemical_formula_sum '[U4 Nb4]' _cell_volume [170.5417] _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 [ U U0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 ]
OQMD
770676
TaMnCoGe
data_[Ta4Mn4Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9438] _cell_length_b [5.9438] _cell_length_c [5.9438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMnCoGe] _chemical_formula_sum '[Ta4 Mn4 Co4 Ge4]' _cell_volume [209.9822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006097613
Mg4ScS5
data_[Mg8Sc2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6827] _cell_length_b [3.6827] _cell_length_c [26.3903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg4ScS5] _chemical_formula_sum '[Mg8 Sc2 S10]' _cell_volume [357.9193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2006 1 Mg Mg1 4 0.0000 0.0000 0.3992 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.0000 0.1012 1 S S4 4 0.0000 0.0000 0.2998 1 S S5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004327861
Ru2SeBr
data_[Ru4Se2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1880] _cell_length_b [3.1442] _cell_length_c [6.6068] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ru2SeBr] _chemical_formula_sum '[Ru4 Se2 Br2]' _cell_volume [190.4436] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 2 0.2098 0.0000 0.8418 1 Ru Ru1 2 0.4367 0.5000 0.8613 1 Se Se2 2 0.0587 0.5000 0.6257 1 Br Br3 2 0.2947 0.5000 0.1712 1 ]
ALEX_PBE
agm006056909
CaDy5In4
data_[Ca1Dy5In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6730] _cell_length_b [3.6730] _cell_length_c [21.1953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaDy5In4] _chemical_formula_sum '[Ca1 Dy5 In4]' _cell_volume [285.9517] _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 Dy Dy1 2 0.5000 0.5000 0.1297 1 Dy Dy2 2 0.5000 0.5000 0.3139 1 Dy Dy3 1 0.5000 0.5000 0.5000 1 In In4 2 0.0000 0.0000 0.2204 1 In In5 2 0.0000 0.0000 0.4070 1 ]
MP
mp-1216749
TiNi2Sn
data_[Ti1Ni2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1988] _cell_length_b [3.1988] _cell_length_c [5.8289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNi2Sn] _chemical_formula_sum '[Ti1 Ni2 Sn1]' _cell_volume [59.6437] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.5000 0.5000 0.2853 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1486080
V2Ni11
data_[V6Ni33] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6014] _cell_length_b [4.6014] _cell_length_c [24.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [V2Ni11] _chemical_formula_sum '[V6 Ni33]' _cell_volume [440.8021] _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 [ V V0 6 0.0000 0.0000 0.3531 1 Ni Ni1 18 0.0044 0.5022 0.4118 1 Ni Ni2 6 0.0000 0.0000 0.1670 1 Ni Ni3 6 0.0000 0.0000 0.4520 1 Ni Ni4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003809624
AgSbTe2
data_[Ag2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1498] _cell_length_b [6.1498] _cell_length_c [5.9912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AgSbTe2] _chemical_formula_sum '[Ag2 Sb2 Te4]' _cell_volume [226.5911] _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 [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.5000 0.0000 1 ]
OQMD
772237
GaCoIrOs
data_[Ga4Co4Ir4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0370] _cell_length_b [6.0370] _cell_length_c [6.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaCoIrOs] _chemical_formula_sum '[Ga4 Co4 Ir4 Os4]' _cell_volume [220.0238] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
OQMD
517110
GaPdAu2
data_[Ga4Pd4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4440] _cell_length_b [6.4440] _cell_length_c [6.4440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaPdAu2] _chemical_formula_sum '[Ga4 Pd4 Au8]' _cell_volume [267.5862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004901681
RbNp2MoO8
data_[Rb2Np4Mo2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3944] _cell_length_b [7.0130] _cell_length_c [7.2468] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbNp2MoO8] _chemical_formula_sum '[Rb2 Np4 Mo2 O16]' _cell_volume [375.7067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Np Np1 4 0.0129 0.5000 0.7628 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0021 0.2206 0.7961 1 O O4 4 0.1554 0.5000 0.4466 1 O O5 4 0.1944 0.5000 0.9859 1 ]
ALEX_PBE
agm005534558
Li3Ag5
data_[Li6Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.4547] _cell_length_b [6.4547] _cell_length_c [6.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Li3Ag5] _chemical_formula_sum '[Li6 Ag10]' _cell_volume [268.9174] _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 6 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]