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8.78k
ALEX_PBE
agm005923405
SmAl9Co2
data_[Sm4Al36Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.5849] _cell_length_b [10.5849] _cell_length_c [6.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SmAl9Co2] _chemical_formula_sum '[Sm4 Al36 Co8]' _cell_volume [762.5926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Al Al1 32 0.1220 0.1974 0.8149 1 Al Al2 4 0.0000 0.0000 0.0000 1 Co Co3 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm002918963
Cd2Cu2Ge
data_[Cd4Cu4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4254] _cell_length_b [3.4254] _cell_length_c [16.0388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd2Cu2Ge] _chemical_formula_sum '[Cd4 Cu4 Ge2]' _cell_volume [188.1897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.3858 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005902077
TmZn3Ge
data_[Tm2Zn6Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0360] _cell_length_b [4.0360] _cell_length_c [10.9607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmZn3Ge] _chemical_formula_sum '[Tm2 Zn6 Ge2]' _cell_volume [178.5414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.6065 1 Zn Zn1 4 0.0000 0.5000 0.3527 1 Zn Zn2 2 0.0000 0.0000 0.9863 1 Ge Ge3 2 0.0000 0.0000 0.2053 1 ]
ALEX_PBE
agm002722586
CrPRu2
data_[Cr4P4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9207] _cell_length_b [5.9207] _cell_length_c [5.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrPRu2] _chemical_formula_sum '[Cr4 P4 Ru8]' _cell_volume [207.5441] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005430222
Mg4AsIr
data_[Mg16As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6514] _cell_length_b [7.6514] _cell_length_c [7.6514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4AsIr] _chemical_formula_sum '[Mg16 As4 Ir4]' _cell_volume [447.9361] _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 16 0.1241 0.1241 0.8759 1 As As1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001273286
PaPN
data_[Pa1P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8499] _cell_length_b [3.8499] _cell_length_c [4.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PaPN] _chemical_formula_sum '[Pa1 P1 N1]' _cell_volume [51.7554] _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 P P1 1 0.6667 0.3333 0.0000 1 N N2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001347949
ScNiAgHg
data_[Sc4Ni4Ag4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5518] _cell_length_b [6.5518] _cell_length_c [6.5518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNiAgHg] _chemical_formula_sum '[Sc4 Ni4 Ag4 Hg4]' _cell_volume [281.2410] _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 Ni Ni1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003627757
CeHg2Au
data_[Ce4Hg8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0185] _cell_length_b [5.0185] _cell_length_c [15.7667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CeHg2Au] _chemical_formula_sum '[Ce4 Hg8 Au4]' _cell_volume [397.0921] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1412 1 Hg Hg1 4 0.0000 0.0000 0.3633 1 Hg Hg2 4 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005973029
Sr5Tl2Zn
data_[Sr10Tl4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.4278] _cell_length_b [13.9905] _cell_length_c [5.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sr5Tl2Zn] _chemical_formula_sum '[Sr10 Tl4 Zn2]' _cell_volume [593.0875] _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 4 0.1335 0.7824 0.0000 1 Sr Sr1 4 0.1683 0.1035 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 Tl Tl3 4 0.1385 0.3643 0.5000 1 Zn Zn4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004937250
CsTl2SiF6
data_[Cs2Tl4Si2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.8666] _cell_length_b [8.8535] _cell_length_c [7.3959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CsTl2SiF6] _chemical_formula_sum '[Cs2 Tl4 Si2 F12]' _cell_volume [449.6291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.3325 1 Tl Tl1 4 0.0000 0.1960 0.8160 1 Si Si2 2 0.0000 0.5000 0.1836 1 F F3 4 0.0000 0.3043 0.1813 1 F F4 4 0.1757 0.5000 0.0167 1 F F5 4 0.1782 0.5000 0.3469 1 ]
ALEX_PBE
agm001407142
CeNdAlPb
data_[Ce4Nd4Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6830] _cell_length_b [7.6830] _cell_length_c [7.6830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeNdAlPb] _chemical_formula_sum '[Ce4 Nd4 Al4 Pb4]' _cell_volume [453.5179] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003607975
LaPtCl
data_[La6Pt6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3380] _cell_length_b [4.3380] _cell_length_c [32.0718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPtCl] _chemical_formula_sum '[La6 Pt6 Cl6]' _cell_volume [522.6703] _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 [ La La0 6 0.0000 0.0000 0.4351 1 Pt Pt1 6 0.0000 0.0000 0.1504 1 Cl Cl2 6 0.0000 0.0000 0.2833 1 ]
ALEX_PBE
agm002636101
YAs2Br
data_[Y4As8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2159] _cell_length_b [7.2159] _cell_length_c [7.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YAs2Br] _chemical_formula_sum '[Y4 As8 Br4]' _cell_volume [375.7257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004724282
K4Ac3BiSe8
data_[K12Ac9Bi3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0322] _cell_length_b [9.0322] _cell_length_c [23.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Ac3BiSe8] _chemical_formula_sum '[K12 Ac9 Bi3 Se24]' _cell_volume [1641.2404] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 K K1 3 -0.0000 -0.0000 0.5000 1 Ac Ac2 9 0.0000 0.5000 0.0000 1 Bi Bi3 3 -0.0000 -0.0000 0.0000 1 Se Se4 18 0.0097 0.5048 0.7385 1 Se Se5 6 0.0000 0.0000 0.2600 1 ]
ALEX_PBE
agm001394880
HfBeAlPd
data_[Hf4Be4Al4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2512] _cell_length_b [6.2512] _cell_length_c [6.2512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfBeAlPd] _chemical_formula_sum '[Hf4 Be4 Al4 Pd4]' _cell_volume [244.2818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
OQMD
747738
Ta2AgSn
data_[Ta8Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7268] _cell_length_b [6.7268] _cell_length_c [6.7268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta2AgSn] _chemical_formula_sum '[Ta8 Ag4 Sn4]' _cell_volume [304.3828] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm003879302
LiPt
data_[Li6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3236] _cell_length_b [4.3236] _cell_length_c [11.0549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPt] _chemical_formula_sum '[Li6 Pt6]' _cell_volume [178.9700] _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 [ Li Li0 6 0.0000 0.0000 0.1172 1 Pt Pt1 6 0.0000 0.0000 0.3440 1 ]
OQMD
1142585
Al2IrAu
data_[Al8Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3066] _cell_length_b [6.3066] _cell_length_c [6.3066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Al2IrAu] _chemical_formula_sum '[Al8 Ir4 Au4]' _cell_volume [250.8337] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004191136
LaAsPt2
data_[La3As3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3902] _cell_length_b [4.3902] _cell_length_c [15.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaAsPt2] _chemical_formula_sum '[La3 As3 Pt6]' _cell_volume [258.5945] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5000 1 As As1 3 -0.0000 -0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2879 1 ]
ALEX_PBE
agm001399529
GdMgZrIn
data_[Gd4Mg4Zr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3044] _cell_length_b [7.3044] _cell_length_c [7.3044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdMgZrIn] _chemical_formula_sum '[Gd4 Mg4 Zr4 In4]' _cell_volume [389.7231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Zr Zr2 4 0.0000 0.0000 0.5000 1 In In3 4 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-66618
KBaSe
data_[K4Ba4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8665] _cell_length_b [7.8665] _cell_length_c [7.8665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KBaSe] _chemical_formula_sum '[K4 Ba4 Se4]' _cell_volume [486.7930] _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 Ba Ba1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
OQMD
541832
BeCuRe2
data_[Be4Cu4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8114] _cell_length_b [5.8114] _cell_length_c [5.8114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeCuRe2] _chemical_formula_sum '[Be4 Cu4 Re8]' _cell_volume [196.2676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
OQMD
540945
Re2PdPb
data_[Re8Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4346] _cell_length_b [6.4346] _cell_length_c [6.4346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2PdPb] _chemical_formula_sum '[Re8 Pd4 Pb4]' _cell_volume [266.4217] _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 [ Re Re0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002723897
P2PtSe
data_[P8Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3513] _cell_length_b [6.3513] _cell_length_c [6.3513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [P2PtSe] _chemical_formula_sum '[P8 Pt4 Se4]' _cell_volume [256.2003] _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 [ P P0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005581289
NdSmDy
data_[Nd3Sm3Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6360] _cell_length_b [3.6360] _cell_length_c [26.3695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdSmDy] _chemical_formula_sum '[Nd3 Sm3 Dy3]' _cell_volume [301.9078] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.6693 1 Sm Sm1 3 0.0000 0.0000 0.2223 1 Dy Dy2 3 0.0000 0.0000 0.4468 1 ]
ALEX_PBE
agm003957783
LaIrCl2
data_[La3Ir3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2136] _cell_length_b [4.2136] _cell_length_c [21.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaIrCl2] _chemical_formula_sum '[La3 Ir3 Cl6]' _cell_volume [329.5880] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7703 1 Ir Ir1 3 0.0000 0.0000 0.5099 1 Cl Cl2 3 0.0000 0.0000 0.0219 1 Cl Cl3 3 0.0000 0.0000 0.1979 1 ]
ALEX_PBE
agm002721003
FeAsP2
data_[Fe4As4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0828] _cell_length_b [6.0828] _cell_length_c [6.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeAsP2] _chemical_formula_sum '[Fe4 As4 P8]' _cell_volume [225.0672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005259689
SrMg6ZnO8
data_[Sr1Mg6Zn1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4884] _cell_length_b [4.4884] _cell_length_c [8.7397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg6ZnO8] _chemical_formula_sum '[Sr1 Mg6 Zn1 O8]' _cell_volume [176.0637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2607 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 O O5 2 0.0000 0.0000 0.2732 1 O O6 2 0.0000 0.5000 0.0000 1 O O7 2 0.0000 0.5000 0.5000 1 O O8 2 0.5000 0.5000 0.2546 1 ]
ALEX_PBE
agm001343221
TaMnCuIr
data_[Ta4Mn4Cu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1241] _cell_length_b [6.1241] _cell_length_c [6.1241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMnCuIr] _chemical_formula_sum '[Ta4 Mn4 Cu4 Ir4]' _cell_volume [229.6827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1202353
K2PS3
data_[K16P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.4876] _cell_length_b [12.0831] _cell_length_c [8.5174] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2PS3] _chemical_formula_sum '[K16 P8 S24]' _cell_volume [1387.5986] _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 [ K K0 4 0.0878 0.2356 0.2756 1 K K1 4 0.1769 0.5686 0.1611 1 K K2 4 0.2978 0.6129 0.7147 1 K K3 4 0.4352 0.1971 0.1402 1 P P4 4 0.0712 0.5310 0.5629 1 P P5 4 0.4292 0.5048 0.0723 1 S S6 4 0.0452 0.5301 0.7977 1 S S7 4 0.0948 0.6875 0.4811 1 S S8 4 0.1818 0.0746 0.0018 1 S S9 4 0.3257 0.0938 0.4626 1 S S10 4 0.3903 0.6683 0.0612 1 S S11 4 0.4643 0.0453 0.7941 1 ]
ALEX_PBE
agm005570005
K2Pr2Br7
data_[K4Pr4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.7067] _cell_length_b [10.9867] _cell_length_c [7.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2Pr2Br7] _chemical_formula_sum '[K4 Pr4 Br14]' _cell_volume [830.3004] _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 0.2444 0.5000 0.5000 1 Pr Pr1 4 0.0000 0.2210 0.0000 1 Br Br2 8 0.2500 0.2500 0.2403 1 Br Br3 4 0.0000 0.0000 0.2297 1 Br Br4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002807109
ZrRhC2
data_[Zr4Rh4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6808] _cell_length_b [4.6808] _cell_length_c [10.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrRhC2] _chemical_formula_sum '[Zr4 Rh4 C8]' _cell_volume [225.7256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2045 0.2500 0.1250 1 ]
ALEX_PBE
agm006000011
Sc3Ni8H
data_[Sc9Ni24H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8534] _cell_length_b [4.8534] _cell_length_c [23.5958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sc3Ni8H] _chemical_formula_sum '[Sc9 Ni24 H3]' _cell_volume [481.3486] _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 [ Sc Sc0 3 0.0000 0.0000 0.3824 1 Sc Sc1 3 0.0000 0.0000 0.5139 1 Sc Sc2 3 0.0000 0.0000 0.9921 1 Ni Ni3 9 0.0046 0.5023 0.9442 1 Ni Ni4 9 0.1697 0.3395 0.7760 1 Ni Ni5 3 0.0000 0.0000 0.1943 1 Ni Ni6 3 0.0000 0.0000 0.6929 1 H H7 3 0.0000 0.0000 0.8139 1 ]
ALEX_PBE
agm006062314
Dy(InRh2)2
data_[Dy2In4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4584] _cell_length_b [6.4584] _cell_length_c [6.3180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy(InRh2)2] _chemical_formula_sum '[Dy2 In4 Rh8]' _cell_volume [263.5273] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004664784
Ba3Be2BiO6
data_[Ba3Be2Bi1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8286] _cell_length_b [5.8286] _cell_length_c [7.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Be2BiO6] _chemical_formula_sum '[Ba3 Be2 Bi1 O6]' _cell_volume [219.3484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.6915 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Be Be2 2 0.3333 0.6667 0.2731 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1793 0.3585 0.2919 1 ]
ALEX_PBE
agm004568812
Li2Pr2Si4Pt
data_[Li4Pr4Si8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0135] _cell_length_b [6.0135] _cell_length_c [9.0101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Pr2Si4Pt] _chemical_formula_sum '[Li4 Pr4 Si8 Pt2]' _cell_volume [325.8223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2866 1 Pr Pr1 4 0.0000 0.5000 0.2500 1 Si Si2 8 0.2088 0.2088 0.5000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005091410
KTlRhCl6
data_[K2Tl2Rh2Cl12] 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 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.1346] _cell_length_b [7.1346] _cell_length_c [12.5338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KTlRhCl6] _chemical_formula_sum '[K2 Tl2 Rh2 Cl12]' _cell_volume [552.5222] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.7500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0634 0.3997 0.1406 1 ]
MP
mp-759030
KSmH4(N2O7)2
data_[K4Sm4H16N16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 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 [Pna2_1] _cell_length_a [13.0128] _cell_length_b [11.7487] _cell_length_c [8.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [KSmH4(N2O7)2] _chemical_formula_sum '[K4 Sm4 H16 N16 O56]' _cell_volume [1229.7858] _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 0.0225 0.1668 0.9120 1 Sm Sm1 4 0.2058 0.3326 0.3750 1 H H2 4 0.0169 0.5675 0.8495 1 H H3 4 0.0327 0.7002 0.8363 1 H H4 4 0.1866 0.5820 0.2915 1 H H5 4 0.1932 0.5360 0.1094 1 N N6 4 0.0992 0.9119 0.0328 1 N N7 4 0.1119 0.3910 0.6962 1 N N8 4 0.1759 0.0788 0.3844 1 N N9 4 0.2050 0.7548 0.5538 1 O O10 4 0.0196 0.3591 0.3434 1 O O11 4 0.0214 0.9478 0.1043 1 O O12 4 0.0640 0.4132 0.8265 1 O O13 4 0.1043 0.1446 0.3363 1 O O14 4 0.1308 0.2875 0.6548 1 O O15 4 0.1320 0.8097 0.0512 1 O O16 4 0.1436 0.4687 0.5977 1 O O17 4 0.1472 0.7956 0.6692 1 O O18 4 0.1521 0.9761 0.9354 1 O O19 4 0.1673 0.9740 0.3905 1 O O20 4 0.1677 0.7143 0.4249 1 O O21 4 0.1807 0.5119 0.2248 1 O O22 4 0.1981 0.2596 0.0791 1 O O23 4 0.2388 0.6279 0.9289 1 ]
ALEX_PBE
agm003321210
Hf2Zr2Sc7
data_[Hf4Zr4Sc14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0037] _cell_length_b [8.6222] _cell_length_c [7.9138] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8560] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Zr2Sc7] _chemical_formula_sum '[Hf4 Zr4 Sc14]' _cell_volume [532.4395] _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 4 0.0000 0.3267 0.0000 1 Zr Zr1 4 0.1123 0.5000 0.3429 1 Sc Sc2 8 0.2267 0.3153 0.7037 1 Sc Sc3 4 0.1537 0.0000 0.9121 1 Sc Sc4 2 0.0000 0.0000 0.5000 1 ]
MP
mp-8851
BaCuP2O7
data_[Ba2Cu2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2771] _cell_length_b [7.6675] _cell_length_c [7.6807] _cell_angle_alpha [103.6048] _cell_angle_beta [91.6717] _cell_angle_gamma [95.4016] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaCuP2O7] _chemical_formula_sum '[Ba2 Cu2 P4 O14]' _cell_volume [300.2912] _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 0.1932 0.7769 0.9289 1 Cu Cu1 2 0.1803 0.6440 0.4030 1 P P2 2 0.2868 0.1919 0.3996 1 P P3 2 0.3110 0.2662 0.7805 1 O O4 2 0.0903 0.3887 0.7951 1 O O5 2 0.0927 0.3358 0.4158 1 O O6 2 0.2130 0.0324 0.2452 1 O O7 2 0.2716 0.1243 0.5857 1 O O8 2 0.2987 0.1578 0.9228 1 O O9 2 0.4260 0.6244 0.2117 1 O O10 2 0.4367 0.7225 0.6045 1 ]
OQMD
1350877
MgInAgTe3
data_[Mg4In4Ag4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0560] _cell_length_b [13.8881] _cell_length_c [11.7494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgInAgTe3] _chemical_formula_sum '[Mg4 In4 Ag4 Te12]' _cell_volume [661.8496] _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 0.2188 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.4764 0.2500 1 Te Te3 8 0.0000 0.3491 0.0662 1 Te Te4 4 0.0000 0.1185 0.2500 1 ]
ALEX_PBE
agm004178178
TaFe2Tc
data_[Ta1Fe2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6495] _cell_length_b [4.2743] _cell_length_c [5.0175] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TaFe2Tc] _chemical_formula_sum '[Ta1 Fe2 Tc1]' _cell_volume [56.1084] _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 0.4939 0.0000 0.4913 1 Fe Fe1 1 0.7718 0.5000 0.2388 1 Fe Fe2 1 0.9809 0.0000 0.0041 1 Tc Tc3 1 0.2534 0.5000 0.7659 1 ]
ALEX_PBE
agm003141574
ScCuGe
data_[Sc2Cu2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0736] _cell_length_b [4.0736] _cell_length_c [6.4957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScCuGe] _chemical_formula_sum '[Sc2 Cu2 Ge2]' _cell_volume [107.7894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.8097 1 Ge Ge2 2 0.0000 0.5000 0.1850 1 ]
ALEX_PBE
agm001305637
SmScSiAg
data_[Sm4Sc4Si4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0234] _cell_length_b [7.0234] _cell_length_c [7.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmScSiAg] _chemical_formula_sum '[Sm4 Sc4 Si4 Ag4]' _cell_volume [346.4495] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004034673
KLiAl2
data_[K4Li4Al8] 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 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0943] _cell_length_b [7.0943] _cell_length_c [7.0943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLiAl2] _chemical_formula_sum '[K4 Li4 Al8]' _cell_volume [357.0501] _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 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001604178
NaYTa2Bi
data_[Na1Y1Ta2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2939] _cell_length_b [5.2939] _cell_length_c [5.2268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaYTa2Bi] _chemical_formula_sum '[Na1 Y1 Ta2 Bi1]' _cell_volume [146.4829] _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 0.0000 0.0000 0.5000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Ta Ta2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002855795
MnNbTc2
data_[Mn4Nb4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0030] _cell_length_b [7.0030] _cell_length_c [5.1127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnNbTc2] _chemical_formula_sum '[Mn4 Nb4 Tc8]' _cell_volume [250.7375] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Tc Tc2 8 0.2045 0.7500 0.6250 1 ]
ALEX_PBE
agm001802482
CsBaTe2N
data_[Cs1Ba1Te2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5107] _cell_length_b [6.5107] _cell_length_c [4.8606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBaTe2N] _chemical_formula_sum '[Cs1 Ba1 Te2 N1]' _cell_volume [206.0376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Ba Ba1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004162237
MgAsBr
data_[Mg2As2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1844] _cell_length_b [3.1844] _cell_length_c [13.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [MgAsBr] _chemical_formula_sum '[Mg2 As2 Br2]' _cell_volume [141.1909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3249 1 As As1 2 0.0000 0.0000 0.9647 1 Br Br2 2 0.0000 0.0000 0.7105 1 ]
ALEX_PBE
agm004777218
RbAc2CdS4
data_[Rb4Ac8Cd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3977] _cell_length_b [14.8443] _cell_length_c [15.0536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbAc2CdS4] _chemical_formula_sum '[Rb4 Ac8 Cd4 S16]' _cell_volume [982.7198] _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 0.1116 0.2500 1 Ac Ac1 8 0.0000 0.3729 0.0539 1 Cd Cd2 4 0.0000 0.1619 0.7500 1 S S3 8 0.0000 0.2623 0.6101 1 S S4 4 0.0000 0.0000 0.0000 1 S S5 4 0.0000 0.4307 0.2500 1 ]
ALEX_PBE
agm001170812
PuBiAu4
data_[Pu4Bi4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0757] _cell_length_b [8.0757] _cell_length_c [8.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuBiAu4] _chemical_formula_sum '[Pu4 Bi4 Au16]' _cell_volume [526.6628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Au Au2 16 0.1246 0.1246 0.8754 1 ]
ALEX_PBE
agm006011489
Mg(FeI3)3
data_[Mg4Fe12I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [19.8476] _cell_length_b [10.0708] _cell_length_c [14.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Mg(FeI3)3] _chemical_formula_sum '[Mg4 Fe12 I36]' _cell_volume [2233.6803] _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 0.2507 0.7246 0.0035 1 Fe Fe1 4 0.1151 0.0694 0.6758 1 Fe Fe2 4 0.3893 0.3854 0.3297 1 Fe Fe3 4 0.4848 0.0677 0.2222 1 I I4 4 0.0509 0.1309 0.0243 1 I I5 4 0.1139 0.4822 0.4311 1 I I6 4 0.1533 0.0371 0.3692 1 I I7 4 0.2410 0.1819 0.6959 1 I I8 4 0.2626 0.4190 0.3348 1 I I9 4 0.3620 0.8465 0.7277 1 I I10 4 0.3910 0.4420 0.6988 1 I I11 4 0.4072 0.1198 0.5675 1 I I12 4 0.4958 0.2504 0.0974 1 ]
ALEX_PBE
agm005076470
CaPuRuO6
data_[Ca2Pu2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3057] _cell_length_b [5.3057] _cell_length_c [10.3625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaPuRuO6] _chemical_formula_sum '[Ca2 Pu2 Ru2 O12]' _cell_volume [252.6258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 Ru Ru2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0099 0.3599 0.1420 1 ]
OQMD
1735349
P2Ru
data_[P8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5254] _cell_length_b [10.5669] _cell_length_c [4.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [P2Ru] _chemical_formula_sum '[P8 Ru4]' _cell_volume [172.7904] _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 [ P P0 4 0.0000 0.0640 0.8560 1 P P1 4 0.0000 0.1987 0.2217 1 Ru Ru2 4 0.0000 0.4005 0.0020 1 ]
ALEX_PBE
agm004974032
KGa(GeO3)2
data_[K4Ga4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3972] _cell_length_b [11.2334] _cell_length_c [5.8247] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KGa(GeO3)2] _chemical_formula_sum '[K4 Ga4 Ge8 O24]' _cell_volume [630.9677] _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 0.1062 0.7500 1 Ga Ga1 4 0.0000 0.2241 0.2500 1 Ge Ge2 8 0.1933 0.4191 0.6537 1 O O3 8 0.0853 0.2952 0.5510 1 O O4 8 0.1278 0.1118 0.2253 1 O O5 8 0.1591 0.4721 0.9154 1 ]
ALEX_PBE
agm001325493
NdHoCdGa
data_[Nd4Ho4Cd4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4302] _cell_length_b [7.4302] _cell_length_c [7.4302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHoCdGa] _chemical_formula_sum '[Nd4 Ho4 Cd4 Ga4]' _cell_volume [410.2113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002758630
CoTe2C
data_[Co3Te6C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3947] _cell_length_b [3.3947] _cell_length_c [23.8031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoTe2C] _chemical_formula_sum '[Co3 Te6 C3]' _cell_volume [237.5506] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.1024 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005976192
Ce(DySb)3
data_[Ce4Dy12Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.2666] _cell_length_b [9.2666] _cell_length_c [9.2666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Ce(DySb)3] _chemical_formula_sum '[Ce4 Dy12 Sb12]' _cell_volume [795.7273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0713 0.4287 0.5713 1 Dy Dy1 4 0.0766 0.5766 0.9234 1 Dy Dy2 4 0.1792 0.1792 0.1792 1 Dy Dy3 4 0.1802 0.8198 0.3198 1 Sb Sb4 12 0.0005 0.7557 0.6203 1 ]
ALEX_PBE
agm003611789
Pa2GaNi
data_[Pa6Ga3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1246] _cell_length_b [4.1246] _cell_length_c [15.8807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pa2GaNi] _chemical_formula_sum '[Pa6 Ga3 Ni3]' _cell_volume [233.9680] _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 [ Pa Pa0 3 0.0000 0.0000 0.0838 1 Pa Pa1 3 0.0000 0.0000 0.3194 1 Ga Ga2 3 0.0000 0.0000 0.8748 1 Ni Ni3 3 0.0000 0.0000 0.5118 1 ]
ALEX_PBE
agm004606871
Tm6BiSb3Se2
data_[Tm12Bi2Sb6Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3793] _cell_length_b [12.7733] _cell_length_c [7.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5204] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm6BiSb3Se2] _chemical_formula_sum '[Tm12 Bi2 Sb6 Se4]' _cell_volume [653.2074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2447 0.3280 0.7502 1 Tm Tm1 4 0.2351 0.5000 0.2409 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.1613 0.5000 1 Sb Sb4 2 0.0000 0.5000 0.5000 1 Se Se5 4 0.0000 0.3323 0.0000 1 ]
ALEX_PBE
agm003335022
Pm2Zn4Cu3
data_[Pm8Zn16Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7642] _cell_length_b [14.9312] _cell_length_c [7.5596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Pm2Zn4Cu3] _chemical_formula_sum '[Pm8 Zn16 Cu12]' _cell_volume [650.6344] _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 [ Pm Pm0 8 0.0000 0.1195 0.5839 1 Zn Zn1 8 0.0000 0.1765 0.9862 1 Zn Zn2 8 0.2500 0.0535 0.2500 1 Cu Cu3 8 0.2500 0.2255 0.2500 1 Cu Cu4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001029083
ScCuSb
data_[Sc4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0272] _cell_length_b [20.6994] _cell_length_c [3.2400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ScCuSb] _chemical_formula_sum '[Sc4 Cu4 Sb4]' _cell_volume [270.0834] _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 0.1527 0.7500 1 Cu Cu1 4 0.0000 0.2799 0.7500 1 Sb Sb2 4 0.0000 0.4167 0.7500 1 ]
ALEX_PBE
agm002356292
CoSi
data_[Co6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8438] _cell_length_b [4.8438] _cell_length_c [6.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSi] _chemical_formula_sum '[Co6 Si6]' _cell_volume [138.7731] _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 [ Co Co0 6 0.1732 0.3464 0.2500 1 Si Si1 4 0.3333 0.6667 0.9321 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001470316
NiMo2AsF
data_[Ni1Mo2As1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8860] _cell_length_b [4.8860] _cell_length_c [3.9382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiMo2AsF] _chemical_formula_sum '[Ni1 Mo2 As1 F1]' _cell_volume [94.0185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-290566
CSCl
data_[C4S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1269] _cell_length_b [5.1269] _cell_length_c [5.1269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CSCl] _chemical_formula_sum '[C4 S4 Cl4]' _cell_volume [134.7623] _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 [ C C0 4 0.0000 0.0000 0.0000 1 S S1 4 0.2500 0.2500 0.7500 1 Cl Cl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004632300
Ce2Nd(YHo2)3
data_[Ce4Nd2Y6Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1466] _cell_length_b [10.6454] _cell_length_c [11.7506] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Nd(YHo2)3] _chemical_formula_sum '[Ce4 Nd2 Y6 Ho12]' _cell_volume [757.0950] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3333 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.1663 0.5000 1 Y Y3 2 0.0000 0.5000 0.5000 1 Ho Ho4 8 0.2481 0.3319 0.7507 1 Ho Ho5 4 0.2476 0.5000 0.2493 1 ]
ALEX_PBE
agm001671216
SrMoH2N
data_[Sr1Mo1H2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8714] _cell_length_b [3.8714] _cell_length_c [3.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMoH2N] _chemical_formula_sum '[Sr1 Mo1 H2 N1]' _cell_volume [59.9039] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.0000 1 H H2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005752094
GaSnPb4
data_[Ga1Sn1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5491] _cell_length_b [3.5491] _cell_length_c [13.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSnPb4] _chemical_formula_sum '[Ga1 Sn1 Pb4]' _cell_volume [173.8193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.3533 1 Pb Pb3 2 0.5000 0.5000 0.1697 1 ]
ALEX_PBE
agm005675969
Dy2In5Hg12
data_[Dy4In10Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0444] _cell_length_b [9.9359] _cell_length_c [19.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy2In5Hg12] _chemical_formula_sum '[Dy4 In10 Hg24]' _cell_volume [985.6962] _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 [ Dy Dy0 4 0.0000 0.2191 0.0000 1 In In1 4 0.0000 0.0000 0.2999 1 In In2 4 0.0000 0.5000 0.2980 1 In In3 2 0.0000 0.5000 0.5000 1 Hg Hg4 8 0.0000 0.2204 0.4098 1 Hg Hg5 8 0.0000 0.2632 0.1932 1 Hg Hg6 4 0.0000 0.0000 0.1109 1 Hg Hg7 4 0.0000 0.5000 0.0814 1 ]
OQMD
309664
IF3
data_[I4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7322] _cell_length_b [5.7322] _cell_length_c [5.7322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IF3] _chemical_formula_sum '[I4 F12]' _cell_volume [188.3521] _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 [ I I0 4 0.0000 0.0000 0.0000 1 F F1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005921235
Pm5Cu2Te
data_[Pm20Cu8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1975] _cell_length_b [8.1975] _cell_length_c [12.9576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pm5Cu2Te] _chemical_formula_sum '[Pm20 Cu8 Te4]' _cell_volume [870.7407] _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 [ Pm Pm0 16 0.1530 0.3470 0.1413 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.1332 0.3668 0.5000 1 Te Te3 4 0.0000 0.0000 0.2500 1 ]
OQMD
1717621
Zr2TlBiO6
data_[Zr8Tl4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4611] _cell_length_b [8.4611] _cell_length_c [8.4611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2TlBiO6] _chemical_formula_sum '[Zr8 Tl4 Bi4 O24]' _cell_volume [605.7354] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2474 1 ]
ALEX_PBE
agm005441171
MgAsCl4
data_[Mg4As4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3560] _cell_length_b [8.3560] _cell_length_c [8.3560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAsCl4] _chemical_formula_sum '[Mg4 As4 Cl16]' _cell_volume [583.4296] _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 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Cl Cl2 16 0.1243 0.1243 0.6243 1 ]
ALEX_PBE
agm005462008
MoPbSe4
data_[Mo4Pb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2437] _cell_length_b [8.2437] _cell_length_c [8.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoPbSe4] _chemical_formula_sum '[Mo4 Pb4 Se16]' _cell_volume [560.2250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Se Se2 16 0.1239 0.3761 0.8761 1 ]
ALEX_PBE
agm001323532
LaZnCdCu
data_[La4Zn4Cd4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9745] _cell_length_b [6.9745] _cell_length_c [6.9745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZnCdCu] _chemical_formula_sum '[La4 Zn4 Cd4 Cu4]' _cell_volume [339.2629] _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 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
OQMD
434519
NaLaGe2
data_[Na4La4Ge8] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2930] _cell_length_b [7.2930] _cell_length_c [7.2930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaLaGe2] _chemical_formula_sum '[Na4 La4 Ge8]' _cell_volume [387.8958] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002721171
PPtCl2
data_[P4Pt4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3820] _cell_length_b [6.3820] _cell_length_c [6.3820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PPtCl2] _chemical_formula_sum '[P4 Pt4 Cl8]' _cell_volume [259.9366] _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 [ P P0 4 0.0000 0.0000 0.5000 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003382254
Ca4Ge5Pd3
data_[Ca8Ge10Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6122] _cell_length_b [4.6835] _cell_length_c [10.9641] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca4Ge5Pd3] _chemical_formula_sum '[Ca8 Ge10 Pd6]' _cell_volume [526.8278] _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 0.1371 0.0000 0.4907 1 Ca Ca1 4 0.1709 0.0000 0.8423 1 Ge Ge2 4 0.0712 0.5000 0.6338 1 Ge Ge3 4 0.0888 0.5000 0.2630 1 Ge Ge4 2 0.0000 0.0000 0.0000 1 Pd Pd5 4 0.1833 0.0000 0.2464 1 Pd Pd6 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003190528
La3Cd
data_[La6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8271] _cell_length_b [5.6786] _cell_length_c [11.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3Cd] _chemical_formula_sum '[La6 Cd2]' _cell_volume [249.3159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.2676 1 La La1 2 0.0000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1057172
LiBiNO
data_[Li2Bi2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6095] _cell_length_b [3.6095] _cell_length_c [7.5786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiBiNO] _chemical_formula_sum '[Li2 Bi2 N2 O2]' _cell_volume [98.7371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Bi Bi1 2 0.0000 0.5000 0.8160 1 N N2 2 0.0000 0.5000 0.3576 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004559136
Cs2Ba(SnS2)2
data_[Cs4Ba2Sn4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6516] _cell_length_b [4.2533] _cell_length_c [8.9218] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9699] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ba(SnS2)2] _chemical_formula_sum '[Cs4 Ba2 Sn4 S8]' _cell_volume [630.8057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1218 0.0000 0.5471 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1917 0.5000 0.0451 1 S S3 4 0.0523 0.5000 0.8015 1 S S4 4 0.1852 0.0000 0.2288 1 ]
ALEX_PBE
agm005530732
Y2Zn3
data_[Y8Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6390] _cell_length_b [26.8218] _cell_length_c [4.4567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y2Zn3] _chemical_formula_sum '[Y8 Zn12]' _cell_volume [434.9953] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2917 0.7500 1 Y Y1 4 0.0000 0.4274 0.2500 1 Zn Zn2 4 0.0000 0.0232 0.2500 1 Zn Zn3 4 0.0000 0.1180 0.2500 1 Zn Zn4 4 0.0000 0.1709 0.7500 1 ]
ALEX_PBE
agm005676323
AcLaN2
data_[Ac18La18N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.7128] _cell_length_b [13.7128] _cell_length_c [9.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AcLaN2] _chemical_formula_sum '[Ac18 La18 N36]' _cell_volume [1559.8326] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0343 0.4408 0.6695 1 La La1 18 0.0575 0.8746 0.3210 1 N N2 18 0.0043 0.4296 0.1473 1 N N3 18 0.0565 0.8650 0.7819 1 ]
ALEX_PBE
agm003880658
AlCu2Hg
data_[Al3Cu6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9219] _cell_length_b [2.9219] _cell_length_c [25.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlCu2Hg] _chemical_formula_sum '[Al3 Cu6 Hg3]' _cell_volume [189.3558] _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 [ Al Al0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 6 0.0000 0.0000 0.2423 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm005424416
Mn2Ir
data_[Mn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.3703] _cell_length_b [3.3703] _cell_length_c [13.3095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Mn2Ir] _chemical_formula_sum '[Mn8 Ir4]' _cell_volume [151.1791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.0000 0.0000 0.4180 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002405687
KFeB3
data_[K1Fe1B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9515] _cell_length_b [3.9515] _cell_length_c [3.9515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KFeB3] _chemical_formula_sum '[K1 Fe1 B3]' _cell_volume [61.7011] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 B B2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005723388
Ca(In4Hg3)4
data_[Ca2In32Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.6324] _cell_length_b [15.6733] _cell_length_c [9.5577] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9766] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca(In4Hg3)4] _chemical_formula_sum '[Ca2 In32 Hg24]' _cell_volume [1538.9185] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.1916 0.5000 0.2983 1 In In1 4 0.0533 0.3416 0.4090 1 In In2 4 0.1619 0.1714 0.9913 1 In In3 4 0.1738 0.1604 0.6002 1 In In4 4 0.2898 0.2893 0.3146 1 In In5 4 0.4401 0.1437 0.9979 1 In In6 4 0.4913 0.2046 0.6945 1 In In7 2 0.0069 0.0000 0.3489 1 In In8 2 0.1795 0.5000 0.6673 1 In In9 2 0.4212 0.0000 0.7166 1 In In10 2 0.4927 0.5000 0.9847 1 Hg Hg11 4 0.2037 0.4032 0.0105 1 Hg Hg12 4 0.2737 0.0974 0.3727 1 Hg Hg13 4 0.3105 0.3181 0.8077 1 Hg Hg14 4 0.4216 0.4035 0.6064 1 Hg Hg15 4 0.4918 0.3183 0.1841 1 Hg Hg16 2 0.1971 0.0000 0.8182 1 Hg Hg17 2 0.3877 0.0000 0.1883 1 ]
ALEX_PBE
agm004521145
Tm2Si3Ni4Rh
data_[Tm2Si3Ni4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8654] _cell_length_b [3.8654] _cell_length_c [10.0039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tm2Si3Ni4Rh] _chemical_formula_sum '[Tm2 Si3 Ni4 Rh1]' _cell_volume [149.4747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.7529 1 Si Si1 2 0.0000 0.5000 0.1256 1 Si Si2 1 0.0000 0.0000 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.3509 1 Ni Ni4 1 0.0000 0.0000 0.0000 1 Ni Ni5 1 0.5000 0.5000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006091186
Pr10Y6Er
data_[Pr10Y6Er1] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [9.9373] _cell_length_b [9.9373] _cell_length_c [6.9750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Pr10Y6Er] _chemical_formula_sum '[Pr10 Y6 Er1]' _cell_volume [596.5053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.2742 0.8186 1 Pr Pr1 2 0.3333 0.6667 0.5000 1 Pr Pr2 2 0.3333 0.6667 0.0000 1 Y Y3 6 0.0000 0.3660 0.3149 1 Er Er4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004411511
BaTa2Pt
data_[Ba1Ta2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1010] _cell_length_b [3.8919] _cell_length_c [7.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaTa2Pt] _chemical_formula_sum '[Ba1 Ta2 Pt1]' _cell_volume [96.0212] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ta Ta1 2 0.0423 0.0000 0.1603 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003312091
Ac2Pr3Hg2
data_[Ac4Pr6Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6942] _cell_length_b [4.9622] _cell_length_c [8.7434] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Pr3Hg2] _chemical_formula_sum '[Ac4 Pr6 Hg4]' _cell_volume [497.5623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1388 0.0000 0.7946 1 Pr Pr1 4 0.1308 0.5000 0.4618 1 Pr Pr2 2 0.0000 0.5000 0.0000 1 Hg Hg3 4 0.1468 0.0000 0.2040 1 ]
OQMD
307659
SnAs
data_[Sn1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5920] _cell_length_b [3.5920] _cell_length_c [3.5920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnAs] _chemical_formula_sum '[Sn1 As1]' _cell_volume [46.3450] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003582618
NdDy3Sc7
data_[Nd2Dy6Sc14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4598] _cell_length_b [10.5238] _cell_length_c [10.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdDy3Sc7] _chemical_formula_sum '[Nd2 Dy6 Sc14]' _cell_volume [617.0257] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.2097 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Sc Sc3 8 0.0000 0.3101 0.2817 1 Sc Sc4 4 0.0000 0.0000 0.2067 1 Sc Sc5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003481201
Nd2Y6Er
data_[Nd8Y24Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8932] _cell_length_b [14.4004] _cell_length_c [6.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8735] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd2Y6Er] _chemical_formula_sum '[Nd8 Y24 Er4]' _cell_volume [1189.3607] _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 8 0.1412 0.4754 0.8732 1 Y Y1 8 0.0366 0.3114 0.5055 1 Y Y2 8 0.1333 0.0891 0.3107 1 Y Y3 8 0.2405 0.3008 0.2270 1 Er Er4 4 0.0000 0.1167 0.7500 1 ]
OQMD
1745997
Ba4Mn2W2O11
data_[Ba4Mn2W2O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.8129] _cell_length_b [5.8129] _cell_length_c [8.1956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba4Mn2W2O11] _chemical_formula_sum '[Ba4 Mn2 W2 O11]' _cell_volume [276.9297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2504 1 Ba Ba1 2 0.0000 0.5000 0.7440 1 Mn Mn2 1 0.0000 0.0000 0.0017 1 Mn Mn3 1 0.5000 0.5000 0.4923 1 W W4 1 0.0000 0.0000 0.4986 1 W W5 1 0.5000 0.5000 0.9910 1 O O6 4 0.2390 0.2390 0.4990 1 O O7 4 0.2664 0.2664 0.0084 1 O O8 1 0.0000 0.0000 0.2627 1 O O9 1 0.0000 0.0000 0.7394 1 O O10 1 0.5000 0.5000 0.7576 1 ]
OQMD
829064
YbHfRh
data_[Yb4Hf4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3365] _cell_length_b [6.3365] _cell_length_c [6.3365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbHfRh] _chemical_formula_sum '[Yb4 Hf4 Rh4]' _cell_volume [254.4152] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004227502
RePtW2
data_[Re3Pt3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8176] _cell_length_b [2.8176] _cell_length_c [27.4836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RePtW2] _chemical_formula_sum '[Re3 Pt3 W6]' _cell_volume [188.9513] _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 [ Re Re0 3 0.0000 0.0000 0.5000 1 Pt Pt1 3 -0.0000 -0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2485 1 ]
ALEX_SCAN
agm002778659
ZrSc2P
data_[Zr3Sc6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3446] _cell_length_b [3.3446] _cell_length_c [27.4484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrSc2P] _chemical_formula_sum '[Zr3 Sc6 P3]' _cell_volume [265.9169] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1094 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
449121
CsYbMo2
data_[Cs4Yb4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5229] _cell_length_b [7.5229] _cell_length_c [7.5229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsYbMo2] _chemical_formula_sum '[Cs4 Yb4 Mo8]' _cell_volume [425.7475] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005403655
Y(GaAu)3
data_[Y2Ga6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.0062] _cell_length_b [7.0062] _cell_length_c [7.0062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Y(GaAu)3] _chemical_formula_sum '[Y2 Ga6 Au6]' _cell_volume [343.9136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.2500 0.5000 1 Au Au2 6 0.0000 0.5000 0.2500 1 ]