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8.78k
MP
mp-1183300
Ba3Se
data_[Ba3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4570] _cell_length_b [5.4570] _cell_length_c [5.4570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3Se] _chemical_formula_sum '[Ba3 Se1]' _cell_volume [162.5029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.5000 0.5000 1 Se Se1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002681787
Ge2HCl
data_[Ge8H4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5325] _cell_length_b [6.5325] _cell_length_c [6.5325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2HCl] _chemical_formula_sum '[Ge8 H4 Cl4]' _cell_volume [278.7670] _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 8 0.2500 0.2500 0.2500 1 H H1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004965007
Cs2KNiH6
data_[Cs2K1Ni1H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3862] _cell_length_b [6.3862] _cell_length_c [6.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2KNiH6] _chemical_formula_sum '[Cs2 K1 Ni1 H6]' _cell_volume [236.2436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.8553 1 K K1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 H H3 6 0.1136 0.2273 0.1328 1 ]
ALEX_SCAN
agm003184491
YZrSb2
data_[Y3Zr3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1725] _cell_length_b [4.1725] _cell_length_c [20.7721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YZrSb2] _chemical_formula_sum '[Y3 Zr3 Sb6]' _cell_volume [313.1853] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 6 0.0000 0.0000 0.2456 1 ]
MP
mp-866500
Ce3MnAlS7
data_[Ce6Mn2Al2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.0622] _cell_length_b [10.0622] _cell_length_c [5.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [Ce3MnAlS7] _chemical_formula_sum '[Ce6 Mn2 Al2 S14]' _cell_volume [526.0076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.1408 0.3724 0.2439 1 Mn Mn1 2 0.0000 0.0000 0.0216 1 Al Al2 2 0.3333 0.6667 0.6626 1 S S3 6 0.0923 0.2385 0.7888 1 S S4 6 0.0989 0.5792 0.5165 1 S S5 2 0.3333 0.6667 0.0349 1 ]
ALEX_PBE
agm001341103
TmZnGaCu
data_[Tm4Zn4Ga4Cu4] 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 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4773] _cell_length_b [6.4773] _cell_length_c [6.4773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZnGaCu] _chemical_formula_sum '[Tm4 Zn4 Ga4 Cu4]' _cell_volume [271.7573] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003658905
Cd4HgO5
data_[Cd8Hg2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.6373] _cell_length_b [7.6373] _cell_length_c [4.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Cd4HgO5] _chemical_formula_sum '[Cd8 Hg2 O10]' _cell_volume [279.1761] _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 8 0.1030 0.6990 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1060 0.6915 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001448691
KYCdB2
data_[K1Y1Cd1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8134] _cell_length_b [4.8134] _cell_length_c [5.2302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KYCdB2] _chemical_formula_sum '[K1 Y1 Cd1 B2]' _cell_volume [121.1766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 B B3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1228205
Ba4CaMn2MoO12
data_[Ba12Ca3Mn6Mo3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.9298] _cell_length_b [5.9298] _cell_length_c [29.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba4CaMn2MoO12] _chemical_formula_sum '[Ba12 Ca3 Mn6 Mo3 O36]' _cell_volume [902.3113] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.2238 1 Ba Ba1 3 0.0000 0.0000 0.3671 1 Ba Ba2 3 0.0000 0.0000 0.6282 1 Ba Ba3 3 0.0000 0.0000 0.7978 1 Ca Ca4 3 0.0000 0.0000 0.5039 1 Mn Mn5 3 0.0000 0.0000 0.9112 1 Mn Mn6 3 0.0000 0.0000 0.9974 1 Mo Mo7 3 0.0000 0.0000 0.0885 1 O O8 9 0.0170 0.5085 0.7855 1 O O9 9 0.0389 0.5195 0.6246 1 O O10 9 0.1812 0.3624 0.5438 1 O O11 9 0.1880 0.3759 0.7069 1 ]
ALEX_PBE
agm003343459
La2Ga3Pd5
data_[La8Ga12Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [10.9205] _cell_length_b [12.1337] _cell_length_c [5.9520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [La2Ga3Pd5] _chemical_formula_sum '[La8 Ga12 Pd20]' _cell_volume [788.6751] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2265 0.3650 0.0000 1 Ga Ga1 8 0.0996 0.3569 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.2500 1 Pd Pd3 8 0.0000 0.2143 0.2500 1 Pd Pd4 8 0.1752 0.0961 0.0000 1 Pd Pd5 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003897147
Li2CuSi
data_[Li4Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9780] _cell_length_b [7.9240] _cell_length_c [2.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2CuSi] _chemical_formula_sum '[Li4 Cu2 Si2]' _cell_volume [106.9645] _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 0.2500 0.2500 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003219584
Mo3P
data_[Mo12P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9578] _cell_length_b [7.6304] _cell_length_c [5.0808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mo3P] _chemical_formula_sum '[Mo12 P4]' _cell_volume [230.9731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 8 0.1887 0.0513 0.6407 1 Mo Mo1 4 0.0254 0.2500 0.1454 1 P P2 4 0.1137 0.7500 0.4148 1 ]
ALEX_PBE
agm003683669
Na(In2Pt)6
data_[Na3In36Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.6608] _cell_length_b [12.6608] _cell_length_c [9.2639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na(In2Pt)6] _chemical_formula_sum '[Na3 In36 Pt18]' _cell_volume [1286.0065] _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 In In1 18 0.0000 0.3807 0.5000 1 In In2 18 0.0851 0.1701 0.3176 1 Pt Pt3 18 0.0522 0.5261 0.2521 1 ]
ALEX_SCAN
agm002801788
Ba2BeHg
data_[Ba8Be4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7372] _cell_length_b [8.7372] _cell_length_c [7.6482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2BeHg] _chemical_formula_sum '[Ba8 Be4 Hg4]' _cell_volume [583.8486] _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 0.2279 0.2500 0.6250 1 Be Be1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002268715
NpCuPbSe3
data_[Np4Cu4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0229] _cell_length_b [13.4072] _cell_length_c [10.4000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpCuPbSe3] _chemical_formula_sum '[Np4 Cu4 Pb4 Se12]' _cell_volume [560.9351] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.4699 0.2500 1 Pb Pb2 4 0.0000 0.2333 0.7500 1 Se Se3 8 0.0000 0.3596 0.0628 1 Se Se4 4 0.0000 0.0790 0.2500 1 ]
ALEX_PBE
agm001324546
GdAlCdAg
data_[Gd4Al4Cd4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9988] _cell_length_b [6.9988] _cell_length_c [6.9988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdAlCdAg] _chemical_formula_sum '[Gd4 Al4 Cd4 Ag4]' _cell_volume [342.8171] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
OQMD
559245
Rb2NdTi
data_[Rb8Nd4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9345] _cell_length_b [8.9345] _cell_length_c [8.9345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2NdTi] _chemical_formula_sum '[Rb8 Nd4 Ti4]' _cell_volume [713.2067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003391750
Zr2Ga2Pd
data_[Zr8Ga8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3617] _cell_length_b [4.1219] _cell_length_c [9.7548] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2Ga2Pd] _chemical_formula_sum '[Zr8 Ga8 Pd4]' _cell_volume [371.0972] _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 0.0027 0.5000 0.1790 1 Zr Zr1 4 0.1819 0.5000 0.6017 1 Ga Ga2 4 0.0322 0.0000 0.3862 1 Ga Ga3 4 0.1352 0.0000 0.0695 1 Pd Pd4 4 0.2167 0.0000 0.8532 1 ]
ALEX_PBE
agm002873367
SrGe2O
data_[Sr4Ge8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9467] _cell_length_b [4.9467] _cell_length_c [15.4661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrGe2O] _chemical_formula_sum '[Sr4 Ge8 O4]' _cell_volume [378.4507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.0000 0.2500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1238293
ThNp2
data_[Th8Np16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.6836] _cell_length_b [12.6836] _cell_length_c [12.6836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ThNp2] _chemical_formula_sum '[Th8 Np16]' _cell_volume [2040.4686] _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 [ Th Th0 8 0.0000 0.0000 0.5000 1 Np Np1 16 0.1250 0.1250 0.6250 1 ]
OQMD
1749593
TbCeS3
data_[Tb4Ce4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4629] _cell_length_b [4.0474] _cell_length_c [15.5231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbCeS3] _chemical_formula_sum '[Tb4 Ce4 S12]' _cell_volume [468.8752] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2300 0.2500 0.5434 1 Ce Ce1 4 0.1429 0.7500 0.7997 1 S S2 4 0.0112 0.7500 0.6046 1 S S3 4 0.1254 0.2500 0.9392 1 S S4 4 0.1499 0.7500 0.2147 1 ]
ALEX_PBE
agm006074412
La5PrNd4
data_[La10Pr2Nd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [29.1198] _cell_length_b [3.5609] _cell_length_c [7.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5PrNd4] _chemical_formula_sum '[La10 Pr2 Nd8]' _cell_volume [725.0238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2009 0.0000 0.5927 1 La La1 4 0.2054 0.0000 0.1055 1 La La2 2 0.0000 0.5000 0.5000 1 Pr Pr3 2 0.0000 0.5000 0.0000 1 Nd Nd4 4 0.0945 0.0000 0.2976 1 Nd Nd5 4 0.1075 0.5000 0.8085 1 ]
ALEX_PBE
agm004696020
K3Nd3NbS8
data_[K9Nd9Nb3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1119] _cell_length_b [8.1119] _cell_length_c [22.5857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Nd3NbS8] _chemical_formula_sum '[K9 Nd9 Nb3 S24]' _cell_volume [1287.0898] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 Nd Nd1 9 0.0000 0.5000 0.0000 1 Nb Nb2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0316 0.5158 0.7308 1 S S4 6 0.0000 0.0000 0.2633 1 ]
ALEX_PBE
agm001327497
CaPrCdIr
data_[Ca4Pr4Cd4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2973] _cell_length_b [7.2973] _cell_length_c [7.2973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrCdIr] _chemical_formula_sum '[Ca4 Pr4 Cd4 Ir4]' _cell_volume [388.5812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003417985
La2NdSn3
data_[La4Nd2Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.7165] _cell_length_b [6.5069] _cell_length_c [13.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2NdSn3] _chemical_formula_sum '[La4 Nd2 Sn6]' _cell_volume [413.6298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.3313 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.3392 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006014192
Pa4Al12Pt
data_[Pa8Al24Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6673] _cell_length_b [8.6673] _cell_length_c [8.6673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pa4Al12Pt] _chemical_formula_sum '[Pa8 Al24 Pt2]' _cell_volume [651.1147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 8 0.2500 0.2500 0.2500 1 Al Al1 12 0.0000 0.0000 0.2962 1 Al Al2 12 0.0000 0.2500 0.5000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006072884
Tb4TmSc5
data_[Tb8Tm2Sc10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6812] _cell_length_b [5.3468] _cell_length_c [9.6853] _cell_angle_alpha [90.0000] _cell_angle_beta [129.4529] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4TmSc5] _chemical_formula_sum '[Tb8 Tm2 Sc10]' _cell_volume [587.0477] _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 0.2466 0.0000 0.1330 1 Tb Tb1 4 0.2483 0.5000 0.3735 1 Tm Tm2 2 0.0000 0.5000 0.5000 1 Sc Sc3 4 0.0522 0.0000 0.7123 1 Sc Sc4 4 0.0534 0.5000 0.9014 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001248559
AlIrPd2
data_[Al1Ir1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8328] _cell_length_b [3.8328] _cell_length_c [3.9942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlIrPd2] _chemical_formula_sum '[Al1 Ir1 Pd2]' _cell_volume [58.6771] _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 Pd Pd1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005626394
Mn2Os3Ru4
data_[Mn8Os12Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.3115] _cell_length_b [8.8745] _cell_length_c [4.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn2Os3Ru4] _chemical_formula_sum '[Mn8 Os12 Ru16]' _cell_volume [497.5353] _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 [ Mn Mn0 8 0.1055 0.3717 0.2909 1 Ru Ru1 8 0.0614 0.1173 0.0245 1 Os Os2 8 0.1704 0.1523 0.5824 1 Ru Ru3 8 0.2217 0.3978 0.8909 1 Os Os4 4 0.0000 0.3794 0.7500 1 ]
ALEX_SCAN
agm002929877
Li2Cd2Pb
data_[Li4Cd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9620] _cell_length_b [3.9620] _cell_length_c [14.1587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Cd2Pb] _chemical_formula_sum '[Li4 Cd4 Pb2]' _cell_volume [222.2578] _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 Cd Cd1 4 0.0000 0.0000 0.3919 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001385828
TmPaTcIr
data_[Tm4Pa4Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8456] _cell_length_b [6.8456] _cell_length_c [6.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPaTcIr] _chemical_formula_sum '[Tm4 Pa4 Tc4 Ir4]' _cell_volume [320.7970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004038464
Li2SiOs
data_[Li4Si2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.0120] _cell_length_b [4.6276] _cell_length_c [8.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Li2SiOs] _chemical_formula_sum '[Li4 Si2 Os2]' _cell_volume [121.5939] _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 0.9731 1 Li Li1 2 0.0000 0.5000 0.2735 1 Si Si2 2 0.0000 0.5000 0.7319 1 Os Os3 2 0.0000 0.0000 0.5214 1 ]
ALEX_PBE
agm004926686
Dy2SiHRh6
data_[Dy8Si4H4Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5054] _cell_length_b [8.5054] _cell_length_c [8.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2SiHRh6] _chemical_formula_sum '[Dy8 Si4 H4 Rh24]' _cell_volume [615.2959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 Rh Rh3 24 0.0000 0.0000 0.2324 1 ]
OQMD
1499848
Sm2Dy2CBr3Cl2
data_[Sm4Dy4C2Br6Cl4] 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 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4011] _cell_length_b [3.8074] _cell_length_c [8.1280] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8340] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Dy2CBr3Cl2] _chemical_formula_sum '[Sm4 Dy4 C2 Br6 Cl4]' _cell_volume [522.8812] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1461 0.5000 0.0786 1 Dy Dy1 4 0.0022 0.0000 0.7994 1 C C2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1652 0.0000 0.3545 1 Br Br4 2 0.0000 0.5000 0.5000 1 Cl Cl5 4 0.1675 0.0000 0.8361 1 ]
ALEX_PBE
agm001547105
BiRhPbSe2
data_[Bi1Rh1Pb1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9006] _cell_length_b [4.9006] _cell_length_c [5.5360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiRhPbSe2] _chemical_formula_sum '[Bi1 Rh1 Pb1 Se2]' _cell_volume [132.9513] _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 [ Bi Bi0 1 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003552281
LaTb3Pr4
data_[La2Tb6Pr8] 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 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.8364] _cell_length_b [7.4133] _cell_length_c [6.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [LaTb3Pr4] _chemical_formula_sum '[La2 Tb6 Pr8]' _cell_volume [561.3688] _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 0.2498 0.8787 0.4803 1 Tb Tb1 2 0.0000 0.1230 0.6474 1 La La2 2 0.0000 0.8757 0.1472 1 Pr Pr3 4 0.2463 0.3737 0.4827 1 Pr Pr4 2 0.0000 0.3710 0.1425 1 Pr Pr5 2 0.0000 0.6290 0.6521 1 ]
ALEX_PBE
agm005845562
Hf2Mn3Be
data_[Hf6Mn9Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8182] _cell_length_b [4.8182] _cell_length_c [12.1262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2Mn3Be] _chemical_formula_sum '[Hf6 Mn9 Be3]' _cell_volume [243.7997] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.3775 1 Mn Mn1 9 0.0000 0.5000 0.5000 1 Be Be2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1114265
MnTcAg2
data_[Mn4Tc4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3498] _cell_length_b [6.3498] _cell_length_c [6.3498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnTcAg2] _chemical_formula_sum '[Mn4 Tc4 Ag8]' _cell_volume [256.0234] _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 [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-27313
GaAg2
data_[Ga1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0913] _cell_length_b [4.0913] _cell_length_c [3.4590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAg2] _chemical_formula_sum '[Ga1 Ag2]' _cell_volume [57.9003] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 ]
OQMD
1575523
CrIn2HgBr6
data_[Cr4In8Hg4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7698] _cell_length_b [10.7698] _cell_length_c [10.7698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrIn2HgBr6] _chemical_formula_sum '[Cr4 In8 Hg4 Br24]' _cell_volume [1249.1601] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2350 1 ]
ALEX_PBE
agm004007098
OsRh2Cl
data_[Os2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5314] _cell_length_b [7.7832] _cell_length_c [2.7567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [OsRh2Cl] _chemical_formula_sum '[Os2 Rh4 Cl2]' _cell_volume [118.6842] _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 [ Os Os0 2 0.0000 0.5000 0.5000 1 Rh Rh1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001961460
NaSr2Ca
data_[Na3Sr6Ca3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1083] _cell_length_b [4.1083] _cell_length_c [39.4221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaSr2Ca] _chemical_formula_sum '[Na3 Sr6 Ca3]' _cell_volume [576.2192] _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 Sr Sr1 6 0.0000 0.0000 0.2504 1 Ca Ca2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001938442
Tm2CdSb
data_[Tm6Cd3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1310] _cell_length_b [4.1310] _cell_length_c [23.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2CdSb] _chemical_formula_sum '[Tm6 Cd3 Sb3]' _cell_volume [346.1487] _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 0.2555 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001936552
Y2TmRh
data_[Y6Tm3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5796] _cell_length_b [3.5796] _cell_length_c [31.5371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2TmRh] _chemical_formula_sum '[Y6 Tm3 Rh3]' _cell_volume [349.9704] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1084 1 Tm Tm1 3 0.0000 0.0000 0.0000 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002668328
Ga2CuSe
data_[Ga8Cu4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5551] _cell_length_b [6.5551] _cell_length_c [6.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ga2CuSe] _chemical_formula_sum '[Ga8 Cu4 Se4]' _cell_volume [281.6645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006063860
SrTi3O6
data_[Sr3Ti9O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.3612] _cell_length_b [5.3612] _cell_length_c [14.1268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [SrTi3O6] _chemical_formula_sum '[Sr3 Ti9 O18]' _cell_volume [351.6453] _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 3 0.0000 0.0000 0.8866 1 Ti Ti1 3 0.0000 0.0000 0.1447 1 Ti Ti2 3 0.0000 0.0000 0.3502 1 Ti Ti3 3 0.0000 0.0000 0.6537 1 O O4 9 0.0175 0.5647 0.9148 1 O O5 9 0.0249 0.3352 0.7401 1 ]
ALEX_PBE
agm004583318
Na2Y2PuS6
data_[Na4Y4Pu2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9107] _cell_length_b [11.9353] _cell_length_c [7.1116] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7944] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Y2PuS6] _chemical_formula_sum '[Na4 Y4 Pu2 S12]' _cell_volume [555.3015] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1684 0.5000 1 Y Y1 4 0.0000 0.3341 0.0000 1 Pu Pu2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2345 0.1655 0.2201 1 S S4 4 0.2495 0.0000 0.7803 1 ]
ALEX_PBE
agm001984214
NdHoZr2
data_[Nd3Ho3Zr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3674] _cell_length_b [3.3674] _cell_length_c [33.1092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHoZr2] _chemical_formula_sum '[Nd3 Ho3 Zr6]' _cell_volume [325.1369] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Zr Zr2 6 0.0000 0.0000 0.2488 1 ]
ALEX_PBE
agm004590439
AcMg2Ge2Pd7
data_[Ac2Mg4Ge4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9250] _cell_length_b [6.0490] _cell_length_c [12.1246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcMg2Ge2Pd7] _chemical_formula_sum '[Ac2 Mg4 Ge4 Pd14]' _cell_volume [434.5486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.3372 1 Ge Ge2 4 0.0000 0.5000 0.3130 1 Pd Pd3 8 0.2500 0.2500 0.1894 1 Pd Pd4 4 0.0000 0.2787 0.5000 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002183740
SbAu
data_[Sb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1130] _cell_length_b [3.8358] _cell_length_c [5.5925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SbAu] _chemical_formula_sum '[Sb4 Au4]' _cell_volume [174.0390] _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 [ Sb Sb0 4 0.1570 0.2500 0.8448 1 Au Au1 4 0.0843 0.2500 0.3393 1 ]
ALEX_PBE
agm001203751
Pa2CuRu
data_[Pa2Cu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7333] _cell_length_b [4.7333] _cell_length_c [3.5623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2CuRu] _chemical_formula_sum '[Pa2 Cu1 Ru1]' _cell_volume [79.8114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1332660
Si17Ge13PPt
data_[Si17Ge13P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8662] _cell_length_b [10.3397] _cell_length_c [10.3720] _cell_angle_alpha [81.2461] _cell_angle_beta [83.6780] _cell_angle_gamma [71.3680] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Si17Ge13PPt] _chemical_formula_sum '[Si17 Ge13 P1 Pt1]' _cell_volume [688.1536] _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 0.0049 0.5026 0.4953 1 Si Si1 1 0.0084 0.6282 0.1187 1 Si Si2 1 0.3585 0.9105 0.9965 1 Si Si3 1 0.3716 0.4288 0.4790 1 Si Si4 1 0.3734 0.5587 0.1023 1 Si Si5 1 0.3744 0.7977 0.3540 1 Si Si6 1 0.3800 0.1722 0.2287 1 Si Si7 1 0.4943 0.5684 0.3063 1 Si Si8 1 0.4988 0.4366 0.6811 1 Si Si9 1 0.4993 0.9383 0.1849 1 Si Si10 1 0.5000 0.3212 0.0642 1 Si Si11 1 0.8649 0.2362 0.0506 1 Si Si12 1 0.8668 0.8603 0.1665 1 Si Si13 1 0.8727 0.7294 0.5467 1 Si Si14 1 0.8756 0.1085 0.4239 1 Si Si15 1 0.9964 0.0049 0.0055 1 Si Si16 1 0.9972 0.1231 0.6239 1 Ge Ge17 1 0.0021 0.7430 0.7513 1 Ge Ge18 1 0.0023 0.3750 0.8788 1 Ge Ge19 1 0.0062 0.2474 0.2496 1 Ge Ge20 1 0.3701 0.0468 0.6088 1 Ge Ge21 1 0.3806 0.6630 0.7485 1 Ge Ge22 1 0.3821 0.2960 0.8612 1 Ge Ge23 1 0.4939 0.0513 0.8219 1 Ge Ge24 1 0.4995 0.8067 0.5606 1 Ge Ge25 1 0.5021 0.1924 0.4324 1 Ge Ge26 1 0.8707 0.4901 0.2926 1 Ge Ge27 1 0.8719 0.3616 0.6673 1 Ge Ge28 1 0.8744 0.9831 0.8025 1 Ge Ge29 1 0.9993 0.8730 0.3728 1 P P30 1 0.8823 0.6060 0.9291 1 Pt Pt31 1 0.5253 0.6888 0.9444 1 ]
ALEX_PBE
agm001494294
B2PbNO
data_[B2Pb1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 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 [3.2347] _cell_length_b [3.2347] _cell_length_c [6.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [B2PbNO] _chemical_formula_sum '[B2 Pb1 N1 O1]' _cell_volume [65.9494] _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 [ B B0 2 0.0000 0.5000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002460002
CrHg3Sb
data_[Cr1Hg3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5199] _cell_length_b [5.5199] _cell_length_c [5.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrHg3Sb] _chemical_formula_sum '[Cr1 Hg3 Sb1]' _cell_volume [168.1876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005192821
CeInSnBi
data_[Ce1In1Sn1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5931] _cell_length_b [4.8536] _cell_length_c [4.9302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CeInSnBi] _chemical_formula_sum '[Ce1 In1 Sn1 Bi1]' _cell_volume [109.9100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004693414
Pm3GaAg3S8
data_[Pm9Ga3Ag9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1043] _cell_length_b [8.1043] _cell_length_c [18.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm3GaAg3S8] _chemical_formula_sum '[Pm9 Ga3 Ag9 S24]' _cell_volume [1034.9697] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 9 0.0000 0.5000 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.0000 1 Ag Ag2 9 0.0000 0.5000 0.5000 1 S S3 18 0.0356 0.5178 0.7447 1 S S4 6 0.0000 0.0000 0.2524 1 ]
ALEX_PBE
agm001509163
CuSb2NF
data_[Cu1Sb2N1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9223] _cell_length_b [4.9223] _cell_length_c [3.6376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuSb2NF] _chemical_formula_sum '[Cu1 Sb2 N1 F1]' _cell_volume [88.1363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 N N2 1 0.0000 0.0000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001367106
NaLiPrZn
data_[Na4Li4Pr4Zn4] 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 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3329] _cell_length_b [7.3329] _cell_length_c [7.3329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLiPrZn] _chemical_formula_sum '[Na4 Li4 Pr4 Zn4]' _cell_volume [394.2931] _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 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Pr Pr2 4 0.2500 0.2500 0.7500 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001183992
NdHfRu4
data_[Nd4Hf4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5059] _cell_length_b [7.5059] _cell_length_c [7.5059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHfRu4] _chemical_formula_sum '[Nd4 Hf4 Ru16]' _cell_volume [422.8708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Ru Ru2 16 0.1244 0.1244 0.6244 1 ]
OQMD
757995
SrZr3
data_[Sr2Zr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.2526] _cell_length_b [6.6100] _cell_length_c [6.4505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [SrZr3] _chemical_formula_sum '[Sr2 Zr6]' _cell_volume [223.9609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.6175 1 Zr Zr1 4 0.0000 0.2424 0.1105 1 Zr Zr2 2 0.0000 0.5000 0.7243 1 ]
ALEX_PBE
agm004717163
Pm8CoSi3I4
data_[Pm24Co3Si9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5413] _cell_length_b [8.5413] _cell_length_c [23.0725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8CoSi3I4] _chemical_formula_sum '[Pm24 Co3 Si9 I12]' _cell_volume [1457.7301] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0167 0.5084 0.7301 1 Pm Pm1 6 0.0000 0.0000 0.2670 1 Co Co2 3 -0.0000 -0.0000 0.0000 1 Si Si3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005513724
CuMo2
data_[Cu4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.2308] _cell_length_b [4.2140] _cell_length_c [7.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CuMo2] _chemical_formula_sum '[Cu4 Mo8]' _cell_volume [176.2394] _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 [ Cu Cu0 4 0.1413 0.2500 0.6164 1 Mo Mo1 4 0.1269 0.2500 0.2814 1 Mo Mo2 4 0.1349 0.2500 0.9496 1 ]
ALEX_PBE
agm004513980
Ho2TiSi3Ir4
data_[Ho2Ti1Si3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0587] _cell_length_b [4.0587] _cell_length_c [10.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ho2TiSi3Ir4] _chemical_formula_sum '[Ho2 Ti1 Si3 Ir4]' _cell_volume [171.7217] _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 2 0.0000 0.5000 0.2402 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.8735 1 Si Si3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.6438 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005179062
AcPmPrSm
data_[Ac2Pm2Pr2Sm2] 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 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.3092] _cell_length_b [5.3092] _cell_length_c [10.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcPmPrSm] _chemical_formula_sum '[Ac2 Pm2 Pr2 Sm2]' _cell_volume [298.2894] _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 0.0000 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.2500 1 Sm Sm3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001541793
Co2SbBrN
data_[Co2Sb1Br1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 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 [4.4533] _cell_length_b [4.4533] _cell_length_c [4.2180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Co2SbBrN] _chemical_formula_sum '[Co2 Sb1 Br1 N1]' _cell_volume [83.6518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002403663
Mn3BiB
data_[Mn3Bi1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1322] _cell_length_b [4.1322] _cell_length_c [4.1322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3BiB] _chemical_formula_sum '[Mn3 Bi1 B1]' _cell_volume [70.5590] _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 3 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002843283
KBaNi2
data_[K4Ba4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3218] _cell_length_b [8.3218] _cell_length_c [6.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KBaNi2] _chemical_formula_sum '[K4 Ba4 Ni8]' _cell_volume [425.6043] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2437 0.7500 0.1250 1 ]
ALEX_PBE
agm002883243
RbCo2S
data_[Rb4Co8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9828] _cell_length_b [4.9828] _cell_length_c [14.2561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbCo2S] _chemical_formula_sum '[Rb4 Co8 S4]' _cell_volume [353.9580] _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 0.0000 1 Co Co1 8 0.0000 0.2500 0.6250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004103688
InTe2Os
data_[In2Te4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1941] _cell_length_b [4.7998] _cell_length_c [12.7994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [InTe2Os] _chemical_formula_sum '[In2 Te4 Os2]' _cell_volume [196.2261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5688 1 Te Te1 2 0.0000 0.0000 0.9327 1 Te Te2 2 0.0000 0.5000 0.7322 1 Os Os3 2 0.0000 0.5000 0.2663 1 ]
ALEX_PBE
agm003678142
PrTm5Sb6
data_[Pr2Tm10Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5795] _cell_length_b [13.1327] _cell_length_c [7.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrTm5Sb6] _chemical_formula_sum '[Pr2 Tm10 Sb12]' _cell_volume [711.1698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.1629 0.5000 1 Tm Tm2 4 0.0000 0.3320 0.0000 1 Tm Tm3 2 0.0000 0.5000 0.5000 1 Sb Sb4 8 0.2437 0.3293 0.7439 1 Sb Sb5 4 0.2421 0.5000 0.2523 1 ]
ALEX_PBE
agm002835552
K2HgH
data_[K8Hg4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2707] _cell_length_b [8.2707] _cell_length_c [7.8707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [K2HgH] _chemical_formula_sum '[K8 Hg4 H4]' _cell_volume [538.3972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1539 0.2500 0.1250 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004601250
La3Pr2YTe6
data_[La6Pr4Y2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6914] _cell_length_b [4.5180] _cell_length_c [9.0868] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Pr2YTe6] _chemical_formula_sum '[La6 Pr4 Y2 Te12]' _cell_volume [788.2066] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1703 0.0000 0.8339 1 La La1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.1680 0.0000 0.3350 1 Y Y3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0007 0.0000 0.7613 1 Te Te5 4 0.1611 0.5000 0.0818 1 Te Te6 4 0.1664 0.5000 0.5819 1 ]
ALEX_PBE
agm003379023
Ho4Er3Ir4
data_[Ho8Er6Ir8] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7889] _cell_length_b [8.6030] _cell_length_c [15.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho4Er3Ir4] _chemical_formula_sum '[Ho8 Er6 Ir8]' _cell_volume [517.5791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.3099 0.3333 1 Er Er1 4 0.0000 0.5000 0.1002 1 Er Er2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.2506 1 Ir Ir4 4 0.0000 0.2125 0.5000 1 ]
ALEX_SCAN
agm002525207
MgMn3W
data_[Mg1Mn3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5402] _cell_length_b [4.5402] _cell_length_c [4.5402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgMn3W] _chemical_formula_sum '[Mg1 Mn3 W1]' _cell_volume [93.5876] _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 0.5000 0.5000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005024060
SmY3ErSc
data_[Sm4Y12Er4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9594] _cell_length_b [14.9456] _cell_length_c [9.9822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmY3ErSc] _chemical_formula_sum '[Sm4 Y12 Er4 Sc4]' _cell_volume [739.8974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.4970 0.7500 1 Y Y1 8 0.0000 0.3335 0.5012 1 Y Y2 4 0.0000 0.1687 0.7500 1 Er Er3 4 0.0000 0.0000 0.0000 1 Sc Sc4 4 0.0000 0.1670 0.2500 1 ]
ALEX_PBE
agm003008357
Y2Tc2P
data_[Y4Tc4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4194] _cell_length_b [6.4194] _cell_length_c [4.7441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Tc2P] _chemical_formula_sum '[Y4 Tc4 P2]' _cell_volume [195.4978] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1760 0.6760 0.5000 1 Tc Tc1 4 0.1345 0.3655 0.0000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005474796
ReTcW4
data_[Re4Tc4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3306] _cell_length_b [7.3306] _cell_length_c [7.3306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReTcW4] _chemical_formula_sum '[Re4 Tc4 W16]' _cell_volume [393.9215] _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 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1249 0.3751 0.8751 1 ]
ALEX_SCAN
agm002656966
CaHfTl2
data_[Ca4Hf4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2716] _cell_length_b [7.2716] _cell_length_c [7.2716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaHfTl2] _chemical_formula_sum '[Ca4 Hf4 Tl8]' _cell_volume [384.4934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Tl Tl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003982234
LaHg2Os
data_[La3Hg6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1035] _cell_length_b [3.1035] _cell_length_c [31.1267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaHg2Os] _chemical_formula_sum '[La3 Hg6 Os3]' _cell_volume [259.6317] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5000 1 Hg Hg1 6 0.0000 0.0000 0.2589 1 Os Os2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003336744
Tb3(YSc2)2
data_[Tb12Y8Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9289] _cell_length_b [11.3185] _cell_length_c [5.7693] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4132] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb3(YSc2)2] _chemical_formula_sum '[Tb12 Y8 Sc16]' _cell_volume [1031.4525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1632 0.1143 0.1016 1 Tb Tb1 4 0.0000 0.3465 0.2500 1 Y Y2 8 0.1168 0.3866 0.7908 1 Sc Sc3 8 0.0531 0.1172 0.5440 1 Sc Sc4 8 0.2310 0.3605 0.3456 1 ]
ALEX_PBE
agm001331698
CePrCdHg
data_[Ce4Pr4Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7112] _cell_length_b [7.7112] _cell_length_c [7.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePrCdHg] _chemical_formula_sum '[Ce4 Pr4 Cd4 Hg4]' _cell_volume [458.5292] _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 0.0000 0.5000 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001846807
PaRuSe
data_[Pa2Ru2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6661] _cell_length_b [3.6661] _cell_length_c [9.2554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PaRuSe] _chemical_formula_sum '[Pa2 Ru2 Se2]' _cell_volume [124.3971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.9286 1 Ru Ru1 2 0.0000 0.0000 0.3162 1 Se Se2 2 0.0000 0.0000 0.6052 1 ]
ALEX_PBE
agm006046245
Pm(YTm2)4
data_[Pm3Y12Tm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2773] _cell_length_b [7.2773] _cell_length_c [26.6355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm(YTm2)4] _chemical_formula_sum '[Pm3 Y12 Tm24]' _cell_volume [1221.6147] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Y Y1 9 0.0000 0.5000 0.0000 1 Y Y2 3 0.0000 0.0000 0.0000 1 Tm Tm3 18 0.0401 0.5200 0.7699 1 Tm Tm4 6 0.0000 0.0000 0.2187 1 ]
ALEX_PBE
agm005134308
Sm2AlB2Ru5
data_[Sm4Al2B4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6689] _cell_length_b [9.6689] _cell_length_c [3.1407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2AlB2Ru5] _chemical_formula_sum '[Sm4 Al2 B4 Ru10]' _cell_volume [293.6179] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1765 0.3235 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 B B2 4 0.1237 0.6237 0.0000 1 Ru Ru3 8 0.0685 0.7810 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
OQMD
1576327
Rb2CaAlH6
data_[Rb8Ca4Al4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3639] _cell_length_b [8.3639] _cell_length_c [8.3639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CaAlH6] _chemical_formula_sum '[Rb8 Ca4 Al4 H24]' _cell_volume [585.0910] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 H H3 24 0.0000 0.0000 0.2176 1 ]
ALEX_SCAN
agm003166356
NiAgAu2
data_[Ni1Ag1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8748] _cell_length_b [2.8748] _cell_length_c [7.3436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiAgAu2] _chemical_formula_sum '[Ni1 Ag1 Au2]' _cell_volume [60.6925] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.2755 1 ]
ALEX_PBE
agm002803856
SnSbBr2
data_[Sn4Sb4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4625] _cell_length_b [8.4625] _cell_length_c [6.8404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SnSbBr2] _chemical_formula_sum '[Sn4 Sb4 Br8]' _cell_volume [489.8662] _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 [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2490 0.2500 0.1250 1 ]
ALEX_SCAN
agm002754036
ZrTcPb2
data_[Zr4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8576] _cell_length_b [6.8576] _cell_length_c [6.8576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrTcPb2] _chemical_formula_sum '[Zr4 Tc4 Pb8]' _cell_volume [322.4876] _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 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004888343
PmV2GaO8
data_[Pm2V4Ga2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.0147] _cell_length_b [7.0147] _cell_length_c [6.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmV2GaO8] _chemical_formula_sum '[Pm2 V4 Ga2 O16]' _cell_volume [312.8572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7500 1 V V1 2 0.0000 0.0000 0.5000 1 V V2 2 0.0000 0.5000 0.2500 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 O O4 8 0.0000 0.1819 0.6830 1 O O5 8 0.0000 0.3008 0.0812 1 ]
ALEX_PBE
agm002554374
InCu3Ni
data_[In1Cu3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4322] _cell_length_b [4.4322] _cell_length_c [4.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InCu3Ni] _chemical_formula_sum '[In1 Cu3 Ni1]' _cell_volume [87.0700] _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 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003786680
LaPPb2
data_[La3P3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0414] _cell_length_b [4.0414] _cell_length_c [25.2714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaPPb2] _chemical_formula_sum '[La3 P3 Pb6]' _cell_volume [357.4479] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.4824 1 P P1 3 0.0000 0.0000 0.7511 1 Pb Pb2 3 0.0000 0.0000 0.0162 1 Pb Pb3 3 0.0000 0.0000 0.2503 1 ]
ALEX_PBE
agm001626074
MgZr2ScN
data_[Mg1Zr2Sc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5429] _cell_length_b [4.5429] _cell_length_c [4.4902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZr2ScN] _chemical_formula_sum '[Mg1 Zr2 Sc1 N1]' _cell_volume [92.6655] _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 0.5000 0.5000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001076723
V(NiAs2)2
data_[V2Ni4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7656] _cell_length_b [4.7656] _cell_length_c [11.5709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V(NiAs2)2] _chemical_formula_sum '[V2 Ni4 As8]' _cell_volume [262.7824] _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 [ V V0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.3981 1 As As2 4 0.0000 0.0000 0.2071 1 As As3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004201293
SrBe2Co
data_[Sr2Be4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0904] _cell_length_b [4.0904] _cell_length_c [7.3981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrBe2Co] _chemical_formula_sum '[Sr2 Be4 Co2]' _cell_volume [123.7819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.5000 0.2500 1 Co Co2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004904913
UMn2RhO8
data_[U2Mn4Rh2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6467] _cell_length_b [7.1571] _cell_length_c [6.1456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [UMn2RhO8] _chemical_formula_sum '[U2 Mn4 Rh2 O16]' _cell_volume [292.3531] _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 [ U U0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.5000 0.2564 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1897 0.2532 1 O O4 4 0.1824 0.5000 0.0000 1 O O5 4 0.1992 0.5000 0.5000 1 ]
ALEX_PBE
agm003665395
Sm4Y7Er
data_[Sm8Y14Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9422] _cell_length_b [5.8886] _cell_length_c [13.0373] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2533] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4Y7Er] _chemical_formula_sum '[Sm8 Y14 Er2]' _cell_volume [815.0411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0899 0.5000 0.2930 1 Sm Sm1 4 0.1316 0.0000 0.7761 1 Y Y2 4 0.1328 0.0000 0.4855 1 Y Y3 4 0.1701 0.5000 0.6379 1 Y Y4 4 0.2096 0.5000 0.9169 1 Y Y5 2 0.0000 0.5000 0.0000 1 Er Er6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005606284
Sm8Dy3Sc2
data_[Sm16Dy6Sc4] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9499] _cell_length_b [9.1730] _cell_length_c [6.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1700] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8Dy3Sc2] _chemical_formula_sum '[Sm16 Dy6 Sc4]' _cell_volume [874.0449] _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 8 0.1223 0.3191 0.6950 1 Sm Sm1 4 0.0958 0.5000 0.2159 1 Sm Sm2 4 0.1894 0.0000 0.3923 1 Dy Dy3 4 0.0000 0.1695 0.0000 1 Dy Dy4 2 0.0000 0.0000 0.5000 1 Sc Sc5 4 0.1960 0.0000 0.9192 1 ]
ALEX_SCAN
agm001565630
Sb2HIrPb
data_[Sb2H1Ir1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9879] _cell_length_b [4.9879] _cell_length_c [5.6710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2HIrPb] _chemical_formula_sum '[Sb2 H1 Ir1 Pb1]' _cell_volume [141.0875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001179072
CeDyMg4
data_[Ce4Dy4Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5477] _cell_length_b [8.5477] _cell_length_c [8.5477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyMg4] _chemical_formula_sum '[Ce4 Dy4 Mg16]' _cell_volume [624.5230] _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 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Mg Mg2 16 0.1252 0.3748 0.1252 1 ]
OQMD
1259572
RbErMnO3
data_[Rb4Er4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4929] _cell_length_b [12.9503] _cell_length_c [9.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbErMnO3] _chemical_formula_sum '[Rb4 Er4 Mn4 O12]' _cell_volume [410.2391] _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 0.2962 0.7500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.4241 0.2500 1 O O3 8 0.0000 0.3911 0.0389 1 O O4 4 0.0000 0.0213 0.2500 1 ]