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8.78k
ALEX_PBE
agm005862699
Nb2AgPd9
data_[Nb2Ag1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9846] _cell_length_b [3.9846] _cell_length_c [11.9548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2AgPd9] _chemical_formula_sum '[Nb2 Ag1 Pd9]' _cell_volume [189.8117] _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 2 0.0000 0.0000 0.3259 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1748 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3384 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004412241
TlAg2Au
data_[Tl1Ag2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3160] _cell_length_b [4.3160] _cell_length_c [4.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlAg2Au] _chemical_formula_sum '[Tl1 Ag2 Au1]' _cell_volume [79.5900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002005326
Tm2ZnFe
data_[Tm6Zn3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4646] _cell_length_b [3.4646] _cell_length_c [28.8604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2ZnFe] _chemical_formula_sum '[Tm6 Zn3 Fe3]' _cell_volume [300.0072] _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 6 0.0000 0.0000 0.8940 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001758971
SiP2PtCl
data_[Si1P2Pt1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5679] _cell_length_b [4.5679] _cell_length_c [4.2812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiP2PtCl] _chemical_formula_sum '[Si1 P2 Pt1 Cl1]' _cell_volume [89.3313] _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 P P1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003071084
CaNbH
data_[Ca2Nb2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2309] _cell_length_b [3.2309] _cell_length_c [13.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaNbH] _chemical_formula_sum '[Ca2 Nb2 H2]' _cell_volume [118.9546] _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 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 H H2 2 0.3333 0.6667 0.2500 1 ]
ALEX_SCAN
agm002216159
CaCd2FeH8
data_[Ca1Cd2Fe1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5464] _cell_length_b [4.5464] _cell_length_c [6.0105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaCd2FeH8] _chemical_formula_sum '[Ca1 Cd2 Fe1 H8]' _cell_volume [107.5884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.3333 0.6667 0.1584 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 H H3 6 0.1550 0.3100 0.8375 1 H H4 2 0.3333 0.6667 0.4710 1 ]
OQMD
519024
NaNp2Cr
data_[Na4Np8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9590] _cell_length_b [6.9590] _cell_length_c [6.9590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaNp2Cr] _chemical_formula_sum '[Na4 Np8 Cr4]' _cell_volume [337.0062] _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 0.0000 1 Np Np1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005921755
Sr3CaIn12
data_[Sr3Ca1In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8724] _cell_length_b [4.8724] _cell_length_c [18.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr3CaIn12] _chemical_formula_sum '[Sr3 Ca1 In12]' _cell_volume [450.7924] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2453 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Ca Ca2 1 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.5000 0.1191 1 In In4 4 0.0000 0.5000 0.3731 1 In In5 2 0.5000 0.5000 0.2497 1 In In6 1 0.5000 0.5000 0.0000 1 In In7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002537834
Re3PtN
data_[Re3Pt1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0629] _cell_length_b [4.0629] _cell_length_c [4.0629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Re3PtN] _chemical_formula_sum '[Re3 Pt1 N1]' _cell_volume [67.0657] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002532182
AlInN3
data_[Al1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1522] _cell_length_b [4.1522] _cell_length_c [4.1522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlInN3] _chemical_formula_sum '[Al1 In1 N3]' _cell_volume [71.5870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001605411
KZr2CuNi
data_[K1Zr2Cu1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9167] _cell_length_b [4.9167] _cell_length_c [4.8339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZr2CuNi] _chemical_formula_sum '[K1 Zr2 Cu1 Ni1]' _cell_volume [116.8567] _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 Zr Zr1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003768496
Ho6BiPd
data_[Ho18Bi3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8885] _cell_length_b [6.8885] _cell_length_c [19.3423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho6BiPd] _chemical_formula_sum '[Ho18 Bi3 Pd3]' _cell_volume [794.8528] _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 18 0.0137 0.3749 0.4122 1 Bi Bi1 3 -0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001387791
NaEuAlHg
data_[Na4Eu4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2882] _cell_length_b [7.2882] _cell_length_c [7.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaEuAlHg] _chemical_formula_sum '[Na4 Eu4 Al4 Hg4]' _cell_volume [387.1322] _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 Eu Eu1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001535537
HfCrIrN2
data_[Hf1Cr1Ir1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9409] _cell_length_b [3.9409] _cell_length_c [5.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCrIrN2] _chemical_formula_sum '[Hf1 Cr1 Ir1 N2]' _cell_volume [85.5832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003544806
K3LiH3
data_[K12Li4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8561] _cell_length_b [10.7507] _cell_length_c [8.1710] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6927] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3LiH3] _chemical_formula_sum '[K12 Li4 H12]' _cell_volume [686.7007] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1832 0.0000 1 K K1 4 0.0000 0.1897 0.5000 1 K K2 4 0.1460 0.5000 0.1776 1 Li Li3 4 0.2417 0.5000 0.7548 1 H H4 8 0.1676 0.3667 0.8723 1 H H5 4 0.0150 0.0000 0.2558 1 ]
ALEX_PBE
agm002981449
Ag(SbH)2
data_[Ag2Sb4H4] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2225] _cell_length_b [7.2225] _cell_length_c [3.9905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ag(SbH)2] _chemical_formula_sum '[Ag2 Sb4 H4]' _cell_volume [208.1654] _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 4 0.1427 0.6427 0.0000 1 H H2 4 0.1369 0.6369 0.5000 1 ]
ALEX_PBE
agm004546583
Li2La2PmGe2
data_[Li6La6Pm3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5583] _cell_length_b [4.5583] _cell_length_c [27.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2La2PmGe2] _chemical_formula_sum '[Li6 La6 Pm3 Ge6]' _cell_volume [497.0995] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.3993 1 La La1 6 0.0000 0.0000 0.1319 1 Pm Pm2 3 0.0000 0.0000 0.0000 1 Ge Ge3 6 0.0000 0.0000 0.2662 1 ]
ALEX_PBE
agm001930215
LiPuBr2
data_[Li3Pu3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8605] _cell_length_b [3.8605] _cell_length_c [27.4798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPuBr2] _chemical_formula_sum '[Li3 Pu3 Br6]' _cell_volume [354.6796] _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 3 0.0000 0.0000 0.0000 1 Pu Pu1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.0911 1 ]
ALEX_PBE
agm006076102
MgTl4Hg7
data_[Mg1Tl4Hg7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5015] _cell_length_b [3.5015] _cell_length_c [31.2009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MgTl4Hg7] _chemical_formula_sum '[Mg1 Tl4 Hg7]' _cell_volume [331.2869] _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 Tl Tl1 2 0.3333 0.6667 0.1542 1 Tl Tl2 2 0.3333 0.6667 0.4102 1 Hg Hg3 2 0.0000 0.0000 0.2422 1 Hg Hg4 2 0.3333 0.6667 0.6769 1 Hg Hg5 2 0.3333 0.6667 0.9304 1 Hg Hg6 1 0.0000 0.0000 0.5000 1 ]
MP
mp-760920
Li3CoO2F
data_[Li12Co4O8F4] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.5417] _cell_length_b [9.7343] _cell_length_c [3.6482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Li3CoO2F] _chemical_formula_sum '[Li12 Co4 O8 F4]' _cell_volume [303.3387] _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 0.1027 0.6556 0.5000 1 Li Li1 4 0.1436 0.4236 0.0000 1 Li Li2 4 0.1619 0.8267 0.0000 1 Co Co3 4 0.1180 0.0904 0.5000 1 O O4 4 0.1012 0.8826 0.5000 1 O O5 4 0.1721 0.6243 0.0000 1 F F6 4 0.1174 0.3690 0.5000 1 ]
ALEX_PBE
agm006010596
Dy4In2Ag
data_[Dy12In6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2253] _cell_length_b [5.2253] _cell_length_c [25.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy4In2Ag] _chemical_formula_sum '[Dy12 In6 Ag3]' _cell_volume [602.2309] _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 [ Dy Dy0 6 0.0000 0.0000 0.1261 1 Dy Dy1 6 0.0000 0.0000 0.3769 1 In In2 6 0.0000 0.0000 0.2492 1 Ag Ag3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004500469
Sm2Zn3Cu12Pd
data_[Sm6Zn9Cu36Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1523] _cell_length_b [6.1523] _cell_length_c [27.2619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Zn3Cu12Pd] _chemical_formula_sum '[Sm6 Zn9 Cu36 Pd3]' _cell_volume [893.6461] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.3521 1 Zn Zn1 9 0.0000 0.5000 0.5000 1 Cu Cu2 18 0.0391 0.5195 0.5950 1 Cu Cu3 18 0.0746 0.5373 0.1181 1 Pd Pd4 3 0.0000 0.0000 0.0000 1 ]
OQMD
1609518
RbSbSeS
data_[Rb4Sb4Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2700] _cell_length_b [10.1868] _cell_length_c [7.1313] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2893] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [RbSbSeS] _chemical_formula_sum '[Rb4 Sb4 Se4 S4]' _cell_volume [581.4902] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.3478 0.5000 1 Rb Rb1 2 0.0000 0.6513 0.0000 1 Sb Sb2 2 0.0000 0.0782 0.0000 1 Sb Sb3 2 0.0000 0.9173 0.5000 1 Se Se4 4 0.2101 0.0723 0.4706 1 S S5 4 0.1901 0.9305 0.9549 1 ]
ALEX_PBE
agm004804684
NaLi(LaTl2)2
data_[Na3Li3La6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4427] _cell_length_b [5.4427] _cell_length_c [26.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaLi(LaTl2)2] _chemical_formula_sum '[Na3 Li3 La6 Tl12]' _cell_volume [679.5473] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 La La2 6 0.0000 0.0000 0.2499 1 Tl Tl3 6 0.0000 0.0000 0.1258 1 Tl Tl4 6 0.0000 0.0000 0.3774 1 ]
ALEX_PBE
agm005832609
Ce2Fe2Ge
data_[Ce8Fe8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0142] _cell_length_b [4.8560] _cell_length_c [7.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7207] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ce2Fe2Ge] _chemical_formula_sum '[Ce8 Fe8 Ge4]' _cell_volume [374.4460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.1517 0.3264 0.1336 1 Fe Fe1 8 0.1318 0.0930 0.5256 1 Ge Ge2 4 0.0000 0.1530 0.7500 1 ]
MP
mp-616564
RbPbIO6
data_[Rb2Pb2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.5596] _cell_length_b [5.5596] _cell_length_c [12.4327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [RbPbIO6] _chemical_formula_sum '[Rb2 Pb2 I2 O12]' _cell_volume [332.8041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.3333 0.6667 0.7500 1 I I2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0396 0.4029 0.3411 1 ]
ALEX_PBE
agm005820100
Zn2Ag2Au
data_[Zn4Ag4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1869] _cell_length_b [5.6401] _cell_length_c [7.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zn2Ag2Au] _chemical_formula_sum '[Zn4 Ag4 Au2]' _cell_volume [172.5728] _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 4 0.0000 0.2202 0.5000 1 Ag Ag1 4 0.0000 0.5000 0.1953 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001646613
KNa2ZnPd
data_[K1Na2Zn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5859] _cell_length_b [5.5859] _cell_length_c [4.9672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNa2ZnPd] _chemical_formula_sum '[K1 Na2 Zn1 Pd1]' _cell_volume [154.9859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005104024
TmTiN2
data_[Tm3Ti3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1461] _cell_length_b [3.1461] _cell_length_c [16.5555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TmTiN2] _chemical_formula_sum '[Tm3 Ti3 N6]' _cell_volume [141.9084] _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 0.6706 1 Ti Ti1 3 0.0000 0.0000 0.4973 1 N N2 3 0.0000 0.0000 0.0885 1 N N3 3 0.0000 0.0000 0.2436 1 ]
ALEX_PBE
agm004369476
Tc3Mo
data_[Tc6Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1745] _cell_length_b [2.7655] _cell_length_c [4.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc3Mo] _chemical_formula_sum '[Tc6 Mo2]' _cell_volume [119.6405] _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 [ Tc Tc0 4 0.2458 0.0000 0.7419 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
OQMD
764007
ScReNiB
data_[Sc4Re4Ni4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8705] _cell_length_b [5.8705] _cell_length_c [5.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScReNiB] _chemical_formula_sum '[Sc4 Re4 Ni4 B4]' _cell_volume [202.3178] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 B B3 4 0.0000 0.0000 0.0000 1 ]
OQMD
548979
BaGd2Mg
data_[Ba4Gd8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1786] _cell_length_b [8.1786] _cell_length_c [8.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaGd2Mg] _chemical_formula_sum '[Ba4 Gd8 Mg4]' _cell_volume [547.0705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Gd Gd1 8 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006132914
K4In5Ga
data_[K8In10Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.6306] _cell_length_b [10.6306] _cell_length_c [6.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [K4In5Ga] _chemical_formula_sum '[K8 In10 Ga2]' _cell_volume [778.6083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0728 0.6939 0.4499 1 In In1 8 0.0632 0.8046 0.9575 1 In In2 2 0.0000 0.0000 0.6421 1 Ga Ga3 2 0.0000 0.0000 0.2387 1 ]
ALEX_SCAN
agm002193051
Rb(ZnSb)2
data_[Rb4Zn8Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4cm] _cell_length_a [8.5576] _cell_length_b [8.5576] _cell_length_c [7.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [108] _chemical_formula_structural [Rb(ZnSb)2] _chemical_formula_sum '[Rb4 Zn8 Sb8]' _cell_volume [531.7434] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.2749 1 Zn Zn1 8 0.1399 0.3601 0.1240 1 Sb Sb2 8 0.1528 0.6528 0.9913 1 ]
ALEX_SCAN
agm002214665
Ge4Sb3
data_[Ge8Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1853] _cell_length_b [3.9738] _cell_length_c [11.6803] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ge4Sb3] _chemical_formula_sum '[Ge8 Sb6]' _cell_volume [325.1490] _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 [ Ge Ge0 4 0.1713 0.0000 0.9293 1 Ge Ge1 4 0.2287 0.5000 0.6411 1 Sb Sb2 4 0.0647 0.5000 0.2045 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
OQMD
418892
Ba2UPt
data_[Ba8U4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0150] _cell_length_b [8.0150] _cell_length_c [8.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2UPt] _chemical_formula_sum '[Ba8 U4 Pt4]' _cell_volume [514.8815] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-118109
ClO2
data_[Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.8346] _cell_length_b [2.8754] _cell_length_c [5.4869] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5928] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ClO2] _chemical_formula_sum '[Cl2 O4]' _cell_volume [90.9976] _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 [ Cl Cl0 2 0.4657 0.5000 0.9983 1 O O1 2 0.1032 0.0000 0.3614 1 O O2 2 0.1040 0.0000 0.9020 1 ]
ALEX_PBE
agm003545863
Sm(DyIn)3
data_[Sm2Dy6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4122] _cell_length_b [9.4122] _cell_length_c [5.1630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Sm(DyIn)3] _chemical_formula_sum '[Sm2 Dy6 In6]' _cell_volume [396.1053] _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 0.3333 0.6667 0.7500 1 Dy Dy1 6 0.0005 0.7676 0.7500 1 In In2 6 0.0695 0.6166 0.2500 1 ]
ALEX_PBE
agm001816773
CaTb2Fe
data_[Ca1Tb2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4619] _cell_length_b [3.4619] _cell_length_c [9.2910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTb2Fe] _chemical_formula_sum '[Ca1 Tb2 Fe1]' _cell_volume [111.3532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tb Tb1 2 0.0000 0.0000 0.1729 1 Fe Fe2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005087463
LiScZnF6
data_[Li2Sc2Zn2F12] 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 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3357] _cell_length_b [5.3357] _cell_length_c [9.0375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiScZnF6] _chemical_formula_sum '[Li2 Sc2 Zn2 F12]' _cell_volume [222.8218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.3333 0.6667 0.2500 1 Zn Zn2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0039 0.3445 0.1310 1 ]
ALEX_PBE
agm002833987
GeBi2Ru
data_[Ge4Bi8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3702] _cell_length_b [6.3702] _cell_length_c [12.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeBi2Ru] _chemical_formula_sum '[Ge4 Bi8 Ru4]' _cell_volume [502.8364] _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 [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2222 0.2500 0.1250 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003604586
YMgZn
data_[Y2Mg2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6901] _cell_length_b [3.5478] _cell_length_c [8.4609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [YMgZn] _chemical_formula_sum '[Y2 Mg2 Zn2]' _cell_volume [140.7854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2500 0.0000 0.7902 1 Mg Mg1 2 0.2500 0.5000 0.4080 1 Zn Zn2 2 0.2500 0.5000 0.0832 1 ]
ALEX_PBE
agm002997868
Cd2Mo2Rh
data_[Cd4Mo4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4344] _cell_length_b [6.4344] _cell_length_c [4.6905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2Mo2Rh] _chemical_formula_sum '[Cd4 Mo4 Rh2]' _cell_volume [194.1965] _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 4 0.1764 0.6764 0.5000 1 Mo Mo1 4 0.1269 0.3731 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001963635
SmZrTl2
data_[Sm3Zr3Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4380] _cell_length_b [3.4380] _cell_length_c [31.1939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmZrTl2] _chemical_formula_sum '[Sm3 Zr3 Tl6]' _cell_volume [319.3094] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.2539 1 ]
ALEX_PBE
agm004996177
CsScTe2Au
data_[Cs4Sc4Te8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.8492] _cell_length_b [16.8970] _cell_length_c [6.0746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [CsScTe2Au] _chemical_formula_sum '[Cs4 Sc4 Te8 Au4]' _cell_volume [703.0185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2500 0.7820 1 Sc Sc1 4 0.2500 0.0000 0.5000 1 Te Te2 8 0.0000 0.1160 0.2915 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
MP
mp-570553
FeP4
data_[Fe8P32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.0562] _cell_length_b [10.4133] _cell_length_c [11.0940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9656] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [FeP4] _chemical_formula_sum '[Fe8 P32]' _cell_volume [584.0367] _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 [ Fe Fe0 4 0.0000 0.0759 0.2500 1 Fe Fe1 4 0.2500 0.2500 0.5000 1 P P2 8 0.0383 0.0932 0.0500 1 P P3 8 0.0600 0.3968 0.0241 1 P P4 8 0.2015 0.4278 0.2159 1 P P5 8 0.2019 0.2679 0.7070 1 ]
OQMD
755652
SrTi2
data_[Sr2Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.3588] _cell_length_b [6.3588] _cell_length_c [4.6459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SrTi2] _chemical_formula_sum '[Sr2 Ti4]' _cell_volume [162.6836] _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 0.3333 0.6667 0.0000 1 Ti Ti1 3 0.0000 0.2333 0.5000 1 Ti Ti2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003603140
MgScAg
data_[Mg2Sc2Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4483] _cell_length_b [4.8248] _cell_length_c [6.6314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgScAg] _chemical_formula_sum '[Mg2 Sc2 Ag2]' _cell_volume [142.3237] _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 2 0.0000 0.5000 0.4634 1 Sc Sc1 2 0.0000 0.5000 0.9812 1 Ag Ag2 2 0.0000 0.0000 0.2221 1 ]
ALEX_PBE
agm005958968
Tm(AlAu2)2
data_[Tm4Al8Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.3323] _cell_length_b [4.4532] _cell_length_c [6.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tm(AlAu2)2] _chemical_formula_sum '[Tm4 Al8 Au16]' _cell_volume [530.0564] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1422 0.2500 0.5256 1 Al Al1 4 0.0357 0.7500 0.7600 1 Al Al2 4 0.2156 0.2500 0.0408 1 Au Au3 4 0.0344 0.7500 0.3745 1 Au Au4 4 0.0704 0.2500 0.9712 1 Au Au5 4 0.1846 0.7500 0.8228 1 Au Au6 4 0.1920 0.7500 0.2489 1 ]
ALEX_PBE
agm003308744
Ac2Pm2Pr3
data_[Ac4Pm4Pr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2531] _cell_length_b [3.7172] _cell_length_c [9.0773] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Pm2Pr3] _chemical_formula_sum '[Ac4 Pm4 Pr6]' _cell_volume [539.6755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1448 0.0000 0.8243 1 Pm Pm1 4 0.0658 0.5000 0.4057 1 Pr Pr2 4 0.2110 0.0000 0.3093 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001062050
PmPuRe
data_[Pm2Pu2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8496] _cell_length_b [5.2216] _cell_length_c [6.6046] _cell_angle_alpha [88.2893] _cell_angle_beta [76.6818] _cell_angle_gamma [65.7835] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PmPuRe] _chemical_formula_sum '[Pm2 Pu2 Re2]' _cell_volume [148.0338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1148 0.2028 0.6484 1 Pu Pu1 2 0.3161 0.6194 0.8500 1 Re Re2 2 0.2756 0.1452 0.1491 1 ]
ALEX_PBE
agm003586322
Tb3ScGa8
data_[Tb9Sc3Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4505] _cell_length_b [5.4505] _cell_length_c [27.0897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb3ScGa8] _chemical_formula_sum '[Tb9 Sc3 Ga24]' _cell_volume [696.9613] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0018 1 Tb Tb1 3 0.0000 0.0000 0.4995 1 Tb Tb2 3 0.0000 0.0000 0.6246 1 Sc Sc3 3 0.0000 0.0000 0.1238 1 Ga Ga4 9 0.0002 0.5001 0.0636 1 Ga Ga5 9 0.1670 0.3341 0.8948 1 Ga Ga6 3 0.0000 0.0000 0.3129 1 Ga Ga7 3 0.0000 0.0000 0.8122 1 ]
ALEX_PBE
agm005626208
Er2Th3Sc5
data_[Er4Th6Sc10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5647] _cell_length_b [9.0136] _cell_length_c [9.0635] _cell_angle_alpha [85.6744] _cell_angle_beta [89.3593] _cell_angle_gamma [65.6619] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Er2Th3Sc5] _chemical_formula_sum '[Er4 Th6 Sc10]' _cell_volume [561.3379] _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 [ Er Er0 2 0.0272 0.0514 0.1747 1 Er Er1 2 0.2224 0.4552 0.5729 1 Th Th2 2 0.1281 0.2533 0.8740 1 Th Th3 2 0.3239 0.6520 0.2715 1 Th Th4 2 0.3737 0.7569 0.6219 1 Sc Sc5 2 0.0784 0.1460 0.5278 1 Sc Sc6 2 0.1797 0.3528 0.2184 1 Sc Sc7 2 0.2776 0.5527 0.9265 1 Sc Sc8 2 0.4274 0.8513 0.9707 1 Sc Sc9 2 0.4757 0.9510 0.3230 1 ]
ALEX_PBE
agm005042842
CeCdGaPt3
data_[Ce4Cd4Ga4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1810] _cell_length_b [12.2427] _cell_length_c [5.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeCdGaPt3] _chemical_formula_sum '[Ce4 Cd4 Ga4 Pt12]' _cell_volume [505.1484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3134 0.2500 1 Cd Cd1 4 0.0000 0.0610 0.2500 1 Ga Ga2 4 0.0000 0.3731 0.7500 1 Pt Pt3 8 0.1985 0.5000 0.0000 1 Pt Pt4 4 0.0000 0.1751 0.7500 1 ]
ALEX_PBE
agm005919179
Hf5SnB2
data_[Hf20Sn4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7836] _cell_length_b [6.7836] _cell_length_c [12.4094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Hf5SnB2] _chemical_formula_sum '[Hf20 Sn4 B8]' _cell_volume [571.0397] _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 16 0.1565 0.3435 0.8729 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.2500 1 B B3 8 0.1533 0.3467 0.5000 1 ]
ALEX_PBE
agm005442555
Li5Cl
data_[Li10Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0395] _cell_length_b [3.7534] _cell_length_c [16.7452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Li5Cl] _chemical_formula_sum '[Li10 Cl2]' _cell_volume [253.8868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3608 1 Li Li1 2 0.0000 0.0000 0.7094 1 Li Li2 2 0.5000 0.0000 0.2185 1 Li Li3 2 0.5000 0.0000 0.5638 1 Li Li4 2 0.5000 0.0000 0.8615 1 Cl Cl5 2 0.0000 0.0000 0.9526 1 ]
ALEX_SCAN
agm002327829
Al(FeP)2
data_[Al2Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7714] _cell_length_b [3.7714] _cell_length_c [8.5115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al(FeP)2] _chemical_formula_sum '[Al2 Fe4 P4]' _cell_volume [121.0612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3744 1 ]
ALEX_PBE
agm003535492
Ac(NiH4)2
data_[Ac2Ni4H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6242] _cell_length_b [7.5493] _cell_length_c [4.9826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ac(NiH4)2] _chemical_formula_sum '[Ac2 Ni4 H16]' _cell_volume [173.9402] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.5000 1 Ni Ni1 4 0.0000 0.1695 0.0000 1 H H2 8 0.1611 0.3597 0.0000 1 H H3 4 0.0000 0.0000 0.2123 1 H H4 4 0.0000 0.1698 0.5000 1 ]
ALEX_PBE
agm004002386
MnZnIn
data_[Mn2Zn2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9981] _cell_length_b [2.9981] _cell_length_c [11.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [MnZnIn] _chemical_formula_sum '[Mn2 Zn2 In2]' _cell_volume [102.4843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.6782 1 Zn Zn1 2 0.0000 0.0000 0.3151 1 In In2 2 0.0000 0.0000 0.0067 1 ]
ALEX_PBE
agm001231699
BaGdZn2
data_[Ba1Gd1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4640] _cell_length_b [5.4640] _cell_length_c [3.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaGdZn2] _chemical_formula_sum '[Ba1 Gd1 Zn2]' _cell_volume [112.3882] _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 0.5000 0.5000 0.5000 1 Gd Gd1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002002276
Gd2MgS
data_[Gd6Mg3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7097] _cell_length_b [3.7097] _cell_length_c [29.8380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2MgS] _chemical_formula_sum '[Gd6 Mg3 S3]' _cell_volume [355.6220] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 6 0.0000 0.0000 0.1112 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005464540
BaCuPt4
data_[Ba4Cu4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7589] _cell_length_b [7.7589] _cell_length_c [7.7589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCuPt4] _chemical_formula_sum '[Ba4 Cu4 Pt16]' _cell_volume [467.0825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Pt Pt2 16 0.1256 0.1256 0.6256 1 ]
ALEX_PBE
agm005635583
Ba3Li2Hg5
data_[Ba6Li4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.9656] _cell_length_b [11.9656] _cell_length_c [4.1796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba3Li2Hg5] _chemical_formula_sum '[Ba6 Li4 Hg10]' _cell_volume [598.4229] _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 0.1814 0.6814 0.0000 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Li Li2 4 0.1099 0.3901 0.0000 1 Hg Hg3 8 0.0614 0.2313 0.5000 1 Hg Hg4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001024169
HoThSn
data_[Ho4Th4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [8.1448] _cell_length_b [8.1448] _cell_length_c [6.2321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [HoThSn] _chemical_formula_sum '[Ho4 Th4 Sn4]' _cell_volume [413.4234] _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 0.2048 0.5000 1 Th Th1 4 0.2292 0.5000 0.0000 1 Sn Sn2 4 0.2296 0.5000 0.5000 1 ]
ALEX_SCAN
agm001723646
WIN2O
data_[W1I1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9615] _cell_length_b [3.9615] _cell_length_c [3.9096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [WIN2O] _chemical_formula_sum '[W1 I1 N2 O1]' _cell_volume [61.3551] _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 [ W W0 1 0.5000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
MP
mp-28833
Er7Ru2C11
data_[Er28Ru8C44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4056] _cell_length_b [16.4706] _cell_length_c [19.7323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er7Ru2C11] _chemical_formula_sum '[Er28 Ru8 C44]' _cell_volume [1106.8377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2787 0.6550 1 Er Er1 8 0.0000 0.3382 0.0188 1 Er Er2 8 0.0000 0.4782 0.6271 1 Er Er3 4 0.0000 0.1041 0.7500 1 Ru Ru4 4 0.0000 0.0000 0.0000 1 Ru Ru5 4 0.0000 0.0799 0.2500 1 C C6 8 0.0000 0.0747 0.5789 1 C C7 8 0.0000 0.1268 0.0848 1 C C8 8 0.0000 0.1329 0.6237 1 C C9 8 0.0000 0.2065 0.0637 1 C C10 4 0.0000 0.1970 0.2500 1 C C11 4 0.0000 0.2779 0.2500 1 C C12 4 0.0000 0.4996 0.7500 1 ]
ALEX_PBE
agm003782617
Li2NiP
data_[Li4Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4439] _cell_length_b [3.4439] _cell_length_c [7.8467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2NiP] _chemical_formula_sum '[Li4 Ni2 P2]' _cell_volume [93.0659] _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 Ni Ni1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001069593
Al2Re4Si
data_[Al4Re8Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3296] _cell_length_b [4.3296] _cell_length_c [12.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al2Re4Si] _chemical_formula_sum '[Al4 Re8 Si2]' _cell_volume [240.1085] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.3720 1 Re Re1 4 0.0000 0.0000 0.1793 1 Re Re2 4 0.0000 0.5000 0.0000 1 Si Si3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004225838
InHg2Os
data_[In1Hg2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2616] _cell_length_b [4.2339] _cell_length_c [5.7862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [InHg2Os] _chemical_formula_sum '[In1 Hg2 Os1]' _cell_volume [79.9032] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.2621 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003765182
Tm6MgCd
data_[Tm18Mg3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.6299] _cell_length_b [8.6299] _cell_length_c [10.5164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tm6MgCd] _chemical_formula_sum '[Tm18 Mg3 Cd3]' _cell_volume [678.2791] _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 18 0.0121 0.7547 0.7391 1 Mg Mg1 3 0.0000 -0.0000 0.5000 1 Cd Cd2 3 -0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001923102
HoLuThTc
data_[Ho4Lu4Th4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3443] _cell_length_b [7.3443] _cell_length_c [7.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoLuThTc] _chemical_formula_sum '[Ho4 Lu4 Th4 Tc4]' _cell_volume [396.1392] _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 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Th Th2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001422177
RbV2TcRh
data_[Rb1V2Tc1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4273] _cell_length_b [4.4273] _cell_length_c [4.5721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbV2TcRh] _chemical_formula_sum '[Rb1 V2 Tc1 Rh1]' _cell_volume [89.6158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.0000 1 V V1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005916222
VAgTe4
data_[V4Ag4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6433] _cell_length_b [12.9745] _cell_length_c [6.4965] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [VAgTe4] _chemical_formula_sum '[V4 Ag4 Te16]' _cell_volume [633.4926] _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 [ V V0 4 0.0000 0.0000 0.7500 1 Ag Ag1 4 0.0000 0.3586 0.2500 1 Te Te2 8 0.1233 0.1636 0.5791 1 Te Te3 8 0.2270 0.4349 0.8172 1 ]
ALEX_PBE
agm005049390
TlCdMoO4
data_[Tl2Cd2Mo2O8] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5286] _cell_length_b [6.0791] _cell_length_c [7.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9560] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlCdMoO4] _chemical_formula_sum '[Tl2 Cd2 Mo2 O8]' _cell_volume [290.4398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2392 0.7500 0.9313 1 Cd Cd1 2 0.3757 0.2500 0.4292 1 Mo Mo2 2 0.0459 0.7500 0.3362 1 O O3 4 0.1105 0.5055 0.2281 1 O O4 2 0.2213 0.7500 0.5699 1 O O5 2 0.2357 0.2500 0.6851 1 ]
ALEX_SCAN
agm003893977
ZrMoAs2
data_[Zr3Mo3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2163] _cell_length_b [3.2163] _cell_length_c [24.5612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrMoAs2] _chemical_formula_sum '[Zr3 Mo3 As6]' _cell_volume [220.0325] _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 3 0.0000 0.0000 0.2478 1 Mo Mo1 3 0.0000 0.0000 0.4945 1 As As2 3 0.0000 0.0000 0.7583 1 As As3 3 0.0000 0.0000 0.9993 1 ]
ALEX_PBE
agm003673336
K5H5Pd
data_[K10H10Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0717] _cell_length_b [4.0137] _cell_length_c [9.4299] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1586] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5H5Pd] _chemical_formula_sum '[K10 H10 Pd2]' _cell_volume [493.2625] _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 0.1235 0.5000 0.8558 1 K K1 4 0.1735 0.5000 0.2935 1 K K2 2 0.0000 0.0000 0.5000 1 H H3 4 0.0239 0.0000 0.1942 1 H H4 4 0.1466 0.5000 0.5728 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 H H6 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1645141
Sr6Ti3FeO14
data_[Sr24Ti12Fe4O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9333] _cell_length_b [7.8837] _cell_length_c [40.8322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sr6Ti3FeO14] _chemical_formula_sum '[Sr24 Ti12 Fe4 O56]' _cell_volume [1266.1801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.5000 0.2491 0.4082 1 Sr Sr1 4 0.5000 0.2493 0.0015 1 Sr Sr2 4 0.5000 0.2497 0.5909 1 Sr Sr3 2 0.0000 0.0000 0.1574 1 Sr Sr4 2 0.0000 0.0000 0.2499 1 Sr Sr5 2 0.0000 0.0000 0.3423 1 Sr Sr6 2 0.0000 0.0000 0.6573 1 Sr Sr7 2 0.0000 0.0000 0.7499 1 Sr Sr8 2 0.0000 0.0000 0.8422 1 Ti Ti9 4 0.5000 0.2499 0.2008 1 Ti Ti10 4 0.5000 0.2500 0.7989 1 Ti Ti11 2 0.0000 0.0000 0.4517 1 Ti Ti12 2 0.0000 0.0000 0.9513 1 Fe Fe13 2 0.0000 0.0000 0.0487 1 Fe Fe14 2 0.0000 0.0000 0.5488 1 O O15 4 0.0000 0.2430 0.0479 1 O O16 4 0.0000 0.2498 0.9520 1 O O17 4 0.0000 0.2498 0.2016 1 O O18 4 0.0000 0.2498 0.7983 1 O O19 4 0.5000 0.2493 0.1528 1 O O20 4 0.5000 0.2497 0.8472 1 O O21 4 0.5000 0.2500 0.7500 1 O O22 2 0.0000 0.0000 0.0007 1 O O23 2 0.0000 0.0000 0.0965 1 O O24 2 0.0000 0.0000 0.4033 1 O O25 2 0.0000 0.0000 0.5003 1 O O26 2 0.0000 0.0000 0.5969 1 O O27 2 0.0000 0.0000 0.9035 1 O O28 2 0.5000 0.0000 0.0481 1 O O29 2 0.5000 0.0000 0.2017 1 O O30 2 0.5000 0.0000 0.2983 1 O O31 2 0.5000 0.0000 0.4519 1 O O32 2 0.5000 0.0000 0.5480 1 O O33 2 0.5000 0.0000 0.7016 1 O O34 2 0.5000 0.0000 0.7983 1 O O35 2 0.5000 0.0000 0.9521 1 ]
ALEX_PBE
agm002438798
Ca3InSe
data_[Ca3In1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5307] _cell_length_b [5.5307] _cell_length_c [5.5307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3InSe] _chemical_formula_sum '[Ca3 In1 Se1]' _cell_volume [169.1765] _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 3 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005693976
Sr2GaRh3
data_[Sr6Ga3Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7071] _cell_length_b [5.7071] _cell_length_c [12.5271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2GaRh3] _chemical_formula_sum '[Sr6 Ga3 Rh9]' _cell_volume [353.3585] _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 [ Sr Sr0 6 0.0000 0.0000 0.3734 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Rh Rh2 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006021222
Ce3GaSb4
data_[Ce3Ga1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3151] _cell_length_b [6.3151] _cell_length_c [6.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3GaSb4] _chemical_formula_sum '[Ce3 Ga1 Sb4]' _cell_volume [251.8525] _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 3 0.0000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003368796
Ac12Si5N2
data_[Ac24Si10N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7519] _cell_length_b [7.9490] _cell_length_c [9.6419] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac12Si5N2] _chemical_formula_sum '[Ac24 Si10 N4]' _cell_volume [1309.7513] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1492 0.2450 0.5712 1 Ac Ac1 8 0.1579 0.2489 0.0813 1 Ac Ac2 4 0.0023 0.5000 0.1988 1 Ac Ac3 4 0.0047 0.0000 0.8213 1 Si Si4 4 0.1829 0.5000 0.8374 1 Si Si5 4 0.1946 0.5000 0.3498 1 Si Si6 2 0.0000 0.0000 0.5000 1 N N7 4 0.0000 0.2662 0.0000 1 ]
ALEX_PBE
agm001563975
MnSiBrN2
data_[Mn1Si1Br1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9137] _cell_length_b [3.9137] _cell_length_c [4.6181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSiBrN2] _chemical_formula_sum '[Mn1 Si1 Br1 N2]' _cell_volume [70.7356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Si Si1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004741467
LaTb2Pm2Ho
data_[La2Tb4Pm4Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.9888] _cell_length_b [16.4762] _cell_length_c [3.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaTb2Pm2Ho] _chemical_formula_sum '[La2 Tb4 Pm4 Ho2]' _cell_volume [407.2344] _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 0.2499 0.6549 0.5000 1 La La1 2 0.0000 0.0000 0.5000 1 Pm Pm2 4 0.2473 0.3406 0.5000 1 Ho Ho3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004899079
CdBi2PtO8
data_[Cd1Bi2Pt1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8797] _cell_length_b [6.9192] _cell_length_c [4.8913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CdBi2PtO8] _chemical_formula_sum '[Cd1 Bi2 Pt1 O8]' _cell_volume [165.1322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.5000 0.5000 1 Bi Bi1 2 0.5000 0.2476 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 O O3 4 0.2111 0.2244 0.6614 1 O O4 2 0.2583 0.0000 0.1806 1 O O5 2 0.2959 0.5000 0.1688 1 ]
ALEX_PBE
agm004842496
HoEr2SbN4
data_[Ho1Er2Sb1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9950] _cell_length_b [3.4526] _cell_length_c [6.0022] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HoEr2SbN4] _chemical_formula_sum '[Ho1 Er2 Sb1 N4]' _cell_volume [117.2689] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.0000 1 Er Er1 1 0.0000 0.5000 0.5000 1 Er Er2 1 0.5000 0.0000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 N N4 2 0.2553 0.0000 0.7428 1 N N5 2 0.2634 0.5000 0.2644 1 ]
ALEX_PBE
agm005711544
Pu4Cl5F4
data_[Pu8Cl10F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.1496] _cell_length_b [11.1496] _cell_length_c [4.1081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pu4Cl5F4] _chemical_formula_sum '[Pu8 Cl10 F8]' _cell_volume [510.6882] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.0484 0.7324 0.0000 1 Cl Cl1 8 0.1349 0.2051 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 F F3 8 0.0815 0.6127 0.5000 1 ]
ALEX_PBE
agm004595859
Pm6C2SO3
data_[Pm12C4S2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0803] _cell_length_b [3.7019] _cell_length_c [7.4252] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6C2SO3] _chemical_formula_sum '[Pm12 C4 S2 O6]' _cell_volume [432.6398] _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 0.0058 0.0000 0.2765 1 Pm Pm1 4 0.1694 0.5000 0.5824 1 Pm Pm2 4 0.1757 0.5000 0.1003 1 C C3 4 0.1656 0.0000 0.3341 1 S S4 2 0.0000 0.5000 0.0000 1 O O5 4 0.1709 0.0000 0.8373 1 O O6 2 0.0000 0.5000 0.5000 1 ]
OQMD
552555
SiTc2Ir
data_[Si4Tc8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0943] _cell_length_b [6.0943] _cell_length_c [6.0943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiTc2Ir] _chemical_formula_sum '[Si4 Tc8 Ir4]' _cell_volume [226.3457] _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 [ Tc Tc0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002028470
TiZnSn
data_[Ti4Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7128] _cell_length_b [4.0380] _cell_length_c [5.8382] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TiZnSn] _chemical_formula_sum '[Ti4 Zn4 Sn4]' _cell_volume [217.3523] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0534 0.5000 0.7691 1 Ti Ti1 2 0.3533 0.5000 0.4329 1 Zn Zn2 2 0.0230 0.5000 0.2656 1 Zn Zn3 2 0.2082 0.0000 0.1011 1 Sn Sn4 2 0.1875 0.0000 0.5724 1 Sn Sn5 2 0.3896 0.5000 0.9501 1 ]
ALEX_PBE
agm005144059
Tb2Sm2ErMg5
data_[Tb4Sm4Er2Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.5957] _cell_length_b [10.5957] _cell_length_c [5.0753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2Sm2ErMg5] _chemical_formula_sum '[Tb4 Sm4 Er2 Mg10]' _cell_volume [569.7956] _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 0.1203 0.6203 0.0000 1 Sm Sm1 4 0.1774 0.3226 0.0000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Mg Mg3 8 0.0678 0.8030 0.5000 1 Mg Mg4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005099954
TlPdRhCl6
data_[Tl1Pd1Rh1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4256] _cell_length_b [6.4256] _cell_length_c [7.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [TlPdRhCl6] _chemical_formula_sum '[Tl1 Pd1 Rh1 Cl6]' _cell_volume [252.6589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.3333 0.6667 0.5000 1 Rh Rh2 1 0.6667 0.3333 0.5000 1 Cl Cl3 6 0.3740 0.0210 0.6907 1 ]
ALEX_SCAN
agm003196293
BeCu2
data_[Be4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8917] _cell_length_b [11.6213] _cell_length_c [2.6965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BeCu2] _chemical_formula_sum '[Be4 Cu8]' _cell_volume [121.9534] _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 [ Be Be0 4 0.0000 0.3375 0.0000 1 Cu Cu1 4 0.0000 0.1778 0.5000 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.5000 1 ]
OQMD
739886
Zr2CdB
data_[Zr8Cd4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6614] _cell_length_b [6.6614] _cell_length_c [6.6614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2CdB] _chemical_formula_sum '[Zr8 Cd4 B4]' _cell_volume [295.5992] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 B B3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005722514
La11Dy9Y4
data_[La22Dy18Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [17.2444] _cell_length_b [26.0745] _cell_length_c [3.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La11Dy9Y4] _chemical_formula_sum '[La22 Dy18 Y8]' _cell_volume [1663.5683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2210 0.1812 0.0000 1 La La1 4 0.0000 0.1602 0.0000 1 La La2 4 0.0000 0.3681 0.0000 1 La La3 4 0.2088 0.5000 0.0000 1 La La4 2 0.0000 0.0000 0.0000 1 Dy Dy5 8 0.1013 0.2679 0.5000 1 Dy Dy6 8 0.1405 0.0726 0.5000 1 Y Y7 8 0.1579 0.3980 0.5000 1 Dy Dy8 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002790606
Sc2AlAg
data_[Sc8Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0710] _cell_length_b [4.0710] _cell_length_c [20.0916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2AlAg] _chemical_formula_sum '[Sc8 Al4 Ag4]' _cell_volume [332.9757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2447 0.2500 0.1250 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1738587
TmV2O6
data_[Tm2V4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5959] _cell_length_b [3.6531] _cell_length_c [6.9448] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmV2O6] _chemical_formula_sum '[Tm2 V4 O12]' _cell_volume [233.1175] _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 V V1 4 0.2199 0.0000 0.6615 1 O O2 4 0.0610 0.0000 0.7178 1 O O3 4 0.1400 0.5000 0.1025 1 O O4 4 0.2489 0.0000 0.3863 1 ]
OQMD
755274
PrTi
data_[Pr4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9721] _cell_length_b [7.2809] _cell_length_c [5.7413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [PrTi] _chemical_formula_sum '[Pr4 Ti4]' _cell_volume [207.8423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.5000 0.2884 0.1679 1 Pr Pr1 1 0.0000 0.0000 0.0270 1 Pr Pr2 1 0.5000 0.0000 0.6092 1 Ti Ti3 2 0.0000 0.3204 0.5344 1 Ti Ti4 1 0.0000 0.5000 0.9471 1 Ti Ti5 1 0.5000 0.5000 0.6787 1 ]
QE_TB
JQE-226046
BeTl4Ir
data_[Be4Tl16Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1595] _cell_length_b [8.1595] _cell_length_c [8.1595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTl4Ir] _chemical_formula_sum '[Be4 Tl16 Ir4]' _cell_volume [543.2303] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Tl Tl1 16 0.1247 0.1247 0.6247 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005074893
TiInTeO6
data_[Ti2In2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2753] _cell_length_b [5.2753] _cell_length_c [9.2932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TiInTeO6] _chemical_formula_sum '[Ti2 In2 Te2 O12]' _cell_volume [223.9677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3333 0.6667 0.7500 1 In In1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0080 0.3575 0.6341 1 ]
ALEX_PBE
agm002424711
MoPbBr3
data_[Mo1Pb1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3636] _cell_length_b [5.3636] _cell_length_c [5.3636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MoPbBr3] _chemical_formula_sum '[Mo1 Pb1 Br3]' _cell_volume [154.2994] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]