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8.78k
ALEX_PBE
agm003510904
Sr2Ga7Rh
data_[Sr2Ga7Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3931] _cell_length_b [4.3931] _cell_length_c [10.8404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Ga7Rh] _chemical_formula_sum '[Sr2 Ga7 Rh1]' _cell_volume [209.2110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7550 1 Ga Ga1 2 0.0000 0.5000 0.1230 1 Ga Ga2 2 0.0000 0.5000 0.3629 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Ga Ga4 1 0.5000 0.5000 0.0000 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 Rh Rh6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003814122
LiRe2Ir
data_[Li2Re4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0538] _cell_length_b [8.3840] _cell_length_c [2.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiRe2Ir] _chemical_formula_sum '[Li2 Re4 Ir2]' _cell_volume [113.7909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Re Re1 4 0.2500 0.2500 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001183442
UPaRe4
data_[U4Pa4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6373] _cell_length_b [7.6373] _cell_length_c [7.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UPaRe4] _chemical_formula_sum '[U4 Pa4 Re16]' _cell_volume [445.4754] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Re Re2 16 0.1250 0.1250 0.3750 1 ]
ALEX_PBE
agm004685262
La8Ru3CI3
data_[La24Ru9C3I9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2910] _cell_length_b [8.2910] _cell_length_c [24.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ru3CI3] _chemical_formula_sum '[La24 Ru9 C3 I9]' _cell_volume [1487.1981] _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 18 0.0148 0.5074 0.7234 1 La La1 6 0.0000 0.0000 0.2689 1 Ru Ru2 9 0.0000 0.5000 0.0000 1 C C3 3 -0.0000 -0.0000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005436583
Cr4CdMo
data_[Cr16Cd4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8795] _cell_length_b [6.8795] _cell_length_c [6.8795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr4CdMo] _chemical_formula_sum '[Cr16 Cd4 Mo4]' _cell_volume [325.5881] _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 16 0.1259 0.1259 0.6259 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
OQMD
742750
LiCuAu2
data_[Li4Cu4Au8] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3074] _cell_length_b [6.3074] _cell_length_c [6.3074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCuAu2] _chemical_formula_sum '[Li4 Cu4 Au8]' _cell_volume [250.9334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006097566
NaSm4S5
data_[Na2Sm8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0198] _cell_length_b [5.6521] _cell_length_c [20.1680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaSm4S5] _chemical_formula_sum '[Na2 Sm8 S10]' _cell_volume [458.2253] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.2031 1 Sm Sm2 4 0.0000 0.0000 0.4000 1 S S3 4 0.0000 0.5000 0.1984 1 S S4 4 0.0000 0.5000 0.3976 1 S S5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1209472
Hf(AgPb)2
data_[Hf2Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4263] _cell_length_b [4.4263] _cell_length_c [12.5490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(AgPb)2] _chemical_formula_sum '[Hf2 Ag4 Pb4]' _cell_volume [245.8640] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.3994 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002378260
CaFe2P
data_[Ca3Fe6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9397] _cell_length_b [3.9397] _cell_length_c [15.3984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaFe2P] _chemical_formula_sum '[Ca3 Fe6 P3]' _cell_volume [206.9796] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.0000 1 Fe Fe1 6 0.0000 0.0000 0.1836 1 P P2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002650427
Cu2ReC
data_[Cu8Re4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8277] _cell_length_b [5.8277] _cell_length_c [5.8277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2ReC] _chemical_formula_sum '[Cu8 Re4 C4]' _cell_volume [197.9237] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001194448
BaAc5
data_[Ba2Ac10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7076] _cell_length_b [17.2102] _cell_length_c [5.7366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaAc5] _chemical_formula_sum '[Ba2 Ac10]' _cell_volume [563.5040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.1716 0.5000 1 Ac Ac2 4 0.0000 0.3287 0.0000 1 Ac Ac3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004969680
K2LiPbBr6
data_[K4Li2Pb2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6548] _cell_length_b [7.9389] _cell_length_c [13.2616] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2LiPbBr6] _chemical_formula_sum '[K4 Li2 Pb2 Br12]' _cell_volume [660.4871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2757 0.0760 0.2526 1 Li Li1 2 0.5000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 Br Br3 4 0.1598 0.0177 0.7582 1 Br Br4 4 0.2463 0.6937 0.5454 1 Br Br5 4 0.3578 0.2053 0.5511 1 ]
ALEX_PBE
agm004059312
KTeAu2
data_[K2Te2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6989] _cell_length_b [10.5218] _cell_length_c [3.0727] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTeAu2] _chemical_formula_sum '[K2 Te2 Au4]' _cell_volume [198.0309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.2500 0.2500 0.5000 1 ]
OQMD
407853
KThPa2
data_[K4Th4Pa8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8926] _cell_length_b [7.8926] _cell_length_c [7.8926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KThPa2] _chemical_formula_sum '[K4 Th4 Pa8]' _cell_volume [491.6503] _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 Th Th1 4 0.0000 0.0000 0.0000 1 Pa Pa2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001181669
AcHfNi4
data_[Ac4Hf4Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2407] _cell_length_b [7.2407] _cell_length_c [7.2407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcHfNi4] _chemical_formula_sum '[Ac4 Hf4 Ni16]' _cell_volume [379.6212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Ni Ni2 16 0.1233 0.1233 0.1233 1 ]
ALEX_PBE
agm005470018
KIrPb4
data_[K4Ir4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9905] _cell_length_b [8.9905] _cell_length_c [8.9905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KIrPb4] _chemical_formula_sum '[K4 Ir4 Pb16]' _cell_volume [726.6908] _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 0.0000 1 Ir Ir1 4 0.2500 0.2500 0.2500 1 Pb Pb2 16 0.1236 0.1236 0.6236 1 ]
ALEX_PBE
agm002581111
RuS3Cl
data_[Ru1S3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5991] _cell_length_b [4.5991] _cell_length_c [4.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RuS3Cl] _chemical_formula_sum '[Ru1 S3 Cl1]' _cell_volume [97.2781] _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 [ Ru Ru0 1 0.5000 0.5000 0.5000 1 S S1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002652726
MgIrC2
data_[Mg4Ir4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4059] _cell_length_b [5.4059] _cell_length_c [5.4059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgIrC2] _chemical_formula_sum '[Mg4 Ir4 C8]' _cell_volume [157.9832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005217682
Na3S2
data_[Na18S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.7361] _cell_length_b [7.7361] _cell_length_c [12.9255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Na3S2] _chemical_formula_sum '[Na18 S12]' _cell_volume [669.9242] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 18 0.0000 0.2975 0.7500 1 S S1 12 0.0000 0.0000 0.1206 1 ]
ALEX_PBE
agm005695025
Pr4Y2Sc3
data_[Pr16Y8Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [16.6707] _cell_length_b [11.5870] _cell_length_c [5.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr4Y2Sc3] _chemical_formula_sum '[Pr16 Y8 Sc12]' _cell_volume [1119.2334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0645 0.1100 0.5286 1 Pr Pr1 8 0.1036 0.3821 0.8010 1 Y Y2 8 0.2270 0.3914 0.3700 1 Sc Sc3 8 0.1730 0.1476 0.0826 1 Sc Sc4 4 0.0000 0.3617 0.2500 1 ]
ALEX_PBE
agm005892742
SrCaCd3
data_[Sr4Ca4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0631] _cell_length_b [30.0541] _cell_length_c [4.9666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrCaCd3] _chemical_formula_sum '[Sr4 Ca4 Cd12]' _cell_volume [606.4925] _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 0.0744 0.2500 1 Ca Ca1 4 0.0000 0.2100 0.7500 1 Cd Cd2 4 0.0000 0.3222 0.7500 1 Cd Cd3 4 0.0000 0.3771 0.2500 1 Cd Cd4 4 0.0000 0.4749 0.2500 1 ]
MP
mp-996948
CaCr2O4
data_[Ca8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.6873] _cell_length_b [7.6465] _cell_length_c [9.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CaCr2O4] _chemical_formula_sum '[Ca8 Cr16 O32]' _cell_volume [746.8381] _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 [ Ca Ca0 4 0.1106 0.4983 0.5814 1 Ca Ca1 4 0.1823 0.0331 0.6122 1 Cr Cr2 4 0.0852 0.8198 0.2401 1 Cr Cr3 4 0.1197 0.2499 0.2718 1 Cr Cr4 4 0.1227 0.8336 0.8999 1 Cr Cr5 4 0.1672 0.2481 0.9326 1 O O6 4 0.0116 0.0507 0.2234 1 O O7 4 0.0394 0.2473 0.4639 1 O O8 4 0.0572 0.3156 0.7845 1 O O9 4 0.1011 0.3850 0.0942 1 O O10 4 0.1723 0.8480 0.4188 1 O O11 4 0.2051 0.7041 0.7433 1 O O12 4 0.2085 0.7904 0.0878 1 O O13 4 0.2441 0.0220 0.8661 1 ]
ALEX_PBE
agm004320666
Ca2ReTe
data_[Ca6Re3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6333] _cell_length_b [3.6333] _cell_length_c [29.5468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2ReTe] _chemical_formula_sum '[Ca6 Re3 Te3]' _cell_volume [337.7818] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.7670 1 Ca Ca1 3 0.0000 0.0000 0.9874 1 Re Re2 3 0.0000 0.0000 0.5122 1 Te Te3 3 0.0000 0.0000 0.2334 1 ]
ALEX_PBE
agm005675948
HfPaP2
data_[Hf3Pa3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8605] _cell_length_b [3.8605] _cell_length_c [18.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfPaP2] _chemical_formula_sum '[Hf3 Pa3 P6]' _cell_volume [238.2039] _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 3 0.0000 0.0000 0.0000 1 Pa Pa1 3 -0.0000 -0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.2561 1 ]
OQMD
562884
SrTi2Co
data_[Sr4Ti8Co4] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5549] _cell_length_b [6.5549] _cell_length_c [6.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrTi2Co] _chemical_formula_sum '[Sr4 Ti8 Co4]' _cell_volume [281.6363] _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 Ti Ti1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1449530
ScB4Pd
data_[Sc4B16Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.8839] _cell_length_b [11.4078] _cell_length_c [3.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [ScB4Pd] _chemical_formula_sum '[Sc4 B16 Pd4]' _cell_volume [234.9319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1279 0.8510 0.0000 1 B B1 4 0.0237 0.3046 0.5000 1 B B2 4 0.1190 0.4491 0.5000 1 B B3 4 0.1319 0.0308 0.5000 1 B B4 4 0.2017 0.1872 0.5000 1 Pd Pd5 4 0.1399 0.5952 0.0000 1 ]
ALEX_SCAN
agm004377352
Hg2OsPt
data_[Hg6Os3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8887] _cell_length_b [2.8887] _cell_length_c [28.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hg2OsPt] _chemical_formula_sum '[Hg6 Os3 Pt3]' _cell_volume [206.8688] _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 [ Hg Hg0 3 0.0000 0.0000 0.0054 1 Hg Hg1 3 0.0000 0.0000 0.2444 1 Os Os2 3 0.0000 0.0000 0.4940 1 Pt Pt3 3 0.0000 0.0000 0.7562 1 ]
ALEX_SCAN
agm002276960
GdBi2Pt
data_[Gd2Bi4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6385] _cell_length_b [4.6385] _cell_length_c [9.2020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdBi2Pt] _chemical_formula_sum '[Gd2 Bi4 Pt2]' _cell_volume [197.9843] _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 [ Gd Gd0 2 0.0000 0.5000 0.2197 1 Bi Bi1 2 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.8201 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003995647
CrTc2Sb
data_[Cr2Tc4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2479] _cell_length_b [4.3100] _cell_length_c [8.7908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrTc2Sb] _chemical_formula_sum '[Cr2 Tc4 Sb2]' _cell_volume [123.0576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.4997 1 Tc Tc1 2 0.0000 0.0000 0.9974 1 Tc Tc2 2 0.0000 0.5000 0.7573 1 Sb Sb3 2 0.0000 0.5000 0.2456 1 ]
ALEX_PBE
agm004562547
Cd4Hg2BiPb2
data_[Cd4Hg2Bi1Pb2] 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 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4112] _cell_length_b [3.4112] _cell_length_c [24.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Cd4Hg2BiPb2] _chemical_formula_sum '[Cd4 Hg2 Bi1 Pb2]' _cell_volume [242.3845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.5659 1 Cd Cd1 1 0.0000 0.0000 0.7662 1 Cd Cd2 1 0.6667 0.3333 0.0699 1 Cd Cd3 1 0.6667 0.3333 0.8663 1 Hg Hg4 1 0.0000 0.0000 0.9680 1 Hg Hg5 1 0.6667 0.3333 0.6656 1 Bi Bi6 1 0.0000 0.0000 0.3253 1 Pb Pb7 1 0.6667 0.3333 0.1990 1 Pb Pb8 1 0.6667 0.3333 0.4510 1 ]
ALEX_PBE
agm002819577
Cr2GaAg
data_[Cr8Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9748] _cell_length_b [6.9748] _cell_length_c [5.0020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cr2GaAg] _chemical_formula_sum '[Cr8 Ga4 Ag4]' _cell_volume [243.3405] _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 8 0.2329 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
OQMD
377380
TbThSi2
data_[Tb4Th4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1810] _cell_length_b [7.1810] _cell_length_c [7.1810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbThSi2] _chemical_formula_sum '[Tb4 Th4 Si8]' _cell_volume [370.3056] _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 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005679822
Ce2Zn12Co5
data_[Ce6Zn36Co15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9252] _cell_length_b [8.9252] _cell_length_c [12.5829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Zn12Co5] _chemical_formula_sum '[Ce6 Zn36 Co15]' _cell_volume [868.0553] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.3154 1 Zn Zn1 18 -0.0000 0.2818 -0.0000 1 Zn Zn2 18 0.0005 0.5003 0.1515 1 Co Co3 9 0.0000 0.5000 0.5000 1 Co Co4 6 0.0000 0.0000 0.1289 1 ]
ALEX_PBE
agm001607719
ZnInI2Br
data_[Zn1In1I2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7129] _cell_length_b [5.7129] _cell_length_c [5.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnInI2Br] _chemical_formula_sum '[Zn1 In1 I2 Br1]' _cell_volume [168.5948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004955409
RbAl(TlBr3)2
data_[Rb1Al1Tl2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [7.8106] _cell_length_b [7.8106] _cell_length_c [6.8700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [RbAl(TlBr3)2] _chemical_formula_sum '[Rb1 Al1 Tl2 Br6]' _cell_volume [419.1035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5367 1 Al Al1 1 0.0000 0.0000 0.6337 1 Tl Tl2 2 0.0000 0.5000 0.9997 1 Br Br3 4 0.2168 0.2168 0.7304 1 Br Br4 1 0.0000 0.0000 0.2932 1 Br Br5 1 0.5000 0.5000 0.0622 1 ]
ALEX_PBE
agm004982964
Pr6SmDyHo2
data_[Pr24Sm4Dy4Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3547] _cell_length_b [15.3856] _cell_length_c [9.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr6SmDyHo2] _chemical_formula_sum '[Pr24 Sm4 Dy4 Ho8]' _cell_volume [1389.7502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0630 0.1769 0.4456 1 Pr Pr1 8 0.0968 0.3916 0.6180 1 Pr Pr2 8 0.2146 0.2220 0.8124 1 Sm Sm3 4 0.0000 0.0277 0.7500 1 Dy Dy4 4 0.0000 0.4109 0.2500 1 Ho Ho5 8 0.2485 0.0481 0.0471 1 ]
ALEX_PBE
agm002773745
NaInSi
data_[Na6In6Si6] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5595] _cell_length_b [4.5595] _cell_length_c [25.0714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaInSi] _chemical_formula_sum '[Na6 In6 Si6]' _cell_volume [451.3898] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.3707 1 In In1 6 0.0000 0.0000 0.1235 1 Si Si2 6 0.0000 0.0000 0.2404 1 ]
ALEX_PBE
agm003488063
Ho2Er6Ru
data_[Ho4Er12Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.0113] _cell_length_b [16.9997] _cell_length_c [3.4344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2Er6Ru] _chemical_formula_sum '[Ho4 Er12 Ru2]' _cell_volume [526.1218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.3262 0.5000 1 Er Er1 8 0.1688 0.1628 0.0000 1 Er Er2 4 0.2475 0.5000 0.5000 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
OQMD
497951
LiTaPb2
data_[Li4Ta4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1095] _cell_length_b [7.1095] _cell_length_c [7.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTaPb2] _chemical_formula_sum '[Li4 Ta4 Pb8]' _cell_volume [359.3502] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-657778
Nb2S
data_[Nb4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [4.9555] _cell_length_b [7.6882] _cell_length_c [3.2461] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3214] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Nb2S] _chemical_formula_sum '[Nb4 S2]' _cell_volume [99.6419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1080 0.3171 0.1568 1 S S1 2 0.4646 0.5000 0.9689 1 ]
ALEX_PBE
agm004217076
KRe2W
data_[K1Re2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8064] _cell_length_b [2.8064] _cell_length_c [9.9622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KRe2W] _chemical_formula_sum '[K1 Re2 W1]' _cell_volume [78.4599] _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 0.7583 1 Re Re1 1 0.0000 0.0000 0.2414 1 Re Re2 1 0.5000 0.5000 0.0618 1 W W3 1 0.5000 0.5000 0.4385 1 ]
OQMD
443580
Ca2HoPb
data_[Ca8Ho4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9452] _cell_length_b [7.9452] _cell_length_c [7.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2HoPb] _chemical_formula_sum '[Ca8 Ho4 Pb4]' _cell_volume [501.5492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002617722
V3CrSb
data_[V3Cr1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3754] _cell_length_b [4.3754] _cell_length_c [4.3754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [V3CrSb] _chemical_formula_sum '[V3 Cr1 Sb1]' _cell_volume [83.7617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.5000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1123406
ZnGa2Ru
data_[Zn4Ga8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2038] _cell_length_b [6.2038] _cell_length_c [6.2038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnGa2Ru] _chemical_formula_sum '[Zn4 Ga8 Ru4]' _cell_volume [238.7683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003523552
Pa(BS4)2
data_[Pa1B2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3757] _cell_length_b [6.3757] _cell_length_c [6.2926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa(BS4)2] _chemical_formula_sum '[Pa1 B2 S8]' _cell_volume [221.5206] _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 1 0.0000 0.0000 0.5000 1 B B1 2 0.3333 0.6667 0.1059 1 S S2 6 0.1756 0.3512 0.2251 1 S S3 2 0.3333 0.6667 0.8061 1 ]
ALEX_PBE
agm001930906
Ac2PtS
data_[Ac6Pt3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1925] _cell_length_b [4.1925] _cell_length_c [27.4121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PtS] _chemical_formula_sum '[Ac6 Pt3 S3]' _cell_volume [417.2627] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1003 1 Pt Pt1 3 0.0000 0.0000 0.0000 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005684323
K5(Tl6Cd)2
data_[K10Tl24Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7189] _cell_length_b [9.0806] _cell_length_c [8.7784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9993] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5(Tl6Cd)2] _chemical_formula_sum '[K10 Tl24 Cd4]' _cell_volume [1332.5160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2148 0.5000 0.5076 1 K K1 4 0.2374 0.0000 0.0352 1 K K2 2 0.0000 0.0000 0.0000 1 Tl Tl3 8 0.1083 0.3064 0.1932 1 Tl Tl4 8 0.1204 0.1783 0.7146 1 Tl Tl5 4 0.0595 0.5000 0.8411 1 Tl Tl6 4 0.0719 0.0000 0.3744 1 Cd Cd7 4 0.0000 0.3388 0.5000 1 ]
ALEX_PBE
agm004100008
LaFe2As
data_[La1Fe2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3652] _cell_length_b [3.3652] _cell_length_c [6.4654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaFe2As] _chemical_formula_sum '[La1 Fe2 As1]' _cell_volume [73.2166] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.3228 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005893368
Ce2PuRh9
data_[Ce2Pu1Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0576] _cell_length_b [4.0576] _cell_length_c [12.1594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2PuRh9] _chemical_formula_sum '[Ce2 Pu1 Rh9]' _cell_volume [200.1981] _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 2 0.0000 0.0000 0.3331 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.5000 0.1622 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 Rh Rh4 2 0.5000 0.5000 0.3324 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm006082651
Ag5PbCl7
data_[Ag20Pb4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.1051] _cell_length_b [4.0199] _cell_length_c [23.3113] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ag5PbCl7] _chemical_formula_sum '[Ag20 Pb4 Cl28]' _cell_volume [1227.2795] _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 [ Ag Ag0 2 0.0025 0.0000 0.9994 1 Ag Ag1 2 0.0416 0.5000 0.8561 1 Ag Ag2 2 0.0424 0.5000 0.6419 1 Ag Ag3 2 0.2208 0.5000 0.4280 1 Ag Ag4 2 0.2244 0.5000 0.0703 1 Ag Ag5 2 0.2746 0.0000 0.5715 1 Ag Ag6 2 0.2811 0.0000 0.9296 1 Ag Ag7 2 0.4544 0.0000 0.3578 1 Ag Ag8 2 0.4625 0.0000 0.1435 1 Ag Ag9 2 0.4969 0.5000 0.5004 1 Pb Pb10 2 0.2066 0.0000 0.2426 1 Pb Pb11 2 0.2943 0.5000 0.7555 1 Cl Cl12 2 0.0489 0.5000 0.2526 1 Cl Cl13 2 0.0849 0.0000 0.3944 1 Cl Cl14 2 0.0978 0.0000 0.1180 1 Cl Cl15 2 0.1337 0.5000 0.9680 1 Cl Cl16 2 0.1357 0.5000 0.5379 1 Cl Cl17 2 0.1818 0.0000 0.8292 1 Cl Cl18 2 0.1883 0.0000 0.6785 1 Cl Cl19 2 0.3105 0.5000 0.3216 1 Cl Cl20 2 0.3222 0.5000 0.1708 1 Cl Cl21 2 0.3586 0.0000 0.4625 1 Cl Cl22 2 0.3726 0.0000 0.0323 1 Cl Cl23 2 0.4077 0.5000 0.8830 1 Cl Cl24 2 0.4100 0.5000 0.6071 1 Cl Cl25 2 0.4526 0.0000 0.7475 1 ]
ALEX_PBE
agm005453046
Be4ReP
data_[Be16Re4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0950] _cell_length_b [6.0950] _cell_length_c [6.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be4ReP] _chemical_formula_sum '[Be16 Re4 P4]' _cell_volume [226.4222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 16 0.1266 0.1266 0.6266 1 Re Re1 4 0.0000 0.0000 0.0000 1 P P2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1245698
ZnCrN2
data_[Zn4Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.5457] _cell_length_b [6.3745] _cell_length_c [5.2326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [ZnCrN2] _chemical_formula_sum '[Zn4 Cr4 N8]' _cell_volume [184.9816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0889 0.6211 0.0018 1 Cr Cr1 4 0.0750 0.1269 0.9984 1 N N2 4 0.0658 0.1112 0.3557 1 N N3 4 0.1031 0.6401 0.3941 1 ]
ALEX_PBE
agm004561024
K2Nd(TcN2)2
data_[K4Nd2Tc4N8] 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 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9246] _cell_length_b [3.5392] _cell_length_c [9.3873] _cell_angle_alpha [90.0000] _cell_angle_beta [130.6455] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Nd(TcN2)2] _chemical_formula_sum '[K4 Nd2 Tc4 N8]' _cell_volume [325.8088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1523 0.0000 0.7487 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.1521 0.5000 0.3743 1 N N3 4 0.0303 0.5000 0.8421 1 N N4 4 0.2132 0.0000 0.3337 1 ]
ALEX_SCAN
agm001719448
NaLaN2F
data_[Na1La1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 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 [4.2879] _cell_length_b [4.2879] _cell_length_c [4.7630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLaN2F] _chemical_formula_sum '[Na1 La1 N2 F1]' _cell_volume [87.5736] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003478978
Ce2Ga5Rh
data_[Ce4Ga10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.1619] _cell_length_b [6.1619] _cell_length_c [8.9008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Ce2Ga5Rh] _chemical_formula_sum '[Ce4 Ga10 Rh2]' _cell_volume [337.9594] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.2452 1 Ga Ga1 8 0.2148 0.2148 0.4925 1 Ga Ga2 2 0.0000 0.0000 0.2683 1 Rh Rh3 2 0.0000 0.0000 0.9936 1 ]
OQMD
852284
CsCuBi
data_[Cs4Cu4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4746] _cell_length_b [7.4746] _cell_length_c [7.4746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsCuBi] _chemical_formula_sum '[Cs4 Cu4 Bi4]' _cell_volume [417.6096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002708532
Zn2TcN
data_[Zn8Tc4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9731] _cell_length_b [5.9731] _cell_length_c [5.9731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2TcN] _chemical_formula_sum '[Zn8 Tc4 N4]' _cell_volume [213.1119] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004203180
SiW2Au
data_[Si2W4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9883] _cell_length_b [3.9883] _cell_length_c [7.9159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SiW2Au] _chemical_formula_sum '[Si2 W4 Au2]' _cell_volume [125.9176] _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 [ Si Si0 2 0.0000 0.5000 0.2500 1 W W1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.5000 0.7500 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002572429
Ta3PIr
data_[Ta3P1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5152] _cell_length_b [4.5152] _cell_length_c [4.5152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3PIr] _chemical_formula_sum '[Ta3 P1 Ir1]' _cell_volume [92.0514] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006001808
Ca5CuHg2
data_[Ca10Cu2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.2329] _cell_length_b [12.8870] _cell_length_c [4.6312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ca5CuHg2] _chemical_formula_sum '[Ca10 Cu2 Hg4]' _cell_volume [491.3591] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1502 0.7031 0.0000 1 Ca Ca1 4 0.1812 0.4176 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 Hg Hg4 4 0.0665 0.1695 0.5000 1 ]
ALEX_PBE
agm002868930
Rb2HfNi
data_[Rb8Hf4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [13.1990] _cell_length_b [13.1990] _cell_length_c [4.6781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2HfNi] _chemical_formula_sum '[Rb8 Hf4 Ni4]' _cell_volume [814.9850] _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 0.0811 0.2500 0.6250 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004740873
La2SmTmHg2
data_[La4Sm2Tm2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1612] _cell_length_b [9.6323] _cell_length_c [7.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [La2SmTmHg2] _chemical_formula_sum '[La4 Sm2 Tm2 Hg4]' _cell_volume [362.8407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.1713 0.8357 1 La La1 2 0.5000 0.0580 0.5217 1 Sm Sm2 2 0.0000 0.4441 0.4924 1 Tm Tm3 2 0.5000 0.3268 0.1733 1 Hg Hg4 2 0.0000 0.1629 0.2688 1 Hg Hg5 2 0.5000 0.3678 0.7537 1 ]
ALEX_PBE
agm002778749
SnPBr2
data_[Sn3P3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4538] _cell_length_b [3.4538] _cell_length_c [29.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SnPBr2] _chemical_formula_sum '[Sn3 P3 Br6]' _cell_volume [307.9515] _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 [ Sn Sn0 3 0.0000 0.0000 0.0000 1 P P1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.0966 1 ]
ALEX_PBE
agm001401116
LaNdMgPa
data_[La4Nd4Mg4Pa4] 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 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8121] _cell_length_b [7.8121] _cell_length_c [7.8121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNdMgPa] _chemical_formula_sum '[La4 Nd4 Mg4 Pa4]' _cell_volume [476.7614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Pa Pa3 4 0.2500 0.2500 0.2500 1 ]
OQMD
984303
RbReTc
data_[Rb4Re4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3845] _cell_length_b [6.3845] _cell_length_c [6.3845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbReTc] _chemical_formula_sum '[Rb4 Re4 Tc4]' _cell_volume [260.2383] _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 Re Re1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001250666
Ag12Br5O3
data_[Ag96Br40O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.3816] _cell_length_b [15.3816] _cell_length_c [15.3816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ag12Br5O3] _chemical_formula_sum '[Ag96 Br40 O24]' _cell_volume [3639.1752] _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 [ Ag Ag0 96 0.0188 0.3953 0.1473 1 Br Br1 24 0.0000 0.2500 0.3750 1 Br Br2 16 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm001781283
Sb2IClO
data_[Sb2I1Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8049] _cell_length_b [4.8049] _cell_length_c [5.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2IClO] _chemical_formula_sum '[Sb2 I1 Cl1 O1]' _cell_volume [121.6009] _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 I I1 1 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-644991
Na2S
data_[Na2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9727] _cell_length_b [3.9727] _cell_length_c [4.3075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2S] _chemical_formula_sum '[Na2 S1]' _cell_volume [58.8730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7603 1 S S1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006081629
In4Te3Br
data_[In8Te6Br2] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.1574] _cell_length_b [7.4309] _cell_length_c [17.4275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [In4Te3Br] _chemical_formula_sum '[In8 Te6 Br2]' _cell_volume [538.3893] _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 4 0.0000 0.2333 0.6381 1 In In1 4 0.0000 0.2376 0.3697 1 Te Te2 2 0.0000 0.0000 0.2221 1 Te Te3 2 0.0000 0.0000 0.8078 1 Te Te4 2 0.0000 0.5000 0.9490 1 Br Br5 2 0.0000 0.5000 0.5035 1 ]
OQMD
1045482
Ba2VCr
data_[Ba8V4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0228] _cell_length_b [8.0228] _cell_length_c [8.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2VCr] _chemical_formula_sum '[Ba8 V4 Cr4]' _cell_volume [516.3862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.2500 0.2500 0.7500 1 V V2 4 0.0000 0.0000 0.5000 1 Cr Cr3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004933980
Rb2TiAgI6
data_[Rb12Ti6Ag6I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2536] _cell_length_b [8.2536] _cell_length_c [41.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2TiAgI6] _chemical_formula_sum '[Rb12 Ti6 Ag6 I36]' _cell_volume [2468.4543] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.1132 1 Rb Rb1 6 0.0000 0.0000 0.2969 1 Ti Ti2 6 0.0000 0.0000 0.4175 1 Ag Ag3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 3 0.0000 0.0000 0.0000 1 I I5 18 0.0043 0.5022 0.1207 1 I I6 18 0.0123 0.5061 0.2910 1 ]
ALEX_PBE
agm001690410
YTePCl2
data_[Y1Te1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1619] _cell_length_b [5.1619] _cell_length_c [5.4401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTePCl2] _chemical_formula_sum '[Y1 Te1 P1 Cl2]' _cell_volume [144.9520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003870539
CoMoP
data_[Co1Mo1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6276] _cell_length_b [3.6276] _cell_length_c [3.3935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CoMoP] _chemical_formula_sum '[Co1 Mo1 P1]' _cell_volume [38.6745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.6667 0.3333 0.0000 1 P P2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm002887528
ScNbAu2
data_[Sc4Nb4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5927] _cell_length_b [7.5927] _cell_length_c [5.6019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScNbAu2] _chemical_formula_sum '[Sc4 Nb4 Au8]' _cell_volume [322.9428] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.2410 0.2500 0.6250 1 ]
ALEX_PBE
agm004217124
TaInMo
data_[Ta1In1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6852] _cell_length_b [4.6852] _cell_length_c [2.8811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaInMo] _chemical_formula_sum '[Ta1 In1 Mo1]' _cell_volume [54.7711] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3333 0.6667 0.6211 1 In In1 1 0.0000 0.0000 0.0098 1 Mo Mo2 1 0.6667 0.3333 0.3691 1 ]
ALEX_PBE
agm003870097
Ag2HgMo
data_[Ag2Hg1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7650] _cell_length_b [4.8946] _cell_length_c [5.4067] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ag2HgMo] _chemical_formula_sum '[Ag2 Hg1 Mo1]' _cell_volume [73.0543] _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 [ Ag Ag0 2 0.3039 0.0000 0.2613 1 Hg Hg1 1 0.5000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.5000 0.5000 1 ]
MP
mp-695966
CuP3H12NO13
data_[Cu2P6H24N2O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9407] _cell_length_b [9.5182] _cell_length_c [9.6746] _cell_angle_alpha [66.7695] _cell_angle_beta [88.1478] _cell_angle_gamma [75.7926] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CuP3H12NO13] _chemical_formula_sum '[Cu2 P6 H24 N2 O26]' _cell_volume [649.6752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0274 0.4456 0.2330 1 P P3 2 0.1646 0.1499 0.1997 1 P P4 2 0.2641 0.2517 0.8830 1 H H5 2 0.0951 0.6147 0.5454 1 H H6 2 0.1635 0.0655 0.7020 1 H H7 2 0.1927 0.7149 0.0968 1 H H8 2 0.2517 0.0728 0.5335 1 H H9 2 0.2534 0.4829 0.4098 1 H H10 2 0.2985 0.5823 0.9459 1 H H11 2 0.3177 0.8177 0.1050 1 H H12 2 0.3482 0.6245 0.8828 1 H H13 2 0.3625 0.9501 0.7059 1 H H14 2 0.4127 0.5740 0.6902 1 H H15 2 0.4544 0.8796 0.3827 1 H H16 2 0.4812 0.1588 0.6582 1 N N17 2 0.2414 0.9994 0.6475 1 O O18 2 0.0205 0.3620 0.4079 1 O O19 2 0.0222 0.3193 0.1627 1 O O20 2 0.0691 0.0392 0.1771 1 O O21 2 0.1484 0.1630 0.8480 1 O O22 2 0.1588 0.4376 0.8301 1 O O23 2 0.1666 0.8858 0.6423 1 O O24 2 0.1772 0.5168 0.1868 1 O O25 2 0.2166 0.8210 0.0455 1 O O26 2 0.2648 0.5437 0.4694 1 O O27 2 0.2651 0.1021 0.3444 1 O O28 2 0.2911 0.1969 0.0637 1 O O29 2 0.4387 0.2523 0.8224 1 O O30 2 0.4714 0.6278 0.6012 1 ]
OQMD
1254769
InRuAuS3
data_[In4Ru4Au4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6917] _cell_length_b [13.8518] _cell_length_c [9.4770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InRuAuS3] _chemical_formula_sum '[In4 Ru4 Au4 S12]' _cell_volume [484.6212] _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 [ In In0 4 0.0000 0.3209 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.3349 0.7500 1 S S3 8 0.0000 0.3890 0.5167 1 S S4 4 0.0000 0.0450 0.7500 1 ]
ALEX_PBE
agm001970325
Nd2InN
data_[Nd6In3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6810] _cell_length_b [3.6810] _cell_length_c [24.7210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2InN] _chemical_formula_sum '[Nd6 In3 N3]' _cell_volume [290.0900] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.2233 1 In In1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003753504
Na4LiCd
data_[Na16Li4Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2423] _cell_length_b [14.6492] _cell_length_c [5.8890] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na4LiCd] _chemical_formula_sum '[Na16 Li4 Cd4]' _cell_volume [743.8244] _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 8 0.1184 0.1900 0.5787 1 Na Na1 8 0.1922 0.4193 0.8477 1 Li Li2 4 0.0000 0.0068 0.2500 1 Cd Cd3 4 0.0000 0.3788 0.2500 1 ]
ALEX_PBE
agm005002333
Sr2GaAsN
data_[Sr4Ga2As2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8212] _cell_length_b [4.0024] _cell_length_c [9.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6795] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2GaAsN] _chemical_formula_sum '[Sr4 Ga2 As2 N2]' _cell_volume [237.5390] _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 0.1986 0.7500 0.9638 1 Sr Sr1 2 0.2020 0.7500 0.3721 1 Ga Ga2 2 0.4731 0.2500 0.2132 1 As As3 2 0.3047 0.2500 0.6741 1 N N4 2 0.1813 0.2500 0.1722 1 ]
ALEX_PBE
agm003010657
Hg2TeRh2
data_[Hg4Te2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9484] _cell_length_b [6.9484] _cell_length_c [4.1036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hg2TeRh2] _chemical_formula_sum '[Hg4 Te2 Rh4]' _cell_volume [198.1238] _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 [ Hg Hg0 4 0.1519 0.6519 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1501 0.3499 0.0000 1 ]
MP
mp-29908
Sr11(ReO6)4
data_[Sr44Re16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [11.7695] _cell_length_b [11.7695] _cell_length_c [16.4610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Sr11(ReO6)4] _chemical_formula_sum '[Sr44 Re16 O96]' _cell_volume [2280.1835] _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 16 0.0225 0.2880 0.3401 1 Sr Sr1 16 0.2047 0.2635 0.7626 1 Sr Sr2 8 0.0000 0.0000 0.2613 1 Sr Sr3 4 0.0000 0.0000 0.5000 1 Re Re4 8 0.0000 0.2500 0.1250 1 Re Re5 8 0.0000 0.2500 0.6250 1 O O6 16 0.0127 0.2210 0.5090 1 O O7 16 0.0792 0.1721 0.0407 1 O O8 16 0.0953 0.3780 0.1010 1 O O9 16 0.1053 0.1899 0.2017 1 O O10 16 0.1110 0.3680 0.6192 1 O O11 16 0.1230 0.1381 0.6460 1 ]
ALEX_PBE
agm003896906
Mn2RuBr
data_[Mn4Ru2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0461] _cell_length_b [4.0461] _cell_length_c [7.8620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2RuBr] _chemical_formula_sum '[Mn4 Ru2 Br2]' _cell_volume [128.7092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.5000 0.2500 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
MP
mvc-1360
CaFeP2O7
data_[Ca4Fe4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4552] _cell_length_b [8.8716] _cell_length_c [9.2644] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaFeP2O7] _chemical_formula_sum '[Ca4 Fe4 P8 O28]' _cell_volume [544.3430] _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 0.2714 0.0503 0.1276 1 Fe Fe1 4 0.2290 0.0728 0.6145 1 P P2 4 0.0490 0.7259 0.2376 1 P P3 4 0.4712 0.7440 0.5356 1 O O4 4 0.0122 0.5879 0.1250 1 O O5 4 0.0733 0.6285 0.6614 1 O O6 4 0.1040 0.2353 0.1953 1 O O7 4 0.2572 0.6800 0.3967 1 O O8 4 0.3903 0.2398 0.5444 1 O O9 4 0.4400 0.6106 0.1096 1 O O10 4 0.4676 0.1078 0.8472 1 ]
ALEX_PBE
agm004768329
Cs2LiSbO4
data_[Cs16Li8Sb8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.2554] _cell_length_b [13.0038] _cell_length_c [21.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2LiSbO4] _chemical_formula_sum '[Cs16 Li8 Sb8 O32]' _cell_volume [1474.2173] _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 [ Cs Cs0 16 0.0000 0.0000 0.1720 1 Li Li1 8 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0130 0.1670 0.7046 1 ]
ALEX_PBE
agm003735224
Tm4InSn
data_[Tm16In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3917] _cell_length_b [21.4615] _cell_length_c [6.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm4InSn] _chemical_formula_sum '[Tm16 In4 Sn4]' _cell_volume [742.8007] _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 8 0.0000 0.2958 0.5045 1 Tm Tm1 4 0.0000 0.1358 0.7500 1 Tm Tm2 4 0.0000 0.4357 0.7500 1 In In3 4 0.0000 0.4250 0.2500 1 Sn Sn4 4 0.0000 0.1605 0.2500 1 ]
ALEX_PBE
agm002879752
RbSr2Nb
data_[Rb4Sr8Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.1684] _cell_length_b [10.1684] _cell_length_c [8.0040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbSr2Nb] _chemical_formula_sum '[Rb4 Sr8 Nb4]' _cell_volume [827.5854] _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 0.5000 1 Sr Sr1 8 0.1892 0.7500 0.1250 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003605409
NdCdRh
data_[Nd4Cd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4936] _cell_length_b [4.6496] _cell_length_c [5.3184] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdCdRh] _chemical_formula_sum '[Nd4 Cd4 Rh4]' _cell_volume [279.7772] _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 0.1332 0.0000 0.8076 1 Cd Cd1 4 0.0804 0.5000 0.2721 1 Rh Rh2 4 0.2160 0.0000 0.3359 1 ]
ALEX_PBE
agm006182680
SiHg4
data_[Si1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2219] _cell_length_b [5.2219] _cell_length_c [5.2219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiHg4] _chemical_formula_sum '[Si1 Hg4]' _cell_volume [142.3955] _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 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.5000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002309822
Th4In5Ru2
data_[Th4In5Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7991] _cell_length_b [3.7303] _cell_length_c [9.5645] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5693] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4In5Ru2] _chemical_formula_sum '[Th4 In5 Ru2]' _cell_volume [277.7173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2835 0.5000 0.0567 1 Th Th1 2 0.3235 0.5000 0.6510 1 In In2 2 0.0395 0.0000 0.8245 1 In In3 2 0.3267 0.0000 0.3513 1 In In4 1 0.0000 0.0000 0.5000 1 Ru Ru5 2 0.4115 0.0000 0.8584 1 ]
ALEX_SCAN
agm002341108
DyThIn2
data_[Dy4Th4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5335] _cell_length_b [7.5335] _cell_length_c [7.5335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyThIn2] _chemical_formula_sum '[Dy4 Th4 In8]' _cell_volume [427.5584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 In In2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001465883
Al2SnIrPt
data_[Al2Sn1Ir1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6377] _cell_length_b [4.6377] _cell_length_c [5.1401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2SnIrPt] _chemical_formula_sum '[Al2 Sn1 Ir1 Pt1]' _cell_volume [110.5521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003832050
Ca2ZnMo
data_[Ca6Zn3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3025] _cell_length_b [3.3025] _cell_length_c [30.8180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca2ZnMo] _chemical_formula_sum '[Ca6 Zn3 Mo3]' _cell_volume [291.0873] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0145 1 Ca Ca1 3 0.0000 0.0000 0.2356 1 Zn Zn2 3 0.0000 0.0000 0.7599 1 Mo Mo3 3 0.0000 0.0000 0.4900 1 ]
ALEX_PBE
agm005997568
Tl6PbAu3
data_[Tl18Pb3Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [9.1068] _cell_length_b [9.1068] _cell_length_c [11.5270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tl6PbAu3] _chemical_formula_sum '[Tl18 Pb3 Au9]' _cell_volume [827.9054] _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 [ Tl Tl0 9 0.0021 0.6624 0.5941 1 Tl Tl1 9 0.0296 0.3407 0.4221 1 Pb Pb2 3 0.0000 0.0000 0.1126 1 Au Au3 3 0.0000 0.0000 0.3714 1 Au Au4 3 0.0000 0.0000 0.6125 1 Au Au5 3 0.0000 0.0000 0.8549 1 ]
ALEX_PBE
agm004575036
NaHg2(CO3)2
data_[Na1Hg2C2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2788] _cell_length_b [5.2837] _cell_length_c [6.8514] _cell_angle_alpha [96.6398] _cell_angle_beta [104.8098] _cell_angle_gamma [119.1403] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaHg2(CO3)2] _chemical_formula_sum '[Na1 Hg2 C2 O6]' _cell_volume [154.7051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.0000 1 Hg Hg1 2 0.0265 0.8048 0.3653 1 C C2 2 0.2804 0.4216 0.2363 1 O O3 2 0.0230 0.3795 0.2602 1 O O4 2 0.3240 0.2010 0.2257 1 O O5 2 0.4813 0.6810 0.2242 1 ]
ALEX_PBE
agm004823605
K2ScBiSe4
data_[K2Sc1Bi1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2834] _cell_length_b [4.1609] _cell_length_c [8.0159] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2ScBiSe4] _chemical_formula_sum '[K2 Sc1 Bi1 Se4]' _cell_volume [232.0782] _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 0.5000 1 K K1 1 0.5000 0.5000 0.5000 1 Sc Sc2 1 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.5000 0.0000 0.0000 1 Se Se4 2 0.2163 0.0000 0.1975 1 Se Se5 2 0.2454 0.5000 0.7939 1 ]
ALEX_PBE
agm002109096
KMnB
data_[K2Mn2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.0198] _cell_length_b [3.1526] _cell_length_c [11.7901] _cell_angle_alpha [95.6667] _cell_angle_beta [96.8402] _cell_angle_gamma [89.9868] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KMnB] _chemical_formula_sum '[K2 Mn2 B2]' _cell_volume [110.8942] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.1032 0.3835 0.1788 1 Mn Mn1 2 0.2887 0.0308 0.5837 1 B B2 2 0.2289 0.4832 0.4545 1 ]
OQMD
1404989
KEuAsSe4
data_[K2Eu2As2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0180] _cell_length_b [7.0260] _cell_length_c [9.1852] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5829] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KEuAsSe4] _chemical_formula_sum '[K2 Eu2 As2 Se8]' _cell_volume [434.0695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2493 0.7500 0.4383 1 Eu Eu1 2 0.2649 0.7500 0.9474 1 As As2 2 0.2886 0.2500 0.1848 1 Se Se3 4 0.4933 0.0108 0.7724 1 Se Se4 2 0.0855 0.2500 0.3459 1 Se Se5 2 0.1042 0.2500 0.9275 1 ]
ALEX_PBE
agm003987418
Co2CuBr
data_[Co4Cu2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.0522] _cell_length_b [3.2324] _cell_length_c [6.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Co2CuBr] _chemical_formula_sum '[Co4 Cu2 Br2]' _cell_volume [138.1572] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0213 0.0000 0.9144 1 Co Co1 2 0.2933 0.0000 0.7744 1 Cu Cu2 2 0.0449 0.5000 0.5797 1 Br Br3 2 0.1404 0.5000 0.2314 1 ]