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8.78k
ALEX_PBE
agm002821434
CrSbAu2
data_[Cr4Sb4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6261] _cell_length_b [7.6261] _cell_length_c [5.3502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrSbAu2] _chemical_formula_sum '[Cr4 Sb4 Au8]' _cell_volume [311.1498] _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 Sb Sb1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2300 0.2500 0.6250 1 ]
ALEX_PBE
agm005899880
Rb(GaBr4)2
data_[Rb2Ga4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8762] _cell_length_b [7.7915] _cell_length_c [8.8541] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb(GaBr4)2] _chemical_formula_sum '[Rb2 Ga4 Br16]' _cell_volume [908.8479] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2224 0.0000 0.7090 1 Br Br2 8 0.1601 0.2449 0.8119 1 Br Br3 4 0.1007 0.5000 0.2077 1 Br Br4 4 0.1469 0.0000 0.4321 1 ]
ALEX_PBE
agm003881199
SrOs2Br
data_[Sr2Os4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.0994] _cell_length_b [4.0509] _cell_length_c [7.8167] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2625] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrOs2Br] _chemical_formula_sum '[Sr2 Os4 Br2]' _cell_volume [220.4680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0221 0.5000 0.5274 1 Os Os1 2 0.2615 0.0000 0.8768 1 Os Os2 2 0.4172 0.5000 0.8206 1 Br Br3 2 0.2993 0.5000 0.2752 1 ]
OQMD
1388356
Ag3SbO4
data_[Ag6Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [6.2420] _cell_length_b [6.2420] _cell_length_c [6.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Ag3SbO4] _chemical_formula_sum '[Ag6 Sb2 O8]' _cell_volume [243.2045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 6 0.0000 0.5000 0.2500 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1780 0.1780 0.8220 1 ]
OQMD
535257
Tb2TaBe
data_[Tb8Ta4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0921] _cell_length_b [7.0921] _cell_length_c [7.0921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2TaBe] _chemical_formula_sum '[Tb8 Ta4 Be4]' _cell_volume [356.7218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006172367
Li(BC)2
data_[Li4B8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.3996] _cell_length_b [4.6949] _cell_length_c [7.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Li(BC)2] _chemical_formula_sum '[Li4 B8 C8]' _cell_volume [185.3142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3588 0.7500 0.0000 1 B B1 4 0.1217 0.5795 0.2500 1 B B2 4 0.3726 0.0842 0.2500 1 C C3 4 0.1262 0.5869 0.7500 1 C C4 4 0.3760 0.0801 0.7500 1 ]
ALEX_PBE
agm001708307
NbOsI2O
data_[Nb1Os1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5705] _cell_length_b [5.5705] _cell_length_c [3.7180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbOsI2O] _chemical_formula_sum '[Nb1 Os1 I2 O1]' _cell_volume [115.3705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Os Os1 1 0.5000 0.5000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002918036
Cr2CuHg2
data_[Cr4Cu2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2828] _cell_length_b [3.2828] _cell_length_c [15.2688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr2CuHg2] _chemical_formula_sum '[Cr4 Cu2 Hg4]' _cell_volume [164.5498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.4003 1 ]
ALEX_PBE
agm003796770
MgZr2Pb
data_[Mg2Zr4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3205] _cell_length_b [4.3205] _cell_length_c [9.8458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [MgZr2Pb] _chemical_formula_sum '[Mg2 Zr4 Pb2]' _cell_volume [183.7850] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Zr Zr2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002807101
YInC2
data_[Y4In4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9787] _cell_length_b [4.9787] _cell_length_c [12.0833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YInC2] _chemical_formula_sum '[Y4 In4 C8]' _cell_volume [299.5162] _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 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2239 0.2500 0.1250 1 ]
ALEX_PBE
agm003854791
Li2HgOs
data_[Li2Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6568] _cell_length_b [4.1639] _cell_length_c [5.6675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Li2HgOs] _chemical_formula_sum '[Li2 Hg1 Os1]' _cell_volume [62.6976] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.5000 0.2201 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002064175
ZnSeF
data_[Zn1Se1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9608] _cell_length_b [3.6810] _cell_length_c [5.8350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnSeF] _chemical_formula_sum '[Zn1 Se1 F1]' _cell_volume [63.5940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.9078 1 Se Se1 1 0.0000 0.5000 0.6291 1 F F2 1 0.5000 0.0000 0.1238 1 ]
ALEX_SCAN
agm001544622
NaMo2IO
data_[Na1Mo2I1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1179] _cell_length_b [5.1179] _cell_length_c [4.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaMo2IO] _chemical_formula_sum '[Na1 Mo2 I1 O1]' _cell_volume [113.5518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 I I2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003666576
Al4CuPd7
data_[Al8Cu2Pd14] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7973] _cell_length_b [4.5555] _cell_length_c [8.9602] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al4CuPd7] _chemical_formula_sum '[Al8 Cu2 Pd14]' _cell_volume [386.3590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0759 0.5000 0.7869 1 Al Al1 4 0.2121 0.5000 0.3381 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0770 0.0000 0.3311 1 Pd Pd4 4 0.1465 0.5000 0.5753 1 Pd Pd5 4 0.2130 0.0000 0.8682 1 Pd Pd6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005589534
NaNdCu10
data_[Na1Nd1Cu10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0698] _cell_length_b [5.0908] _cell_length_c [8.7741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaNdCu10] _chemical_formula_sum '[Na1 Nd1 Cu10]' _cell_volume [181.7874] _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 0.0000 1 Nd Nd1 1 0.0000 0.5000 0.5000 1 Cu Cu2 4 0.5000 0.2536 0.2507 1 Cu Cu3 2 0.0000 0.0000 0.3245 1 Cu Cu4 2 0.0000 0.5000 0.1602 1 Cu Cu5 1 0.5000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1521174
Dy6Si2Ni
data_[Dy6Si2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7908] _cell_length_b [7.7908] _cell_length_c [4.1445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy6Si2Ni] _chemical_formula_sum '[Dy6 Si2 Ni1]' _cell_volume [217.8551] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.2507 0.0000 1 Dy Dy1 3 0.0000 0.5880 0.5000 1 Si Si2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001176504
PuTlGe4
data_[Pu4Tl4Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0095] _cell_length_b [8.0095] _cell_length_c [8.0095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuTlGe4] _chemical_formula_sum '[Pu4 Tl4 Ge16]' _cell_volume [513.8319] _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 0.7500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ge Ge2 16 0.1241 0.1241 0.3759 1 ]
ALEX_SCAN
agm004020977
PIr2Pt
data_[P3Ir6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8091] _cell_length_b [2.8091] _cell_length_c [24.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PIr2Pt] _chemical_formula_sum '[P3 Ir6 Pt3]' _cell_volume [166.4374] _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 [ P P0 3 -0.0000 -0.0000 0.5000 1 Ir Ir1 6 0.0000 0.0000 0.7625 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002668010
ZrCu2I
data_[Zr4Cu8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7800] _cell_length_b [6.7800] _cell_length_c [6.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrCu2I] _chemical_formula_sum '[Zr4 Cu8 I4]' _cell_volume [311.6679] _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 Cu Cu1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003934887
Sc2PtW
data_[Sc2Pt1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0364] _cell_length_b [3.5411] _cell_length_c [6.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sc2PtW] _chemical_formula_sum '[Sc2 Pt1 W1]' _cell_volume [72.0627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.2567 1 Pt Pt1 1 0.5000 0.0000 0.5000 1 W W2 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm005636357
Tb3Al5Co2
data_[Tb6Al10Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6274] _cell_length_b [9.6274] _cell_length_c [4.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb3Al5Co2] _chemical_formula_sum '[Tb6 Al10 Co4]' _cell_volume [375.3184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1768 0.3232 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Al Al2 8 0.0682 0.7704 0.5000 1 Al Al3 2 0.0000 0.5000 0.5000 1 Co Co4 4 0.1146 0.6146 0.0000 1 ]
ALEX_PBE
agm004822857
NaPu(ScSe2)2
data_[Na1Pu1Sc2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9053] _cell_length_b [3.9679] _cell_length_c [7.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaPu(ScSe2)2] _chemical_formula_sum '[Na1 Pu1 Sc2 Se4]' _cell_volume [183.2001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.5000 1 Pu Pu1 1 0.0000 0.5000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Sc Sc3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2430 0.5000 0.2270 1 Se Se5 2 0.2580 0.0000 0.7692 1 ]
ALEX_PBE
agm005147936
Pm5NdDyTm2
data_[Pm20Nd4Dy4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6415] _cell_length_b [20.2749] _cell_length_c [10.7225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm5NdDyTm2] _chemical_formula_sum '[Pm20 Nd4 Dy4 Tm8]' _cell_volume [1226.4579] _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 4 0.0000 0.0167 0.0230 1 Pm Pm1 4 0.0000 0.2817 0.3081 1 Pm Pm2 4 0.0000 0.2973 0.7042 1 Pm Pm3 4 0.0000 0.3919 0.0253 1 Pm Pm4 4 0.0000 0.4791 0.7414 1 Nd Nd5 4 0.0000 0.2015 0.0096 1 Dy Dy6 4 0.0000 0.4116 0.4560 1 Tm Tm7 4 0.0000 0.1099 0.7387 1 Tm Tm8 4 0.0000 0.1160 0.3176 1 ]
ALEX_SCAN
agm002306928
Ce2HgPd2
data_[Ce4Hg2Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6695] _cell_length_b [7.6695] _cell_length_c [3.7195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2HgPd2] _chemical_formula_sum '[Ce4 Hg2 Pd4]' _cell_volume [218.7834] _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 0.1748 0.6748 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1284 0.3716 0.0000 1 ]
ALEX_PBE
agm004582065
Na2Ca2IO6
data_[Na4Ca4I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9280] _cell_length_b [10.0291] _cell_length_c [5.9409] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Ca2IO6] _chemical_formula_sum '[Na4 Ca4 I2 O12]' _cell_volume [338.8763] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1542 0.5000 1 Ca Ca1 4 0.0000 0.3368 0.0000 1 I I2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1966 0.1489 0.1968 1 O O4 4 0.2237 0.0000 0.7978 1 ]
ALEX_PBE
agm003343703
K5Rb3O2
data_[K20Rb12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.5638] _cell_length_b [12.6212] _cell_length_c [8.6621] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K5Rb3O2] _chemical_formula_sum '[K20 Rb12 O8]' _cell_volume [1967.0569] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1235 0.2028 0.1170 1 Rb Rb1 8 0.1256 0.2089 0.6191 1 K K2 8 0.2137 0.0003 0.9500 1 Rb Rb3 4 0.0000 0.0001 0.2500 1 K K4 4 0.0000 0.4995 0.2500 1 O O5 8 0.1266 0.0023 0.1224 1 ]
ALEX_PBE
agm001367933
NdThZnIr
data_[Nd4Th4Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2210] _cell_length_b [7.2210] _cell_length_c [7.2210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdThZnIr] _chemical_formula_sum '[Nd4 Th4 Zn4 Ir4]' _cell_volume [376.5296] _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 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004489631
Ba3Mn2(ClO2)2
data_[Ba6Mn4Cl4O8] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3183] _cell_length_b [4.3183] _cell_length_c [23.7147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3Mn2(ClO2)2] _chemical_formula_sum '[Ba6 Mn4 Cl4 O8]' _cell_volume [442.2307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1531 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.0000 0.4172 1 Cl Cl3 4 0.0000 0.0000 0.2992 1 O O4 8 0.0000 0.5000 0.0800 1 ]
ALEX_PBE
agm005193032
TcNiPdPt
data_[Tc1Ni1Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7145] _cell_length_b [2.7145] _cell_length_c [7.6478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TcNiPdPt] _chemical_formula_sum '[Tc1 Ni1 Pd1 Pt1]' _cell_volume [56.3522] _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 [ Tc Tc0 1 0.0000 0.0000 0.5537 1 Ni Ni1 1 0.5000 0.5000 0.3316 1 Pd Pd2 1 0.0000 0.0000 0.0889 1 Pt Pt3 1 0.5000 0.5000 0.8105 1 ]
OQMD
516008
NbReAu2
data_[Nb4Re4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4333] _cell_length_b [6.4333] _cell_length_c [6.4333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbReAu2] _chemical_formula_sum '[Nb4 Re4 Au8]' _cell_volume [266.2627] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002624512
YRe3Au
data_[Y1Re3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7914] _cell_length_b [4.7914] _cell_length_c [4.7914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YRe3Au] _chemical_formula_sum '[Y1 Re3 Au1]' _cell_volume [109.9971] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Re Re1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005101104
LaPaAlO6
data_[La1Pa1Al1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.4936] _cell_length_b [5.4936] _cell_length_c [4.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [LaPaAlO6] _chemical_formula_sum '[La1 Pa1 Al1 O6]' _cell_volume [124.6099] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.6667 0.3333 0.0000 1 Al Al2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0213 0.3935 0.7344 1 ]
ALEX_PBE
agm002659550
ReNiCl2
data_[Re4Ni4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0882] _cell_length_b [6.0882] _cell_length_c [6.0882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ReNiCl2] _chemical_formula_sum '[Re4 Ni4 Cl8]' _cell_volume [225.6711] _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 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004104118
SrAgRh2
data_[Sr1Ag1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9939] _cell_length_b [4.6906] _cell_length_c [5.6630] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8960] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrAgRh2] _chemical_formula_sum '[Sr1 Ag1 Rh2]' _cell_volume [78.3418] _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 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.1919 0.0000 0.2978 1 ]
OQMD
43223
Sr4Co3(ClO4)2
data_[Sr8Co6Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9078] _cell_length_b [3.9078] _cell_length_c [31.1859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr4Co3(ClO4)2] _chemical_formula_sum '[Sr8 Co6 Cl4 O16]' _cell_volume [476.2253] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.3200 1 Sr Sr1 4 0.0000 0.0000 0.4408 1 Co Co2 4 0.0000 0.0000 0.1181 1 Co Co3 2 0.0000 0.0000 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2168 1 O O5 8 0.0000 0.5000 0.1287 1 O O6 4 0.0000 0.0000 0.0615 1 O O7 4 0.0000 0.5000 0.0000 1 ]
OQMD
1708114
Nd2TiCoO6
data_[Nd4Ti2Co2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4376] _cell_length_b [5.6371] _cell_length_c [9.4454] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7677] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2TiCoO6] _chemical_formula_sum '[Nd4 Ti2 Co2 O12]' _cell_volume [237.8346] _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 4 0.2338 0.5593 0.7486 1 Ti Ti1 2 0.5000 0.0000 0.0000 1 Co Co2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1609 0.6961 0.4526 1 O O4 4 0.2568 0.2114 0.4490 1 O O5 4 0.3510 0.5274 0.2561 1 ]
ALEX_PBE
agm003597725
NpIrRu
data_[Np2Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5857] _cell_length_b [4.5857] _cell_length_c [5.6620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NpIrRu] _chemical_formula_sum '[Np2 Ir2 Ru2]' _cell_volume [103.1128] _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 [ Np Np0 2 0.3333 0.6667 0.7500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.3333 0.6667 0.2500 1 ]
OQMD
549697
Gd2PaTc
data_[Gd8Pa4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2174] _cell_length_b [7.2174] _cell_length_c [7.2174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2PaTc] _chemical_formula_sum '[Gd8 Pa4 Tc4]' _cell_volume [375.9634] _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 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001724971
ZrTcIN2
data_[Zr1Tc1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9994] _cell_length_b [3.9994] _cell_length_c [5.3477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTcIN2] _chemical_formula_sum '[Zr1 Tc1 I1 N2]' _cell_volume [85.5376] _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 [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001642737
BaNa2SnPd
data_[Ba1Na2Sn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4796] _cell_length_b [5.4796] _cell_length_c [5.2147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNa2SnPd] _chemical_formula_sum '[Ba1 Na2 Sn1 Pd1]' _cell_volume [156.5789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004379464
KZrP
data_[K4Zr4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5605] _cell_length_b [6.5605] _cell_length_c [6.5605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KZrP] _chemical_formula_sum '[K4 Zr4 P4]' _cell_volume [282.3637] _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 Zr Zr1 4 0.2500 0.2500 0.7500 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004478172
Rb2BeReI6
data_[Rb4Be2Re2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.7028] _cell_length_b [8.7028] _cell_length_c [11.2524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2BeReI6] _chemical_formula_sum '[Rb4 Be2 Re2 I12]' _cell_volume [852.2449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Be Be1 2 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.0000 0.0000 1 I I3 8 0.2208 0.2208 0.0000 1 I I4 4 0.0000 0.0000 0.2991 1 ]
ALEX_PBE
agm001139758
Tm2ZnFe
data_[Tm2Zn1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3416] _cell_length_b [3.3416] _cell_length_c [7.0662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2ZnFe] _chemical_formula_sum '[Tm2 Zn1 Fe1]' _cell_volume [78.9016] _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 0.5000 0.5000 0.2241 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001591635
TiBeAlMo2
data_[Ti1Be1Al1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5012] _cell_length_b [4.5012] _cell_length_c [4.7715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiBeAlMo2] _chemical_formula_sum '[Ti1 Be1 Al1 Mo2]' _cell_volume [96.6757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 Mo Mo3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002464889
SrCuSb3
data_[Sr1Cu1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1541] _cell_length_b [5.1541] _cell_length_c [5.1541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCuSb3] _chemical_formula_sum '[Sr1 Cu1 Sb3]' _cell_volume [136.9204] _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 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003587836
ScZn3Cu8
data_[Sc1Zn3Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.9283] _cell_length_b [4.9283] _cell_length_c [7.8245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScZn3Cu8] _chemical_formula_sum '[Sc1 Zn3 Cu8]' _cell_volume [164.5826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5621 1 Zn Zn1 1 0.0000 0.0000 0.9508 1 Zn Zn2 1 0.6667 0.3333 0.0614 1 Zn Zn3 1 0.6667 0.3333 0.4267 1 Cu Cu4 3 0.1638 0.3275 0.2473 1 Cu Cu5 3 0.5042 0.0084 0.7530 1 Cu Cu6 1 0.3333 0.6667 0.5004 1 Cu Cu7 1 0.3333 0.6667 0.9978 1 ]
ALEX_PBE
agm005403467
Cs(ZnGe)3
data_[Cs2Zn6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.1488] _cell_length_b [7.1488] _cell_length_c [7.1488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cs(ZnGe)3] _chemical_formula_sum '[Cs2 Zn6 Ge6]' _cell_volume [365.3368] _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 0.0000 1 Zn Zn1 6 0.0000 0.2500 0.5000 1 Ge Ge2 6 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm003187676
Tl3Sb
data_[Tl6Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9488] _cell_length_b [4.9488] _cell_length_c [9.2758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl3Sb] _chemical_formula_sum '[Tl6 Sb2]' _cell_volume [227.1735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001308437
CdSnPdRu
data_[Cd4Sn4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5086] _cell_length_b [6.5086] _cell_length_c [6.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdSnPdRu] _chemical_formula_sum '[Cd4 Sn4 Pd4 Ru4]' _cell_volume [275.7205] _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 [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003514406
PaCu2F8
data_[Pa2Cu4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6877] _cell_length_b [5.6293] _cell_length_c [5.2959] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0021] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaCu2F8] _chemical_formula_sum '[Pa2 Cu4 F16]' _cell_volume [318.5774] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2013 0.5000 0.4712 1 F F2 8 0.0957 0.2344 0.2486 1 F F3 4 0.1251 0.5000 0.7736 1 F F4 4 0.1642 0.0000 0.7650 1 ]
ALEX_PBE
agm006106692
Np4UP5
data_[Np8U2P10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9181] _cell_length_b [5.5882] _cell_length_c [19.8943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Np4UP5] _chemical_formula_sum '[Np8 U2 P10]' _cell_volume [435.5887] _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 [ Np Np0 4 0.0000 0.0000 0.2001 1 Np Np1 4 0.0000 0.0000 0.4005 1 U U2 2 0.0000 0.0000 0.0000 1 P P3 4 0.0000 0.5000 0.1998 1 P P4 4 0.0000 0.5000 0.4003 1 P P5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002141648
CaPd2
data_[Ca4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.5010] _cell_length_b [7.0289] _cell_length_c [7.8220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaPd2] _chemical_formula_sum '[Ca4 Pd8]' _cell_volume [247.4625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2500 0.9503 1 Pd Pd1 8 0.0000 0.0501 0.3378 1 ]
ALEX_PBE
agm006034797
Y5ThCu4
data_[Y5Th1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4780] _cell_length_b [3.4780] _cell_length_c [19.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5ThCu4] _chemical_formula_sum '[Y5 Th1 Cu4]' _cell_volume [232.6923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.5000 0.1351 1 Y Y1 2 0.5000 0.5000 0.3168 1 Y Y2 1 0.5000 0.5000 0.5000 1 Th Th3 1 0.0000 0.0000 0.0000 1 Cu Cu4 2 0.0000 0.0000 0.2261 1 Cu Cu5 2 0.0000 0.0000 0.4085 1 ]
OQMD
1521693
MnNb2Ru3
data_[Mn2Nb4Ru6] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1422] _cell_length_b [5.1422] _cell_length_c [7.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnNb2Ru3] _chemical_formula_sum '[Mn2 Nb4 Ru6]' _cell_volume [181.5138] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.3333 0.6667 0.5635 1 Ru Ru2 6 0.1705 0.3411 0.2500 1 ]
ALEX_PBE
agm003785150
LiReRu2
data_[Li1Re1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0225] _cell_length_b [3.0225] _cell_length_c [5.8150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiReRu2] _chemical_formula_sum '[Li1 Re1 Ru2]' _cell_volume [53.1241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.4889 1 Re Re1 1 0.5000 0.5000 0.7268 1 Ru Ru2 1 0.0000 0.0000 0.9873 1 Ru Ru3 1 0.5000 0.5000 0.2969 1 ]
ALEX_PBE
agm003655777
Nd4CoBr5
data_[Nd8Co2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1269] _cell_length_b [4.0423] _cell_length_c [8.7012] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd4CoBr5] _chemical_formula_sum '[Nd8 Co2 Br10]' _cell_volume [652.4975] _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 4 0.0004 0.0000 0.7884 1 Nd Nd1 4 0.1486 0.5000 0.0871 1 Co Co2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1665 0.0000 0.3462 1 Br Br4 4 0.1732 0.0000 0.8429 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001436486
CrSn2RhBr
data_[Cr1Sn2Rh1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2030] _cell_length_b [5.2030] _cell_length_c [4.4192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSn2RhBr] _chemical_formula_sum '[Cr1 Sn2 Rh1 Br1]' _cell_volume [119.6345] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004901119
TbSm2TeO8
data_[Tb2Sm4Te2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2061] _cell_length_b [7.3212] _cell_length_c [6.9685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbSm2TeO8] _chemical_formula_sum '[Tb2 Sm4 Te2 O16]' _cell_volume [367.6406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.2485 1 Te Te2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.3210 0.2101 1 O O4 4 0.1944 0.0000 0.5000 1 O O5 4 0.2308 0.0000 0.0000 1 ]
OQMD
532599
CsTa2V
data_[Cs4Ta8V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8146] _cell_length_b [6.8146] _cell_length_c [6.8146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsTa2V] _chemical_formula_sum '[Cs4 Ta8 V4]' _cell_volume [316.4555] _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 Ta Ta1 8 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 ]
OQMD
507782
Eu2YZr
data_[Eu8Y4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0033] _cell_length_b [8.0033] _cell_length_c [8.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2YZr] _chemical_formula_sum '[Eu8 Y4 Zr4]' _cell_volume [512.6415] _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 [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1098994
AcAsPtO
data_[Ac1As1Pt1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3425] _cell_length_b [4.3425] _cell_length_c [4.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcAsPtO] _chemical_formula_sum '[Ac1 As1 Pt1 O1]' _cell_volume [78.6566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.3333 0.6667 0.0000 1 As As1 1 0.6667 0.3333 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
OQMD
417165
Ba2BeOs
data_[Ba8Be4Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6178] _cell_length_b [7.6178] _cell_length_c [7.6178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2BeOs] _chemical_formula_sum '[Ba8 Be4 Os4]' _cell_volume [442.0676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002517795
MgGa3I
data_[Mg1Ga3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3245] _cell_length_b [5.3245] _cell_length_c [5.3245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgGa3I] _chemical_formula_sum '[Mg1 Ga3 I1]' _cell_volume [150.9540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003896391
Y2IrCl
data_[Y6Ir3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5383] _cell_length_b [3.5383] _cell_length_c [30.4840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y2IrCl] _chemical_formula_sum '[Y6 Ir3 Cl3]' _cell_volume [330.5129] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.7604 1 Y Y1 3 0.0000 0.0000 0.9892 1 Ir Ir2 3 0.0000 0.0000 0.2636 1 Cl Cl3 3 0.0000 0.0000 0.4868 1 ]
ALEX_PBE
agm001159164
BaNd2Al
data_[Ba1Nd2Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7872] _cell_length_b [3.7872] _cell_length_c [9.9555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNd2Al] _chemical_formula_sum '[Ba1 Nd2 Al1]' _cell_volume [142.7916] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Nd Nd1 2 0.5000 0.5000 0.1783 1 Al Al2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1613601
PrDyFe2Ge2C
data_[Pr2Dy2Fe4Ge4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8520] _cell_length_b [4.0285] _cell_length_c [6.9711] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0064] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [PrDyFe2Ge2C] _chemical_formula_sum '[Pr2 Dy2 Fe4 Ge4 C2]' _cell_volume [236.8168] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.4395 0.0000 0.7035 1 Dy Dy1 2 0.0551 0.5000 0.2852 1 Fe Fe2 2 0.1951 0.0000 0.0889 1 Fe Fe3 2 0.3077 0.5000 0.9158 1 Ge Ge4 2 0.1663 0.0000 0.7174 1 Ge Ge5 2 0.3326 0.5000 0.2782 1 C C6 2 0.0037 0.0000 0.0110 1 ]
ALEX_PBE
agm004101819
MgFeAs2
data_[Mg2Fe2As4] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9885] _cell_length_b [3.5346] _cell_length_c [12.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgFeAs2] _chemical_formula_sum '[Mg2 Fe2 As4]' _cell_volume [135.9200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.1937 1 Fe Fe1 2 0.0000 0.0000 0.4604 1 As As2 2 0.0000 0.0000 0.0310 1 As As3 2 0.0000 0.5000 0.8150 1 ]
ALEX_PBE
agm004228962
SrCdTe2
data_[Sr2Cd2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7698] _cell_length_b [4.3873] _cell_length_c [14.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrCdTe2] _chemical_formula_sum '[Sr2 Cd2 Te4]' _cell_volume [295.2310] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.0000 0.4696 1 Cd Cd1 2 0.0000 0.0000 0.6903 1 Te Te2 2 0.0000 0.0000 0.0476 1 Te Te3 2 0.5000 0.0000 0.7949 1 ]
ALEX_PBE
agm004600112
Pm3Pr(YSe3)2
data_[Pm6Pr2Y4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2054] _cell_length_b [12.5337] _cell_length_c [7.2335] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Pr(YSe3)2] _chemical_formula_sum '[Pm6 Pr2 Y4 Se12]' _cell_volume [615.9808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1600 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Y Y3 4 0.0000 0.3341 0.0000 1 Se Se4 8 0.2460 0.3279 0.7531 1 Se Se5 4 0.2368 0.5000 0.2414 1 ]
OQMD
961250
ScNiGe
data_[Sc4Ni4Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9065] _cell_length_b [5.9065] _cell_length_c [5.9065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNiGe] _chemical_formula_sum '[Sc4 Ni4 Ge4]' _cell_volume [206.0594] _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 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
OQMD
896804
PuNbTc
data_[Pu4Nb4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1926] _cell_length_b [6.1926] _cell_length_c [6.1926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuNbTc] _chemical_formula_sum '[Pu4 Nb4 Tc4]' _cell_volume [237.4744] _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 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002388067
CoSnBC
data_[Co2Sn2B2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3880] _cell_length_b [3.3880] _cell_length_c [7.9001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CoSnBC] _chemical_formula_sum '[Co2 Sn2 B2 C2]' _cell_volume [90.6840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.8397 1 B B2 2 0.0000 0.5000 0.3629 1 C C3 2 0.0000 0.5000 0.1624 1 ]
ALEX_PBE
agm001188752
TmGaSi4
data_[Tm4Ga4Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3626] _cell_length_b [7.3626] _cell_length_c [7.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmGaSi4] _chemical_formula_sum '[Tm4 Ga4 Si16]' _cell_volume [399.1085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Si Si2 16 0.1243 0.1243 0.6243 1 ]
ALEX_PBE
agm006007021
Li3Mg8Ga
data_[Li6Mg16Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5614] _cell_length_b [9.6029] _cell_length_c [5.8876] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Mg8Ga] _chemical_formula_sum '[Li6 Mg16 Ga2]' _cell_volume [492.8809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.0000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Mg Mg2 8 0.0773 0.2502 0.3150 1 Mg Mg3 4 0.1703 0.0000 0.6898 1 Mg Mg4 4 0.1728 0.5000 0.6868 1 Ga Ga5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006059032
La4Nd7Tm
data_[La4Nd7Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4180] _cell_length_b [7.4145] _cell_length_c [9.2338] _cell_angle_alpha [90.0465] _cell_angle_beta [103.5321] _cell_angle_gamma [90.0375] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La4Nd7Tm] _chemical_formula_sum '[La4 Nd7 Tm1]' _cell_volume [427.2030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2256 0.5000 0.6679 1 La La1 2 0.2773 0.2480 0.3285 1 Nd Nd2 2 0.2213 0.9995 0.6706 1 Nd Nd3 2 0.2743 0.7542 0.3262 1 Nd Nd4 2 0.4993 0.7527 0.0007 1 Nd Nd5 1 0.0000 0.5000 0.0000 1 Tm Tm6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002914769
Ca2Zn2Rh
data_[Ca4Zn4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5345] _cell_length_b [3.5345] _cell_length_c [18.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Zn2Rh] _chemical_formula_sum '[Ca4 Zn4 Rh2]' _cell_volume [226.4795] _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 0.0000 0.0000 0.4078 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
OQMD
467998
VRePd2
data_[V4Re4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1541] _cell_length_b [6.1541] _cell_length_c [6.1541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VRePd2] _chemical_formula_sum '[V4 Re4 Pd8]' _cell_volume [233.0707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005053838
RbTbGaS4
data_[Rb2Tb2Ga2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9138] _cell_length_b [5.7061] _cell_length_c [9.5358] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6493] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbTbGaS4] _chemical_formula_sum '[Rb2 Tb2 Ga2 S8]' _cell_volume [362.2528] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2556 0.2500 0.0427 1 Tb Tb1 2 0.2539 0.2500 0.5571 1 Ga Ga2 2 0.2543 0.7500 0.3296 1 S S3 4 0.0073 0.5170 0.7004 1 S S4 2 0.4177 0.7500 0.5699 1 S S5 2 0.4508 0.7500 0.1808 1 ]
ALEX_SCAN
agm001446549
NbTl2CdGa
data_[Nb1Tl2Cd1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4574] _cell_length_b [5.4574] _cell_length_c [4.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbTl2CdGa] _chemical_formula_sum '[Nb1 Tl2 Cd1 Ga1]' _cell_volume [148.6679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 ]
OQMD
556781
LiLuZr2
data_[Li4Lu4Zr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0915] _cell_length_b [7.0915] _cell_length_c [7.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiLuZr2] _chemical_formula_sum '[Li4 Lu4 Zr8]' _cell_volume [356.6346] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Zr Zr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004736063
Pu3Np4PaAs8
data_[Pu9Np12Pa3As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2125] _cell_length_b [8.2125] _cell_length_c [20.2521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu3Np4PaAs8] _chemical_formula_sum '[Pu9 Np12 Pa3 As24]' _cell_volume [1182.8959] _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 [ Pu Pu0 9 0.0000 0.5000 0.0000 1 Np Np1 9 0.0000 0.5000 0.5000 1 Np Np2 3 -0.0000 -0.0000 0.5000 1 Pa Pa3 3 -0.0000 -0.0000 0.0000 1 As As4 18 0.0023 0.5012 0.7503 1 As As5 6 0.0000 0.0000 0.2492 1 ]
ALEX_PBE
agm003908523
La2ZrMo
data_[La6Zr3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5033] _cell_length_b [3.5033] _cell_length_c [29.0156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2ZrMo] _chemical_formula_sum '[La6 Zr3 Mo3]' _cell_volume [308.4049] _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 6 0.0000 0.0000 0.2412 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004141867
Hg2MoCl
data_[Hg2Mo1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1068] _cell_length_b [3.1068] _cell_length_c [8.4469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hg2MoCl] _chemical_formula_sum '[Hg2 Mo1 Cl1]' _cell_volume [81.5333] _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 [ Hg Hg0 2 0.5000 0.5000 0.2341 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003631656
HfAlGe2
data_[Hf2Al2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8829] _cell_length_b [3.8829] _cell_length_c [9.3652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HfAlGe2] _chemical_formula_sum '[Hf2 Al2 Ge4]' _cell_volume [141.2011] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.2647 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.7816 1 ]
ALEX_PBE
agm005867365
Er3TmRu
data_[Er12Tm4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.8351] _cell_length_b [3.8903] _cell_length_c [12.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7031] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Er3TmRu] _chemical_formula_sum '[Er12 Tm4 Ru4]' _cell_volume [533.8398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0149 0.0000 0.9016 1 Er Er1 2 0.0467 0.5000 0.1466 1 Er Er2 2 0.0771 0.5000 0.5240 1 Er Er3 2 0.2114 0.0000 0.3832 1 Er Er4 2 0.2406 0.0000 0.7618 1 Er Er5 2 0.4014 0.5000 0.6173 1 Tm Tm6 2 0.2713 0.5000 0.0069 1 Tm Tm7 2 0.3870 0.5000 0.2901 1 Ru Ru8 2 0.0741 0.5000 0.7642 1 Ru Ru9 2 0.2148 0.0000 0.1460 1 ]
OQMD
864890
BaThRe
data_[Ba4Th4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0400] _cell_length_b [7.0400] _cell_length_c [7.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaThRe] _chemical_formula_sum '[Ba4 Th4 Re4]' _cell_volume [348.9200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005427840
KSr4Al
data_[K4Sr16Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.8117] _cell_length_b [10.8117] _cell_length_c [10.8117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSr4Al] _chemical_formula_sum '[K4 Sr16 Al4]' _cell_volume [1263.8009] _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 Sr Sr1 16 0.1240 0.1240 0.6240 1 Al Al2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002918318
Y(CrIr)2
data_[Y2Cr4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1357] _cell_length_b [4.1357] _cell_length_c [9.8195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(CrIr)2] _chemical_formula_sum '[Y2 Cr4 Ir4]' _cell_volume [167.9545] _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 Cr Cr1 4 0.0000 0.0000 0.3883 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004898474
ZnSn(GeCl4)2
data_[Zn1Sn1Ge2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1911] _cell_length_b [6.9669] _cell_length_c [8.1495] _cell_angle_alpha [89.9512] _cell_angle_beta [89.7981] _cell_angle_gamma [88.0980] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnSn(GeCl4)2] _chemical_formula_sum '[Zn1 Sn1 Ge2 Cl8]' _cell_volume [351.3183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.4714 0.4279 0.7631 1 Cl Cl3 2 0.1819 0.8421 0.7957 1 Cl Cl4 2 0.2446 0.3109 0.9694 1 Cl Cl5 2 0.2665 0.3273 0.5305 1 Cl Cl6 2 0.2783 0.8605 0.2387 1 ]
OQMD
1712219
Na2ReCl6
data_[Na8Re4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6728] _cell_length_b [9.6728] _cell_length_c [9.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2ReCl6] _chemical_formula_sum '[Na8 Re4 Cl24]' _cell_volume [905.0181] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2435 1 ]
ALEX_PBE
agm001610810
LiCa2AgO
data_[Li1Ca2Ag1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8290] _cell_length_b [4.8290] _cell_length_c [4.2226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCa2AgO] _chemical_formula_sum '[Li1 Ca2 Ag1 O1]' _cell_volume [98.4692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004790285
SrGa4PdPt2
data_[Sr3Ga12Pd3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3254] _cell_length_b [4.3254] _cell_length_c [28.1166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrGa4PdPt2] _chemical_formula_sum '[Sr3 Ga12 Pd3 Pt6]' _cell_volume [455.5566] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1326 1 Ga Ga2 6 0.0000 0.0000 0.4046 1 Pd Pd3 3 -0.0000 -0.0000 0.5000 1 Pt Pt4 6 0.0000 0.0000 0.2318 1 ]
OQMD
785522
CrHgGeAu
data_[Cr4Hg4Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6801] _cell_length_b [6.6801] _cell_length_c [6.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrHgGeAu] _chemical_formula_sum '[Cr4 Hg4 Ge4 Au4]' _cell_volume [298.0958] _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 Hg Hg1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003697572
Li(Zn3Cu4)2
data_[Li1Zn6Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.5994] _cell_length_b [9.5994] _cell_length_c [2.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Li(Zn3Cu4)2] _chemical_formula_sum '[Li1 Zn6 Cu8]' _cell_volume [209.2546] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Zn Zn1 6 0.0964 0.4640 0.7383 1 Cu Cu2 6 0.0696 0.7986 0.7761 1 Cu Cu3 2 0.3333 0.6667 0.2399 1 ]
ALEX_PBE
agm004678553
Cs3KU2S9
data_[Cs3K1U2S9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.6454] _cell_length_b [7.6454] _cell_length_c [9.7027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3KU2S9] _chemical_formula_sum '[Cs3 K1 U2 S9]' _cell_volume [491.1594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6568 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 K K2 1 0.0000 0.0000 0.5000 1 U U3 2 0.3333 0.6667 0.1500 1 S S4 6 0.1815 0.3630 0.2971 1 S S5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004081344
KSr2Ni
data_[K3Sr6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3525] _cell_length_b [4.3525] _cell_length_c [32.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KSr2Ni] _chemical_formula_sum '[K3 Sr6 Ni3]' _cell_volume [537.1428] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Sr Sr1 6 0.0000 0.0000 0.7849 1 Ni Ni2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001552835
In2GePtS
data_[In2Ge1Pt1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3467] _cell_length_b [5.3467] _cell_length_c [4.5057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2GePtS] _chemical_formula_sum '[In2 Ge1 Pt1 S1]' _cell_volume [128.8079] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001335841
BaLiTbSn
data_[Ba4Li4Tb4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9381] _cell_length_b [7.9381] _cell_length_c [7.9381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaLiTbSn] _chemical_formula_sum '[Ba4 Li4 Tb4 Sn4]' _cell_volume [500.2053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.7500 1 Tb Tb2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
MP
mp-19734
MgPbF6
data_[Mg3Pb3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2985] _cell_length_b [5.2985] _cell_length_c [14.4276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MgPbF6] _chemical_formula_sum '[Mg3 Pb3 F18]' _cell_volume [350.7824] _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 [ Mg Mg0 3 0.0000 0.0000 0.0000 1 Pb Pb1 3 -0.0000 0.0000 0.5000 1 F F2 18 0.0089 0.6319 0.7482 1 ]
ALEX_PBE
agm003965421
CuSbTe2
data_[Cu2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6358] _cell_length_b [4.8479] _cell_length_c [11.6910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuSbTe2] _chemical_formula_sum '[Cu2 Sb2 Te4]' _cell_volume [206.0629] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.4933 1 Sb Sb1 2 0.0000 0.5000 0.1720 1 Te Te2 2 0.0000 0.0000 0.0126 1 Te Te3 2 0.0000 0.5000 0.8220 1 ]