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8.78k
ALEX_SCAN
agm002275985
TbGaAu2
data_[Tb2Ga2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5048] _cell_length_b [4.5048] _cell_length_c [8.9463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TbGaAu2] _chemical_formula_sum '[Tb2 Ga2 Au4]' _cell_volume [157.2288] _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 0.3333 0.6667 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.3333 0.6667 0.5874 1 ]
OQMD
810076
MnPdPbW
data_[Mn4Pd4Pb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4835] _cell_length_b [6.4835] _cell_length_c [6.4835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnPdPbW] _chemical_formula_sum '[Mn4 Pd4 Pb4 W4]' _cell_volume [272.5397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002670638
GePbF2
data_[Ge4Pb4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5117] _cell_length_b [6.5117] _cell_length_c [6.5117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GePbF2] _chemical_formula_sum '[Ge4 Pb4 F8]' _cell_volume [276.1133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004703113
Sr4YTi3O12
data_[Sr8Y2Ti6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1233] _cell_length_b [8.1233] _cell_length_c [8.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Sr4YTi3O12] _chemical_formula_sum '[Sr8 Y2 Ti6 O24]' _cell_volume [536.0496] _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 8 0.2500 0.2500 0.2500 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ti Ti2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2675 1 O O4 12 0.0000 0.2500 0.5000 1 ]
OQMD
471597
ErMn2Sb
data_[Er4Mn8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5493] _cell_length_b [6.5493] _cell_length_c [6.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErMn2Sb] _chemical_formula_sum '[Er4 Mn8 Sb4]' _cell_volume [280.9228] _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 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005601072
Ac3(Al2Si)2
data_[Ac6Al8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0767] _cell_length_b [4.3609] _cell_length_c [8.9042] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(Al2Si)2] _chemical_formula_sum '[Ac6 Al8 Si4]' _cell_volume [465.4509] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1670 0.5000 0.6647 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0541 0.0000 0.3844 1 Al Al3 4 0.2231 0.5000 0.0596 1 Si Si4 4 0.1111 0.5000 0.2775 1 ]
ALEX_PBE
agm004354149
LiRe2Ag
data_[Li2Re4Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1525] _cell_length_b [9.6374] _cell_length_c [2.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiRe2Ag] _chemical_formula_sum '[Li2 Re4 Ag2]' _cell_volume [122.6540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 ]
OQMD
493408
ThAlSn2
data_[Th4Al4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4536] _cell_length_b [7.4536] _cell_length_c [7.4536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThAlSn2] _chemical_formula_sum '[Th4 Al4 Sn8]' _cell_volume [414.0973] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005801763
NiSn6Bi
data_[Ni4Sn24Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0258] _cell_length_b [9.5226] _cell_length_c [9.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [133.2276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiSn6Bi] _chemical_formula_sum '[Ni4 Sn24 Bi4]' _cell_volume [954.9081] _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 [ Ni Ni0 4 0.2500 0.2500 0.5000 1 Sn Sn1 8 0.0326 0.1590 0.3818 1 Sn Sn2 8 0.1412 0.3431 0.1782 1 Sn Sn3 4 0.0973 0.5000 0.7285 1 Sn Sn4 4 0.2047 0.5000 0.5481 1 Bi Bi5 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004808435
Ce2ErMgIn4
data_[Ce6Er3Mg3In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2816] _cell_length_b [5.2816] _cell_length_c [26.5323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2ErMgIn4] _chemical_formula_sum '[Ce6 Er3 Mg3 In12]' _cell_volume [640.9671] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2439 1 Er Er1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1234 1 In In4 6 0.0000 0.0000 0.3744 1 ]
OQMD
494630
Dy2ThGe
data_[Dy8Th4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5214] _cell_length_b [7.5214] _cell_length_c [7.5214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2ThGe] _chemical_formula_sum '[Dy8 Th4 Ge4]' _cell_volume [425.4962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005623252
Tb2Y8Th3
data_[Tb4Y16Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6616] _cell_length_b [6.8153] _cell_length_c [22.2613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb2Y8Th3] _chemical_formula_sum '[Tb4 Y16 Th6]' _cell_volume [858.9528] _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 0.0000 0.5000 0.2237 1 Y Y1 8 0.0000 0.2390 0.3496 1 Y Y2 4 0.0000 0.0000 0.1836 1 Y Y3 4 0.0000 0.5000 0.0752 1 Th Th4 4 0.0000 0.2319 0.5000 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005106578
B2RuRh
data_[B6Ru3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9501] _cell_length_b [2.9501] _cell_length_c [16.6366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [B2RuRh] _chemical_formula_sum '[B6 Ru3 Rh3]' _cell_volume [125.3947] _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 [ B B0 3 0.0000 0.0000 0.0851 1 B B1 3 0.0000 0.0000 0.2472 1 Ru Ru2 3 0.0000 0.0000 0.4990 1 Rh Rh3 3 0.0000 0.0000 0.6687 1 ]
QE_TB
JQE-686525
Os2Cl
data_[Os2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3004] _cell_length_b [3.5203] _cell_length_c [4.4004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Os2Cl] _chemical_formula_sum '[Os2 Cl1]' _cell_volume [66.6156] _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 [ Os Os0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.4000 0.0000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.4000 1 ]
ALEX_PBE
agm003485714
Na(CdPb3)2
data_[Na3Cd6Pb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.7159] _cell_length_b [6.7159] _cell_length_c [23.3235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Na(CdPb3)2] _chemical_formula_sum '[Na3 Cd6 Pb18]' _cell_volume [911.0326] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.6656 1 Cd Cd1 3 0.0000 0.0000 0.2710 1 Cd Cd2 3 0.0000 0.0000 0.4023 1 Pb Pb3 9 0.1686 0.3372 0.5559 1 Pb Pb4 9 0.1705 0.3409 0.7759 1 ]
MP
mp-721077
CsFeH24(SeO10)2
data_[Cs4Fe4H96Se8O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [12.7766] _cell_length_b [12.7766] _cell_length_c [12.7766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CsFeH24(SeO10)2] _chemical_formula_sum '[Cs4 Fe4 H96 Se8 O80]' _cell_volume [2085.6564] _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 Fe Fe1 4 0.0000 0.0000 0.0000 1 H H2 24 0.0016 0.1932 0.2814 1 H H3 24 0.0307 0.0453 0.2081 1 H H4 24 0.0343 0.5816 0.6917 1 H H5 24 0.1214 0.1691 0.2814 1 Se Se6 8 0.1887 0.6887 0.8113 1 O O7 24 0.0124 0.5142 0.6579 1 O O8 24 0.0522 0.1355 0.2924 1 O O9 24 0.0668 0.6868 0.7630 1 O O10 8 0.2350 0.2350 0.2350 1 ]
ALEX_PBE
agm001644422
CsK2InSn
data_[Cs1K2In1Sn1] 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 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8776] _cell_length_b [6.8776] _cell_length_c [5.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsK2InSn] _chemical_formula_sum '[Cs1 K2 In1 Sn1]' _cell_volume [278.8890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 K K1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004407237
Al2InAu
data_[Al6In3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2674] _cell_length_b [3.2674] _cell_length_c [24.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al2InAu] _chemical_formula_sum '[Al6 In3 Au3]' _cell_volume [227.3490] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 6 0.0000 0.0000 0.7593 1 In In1 3 0.0000 0.0000 0.0000 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003766492
NbAgI6
data_[Nb3Ag3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.2481] _cell_length_b [7.2481] _cell_length_c [19.6240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NbAgI6] _chemical_formula_sum '[Nb3 Ag3 I18]' _cell_volume [892.8191] _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 [ Nb Nb0 3 0.0000 0.0000 0.0000 1 Ag Ag1 3 -0.0000 0.0000 0.5000 1 I I2 18 0.0088 0.6888 0.9191 1 ]
ALEX_PBE
agm004602242
CaTb2(YBi2)3
data_[Ca2Tb4Y6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6655] _cell_length_b [4.5009] _cell_length_c [9.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb2(YBi2)3] _chemical_formula_sum '[Ca2 Tb4 Y6 Bi12]' _cell_volume [777.9664] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Tb Tb1 4 0.1661 0.0000 0.3315 1 Y Y2 4 0.1652 0.0000 0.8336 1 Y Y3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0002 0.0000 0.2556 1 Bi Bi5 4 0.1670 0.5000 0.5832 1 Bi Bi6 4 0.1689 0.5000 0.0843 1 ]
MP
mp-28974
TiF4
data_[Ti12F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [23.5977] _cell_length_b [3.9132] _cell_length_c [9.8668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TiF4] _chemical_formula_sum '[Ti12 F48]' _cell_volume [911.1340] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0768 0.2500 0.8476 1 Ti Ti1 4 0.0991 0.2500 0.4515 1 Ti Ti2 4 0.2314 0.2500 0.6950 1 F F3 4 0.0020 0.2500 0.8569 1 F F4 4 0.0283 0.2500 0.3932 1 F F5 4 0.0725 0.2500 0.6437 1 F F6 4 0.0811 0.7500 0.8333 1 F F7 4 0.0923 0.2500 0.0218 1 F F8 4 0.1015 0.7500 0.4671 1 F F9 4 0.1344 0.2500 0.2943 1 F F10 4 0.1598 0.2500 0.8055 1 F F11 4 0.1747 0.2500 0.5453 1 F F12 4 0.2125 0.7500 0.0772 1 F F13 4 0.2244 0.7500 0.6931 1 F F14 4 0.2296 0.7500 0.3479 1 ]
ALEX_PBE
agm001065729
LaThZr
data_[La2Th2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7178] _cell_length_b [3.7178] _cell_length_c [13.2132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaThZr] _chemical_formula_sum '[La2 Th2 Zr2]' _cell_volume [182.6355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.6146 1 Th Th1 2 0.0000 0.5000 0.2104 1 Zr Zr2 2 0.0000 0.5000 0.9366 1 ]
ALEX_SCAN
agm002186225
Y2Ga3Si2
data_[Y4Ga6Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1603] _cell_length_b [4.0089] _cell_length_c [6.5179] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3666] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2Ga3Si2] _chemical_formula_sum '[Y4 Ga6 Si4]' _cell_volume [260.2753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1185 0.5000 0.3156 1 Ga Ga1 4 0.1976 0.5000 0.8600 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Si Si3 4 0.0938 0.0000 0.6354 1 ]
ALEX_PBE
agm001313445
ErLuBeRu
data_[Er4Lu4Be4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7191] _cell_length_b [6.7191] _cell_length_c [6.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuBeRu] _chemical_formula_sum '[Er4 Lu4 Be4 Ru4]' _cell_volume [303.3426] _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 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Be Be2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003752592
BWO4
data_[B2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.8498] _cell_length_b [4.8498] _cell_length_c [7.8948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [BWO4] _chemical_formula_sum '[B2 W2 O8]' _cell_volume [185.6908] _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 [ B B0 2 0.0000 0.5000 0.7500 1 W W1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1253 0.7180 0.8556 1 ]
ALEX_PBE
agm001018895
DyHfF
data_[Dy6Hf6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3660] _cell_length_b [3.3660] _cell_length_c [38.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyHfF] _chemical_formula_sum '[Dy6 Hf6 F6]' _cell_volume [381.4288] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.3985 1 Hf Hf1 6 0.0000 0.0000 0.1982 1 F F2 6 0.0000 0.0000 0.3024 1 ]
ALEX_PBE
agm001358088
ErHfNiPd
data_[Er4Hf4Ni4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6729] _cell_length_b [6.6729] _cell_length_c [6.6729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErHfNiPd] _chemical_formula_sum '[Er4 Hf4 Ni4 Pd4]' _cell_volume [297.1256] _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 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004889052
NaSc(WO4)2
data_[Na2Sc2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.2266] _cell_length_b [7.2266] _cell_length_c [6.4735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NaSc(WO4)2] _chemical_formula_sum '[Na2 Sc2 W4 O16]' _cell_volume [338.0691] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.7500 1 W W2 2 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.2072 0.6592 1 O O5 8 0.0000 0.3107 0.0661 1 ]
ALEX_PBE
agm001277420
LiThSc
data_[Li1Th1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3688] _cell_length_b [3.3688] _cell_length_c [8.2586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiThSc] _chemical_formula_sum '[Li1 Th1 Sc1]' _cell_volume [81.1707] _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 0.3333 0.6667 0.0113 1 Th Th1 1 0.6667 0.3333 0.6592 1 Sc Sc2 1 0.0000 0.0000 0.3296 1 ]
ALEX_PBE
agm003569134
Li3GaCl6
data_[Li6Ga2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2708] _cell_length_b [6.7811] _cell_length_c [11.3790] _cell_angle_alpha [90.0000] _cell_angle_beta [121.2421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3GaCl6] _chemical_formula_sum '[Li6 Ga2 Cl12]' _cell_volume [413.7004] _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 0.3443 0.5983 0.8283 1 Li Li1 2 0.5000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.0935 0.7168 0.4164 1 Cl Cl4 4 0.2658 0.1853 0.4452 1 Cl Cl5 4 0.3641 0.5662 0.2289 1 ]
ALEX_PBE
agm004025647
Al3Sb
data_[Al3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1374] _cell_length_b [3.1374] _cell_length_c [9.4461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Al3Sb] _chemical_formula_sum '[Al3 Sb1]' _cell_volume [80.5227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.2244 1 Al Al1 1 0.6667 0.3333 0.0000 1 Sb Sb2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm005117120
ZnGaFe2
data_[Zn3Ga3Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.6810] _cell_length_b [2.6810] _cell_length_c [25.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnGaFe2] _chemical_formula_sum '[Zn3 Ga3 Fe6]' _cell_volume [157.0985] _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 [ Zn Zn0 3 0.0000 0.0000 0.5000 1 Ga Ga1 3 0.0000 0.0000 0.6667 1 Fe Fe2 3 0.0000 0.0000 0.0827 1 Fe Fe3 3 0.0000 0.0000 0.2506 1 ]
ALEX_PBE
agm004310221
ZrTe2Au
data_[Zr2Te4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8647] _cell_length_b [4.0935] _cell_length_c [14.5599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZrTe2Au] _chemical_formula_sum '[Zr2 Te4 Au2]' _cell_volume [230.3365] _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 [ Zr Zr0 2 0.0000 0.0000 0.4298 1 Te Te1 2 0.0000 0.0000 0.0112 1 Te Te2 2 0.0000 0.5000 0.7696 1 Au Au3 2 0.0000 0.5000 0.2894 1 ]
OQMD
787230
HfCuSnRu
data_[Hf4Cu4Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4488] _cell_length_b [6.4488] _cell_length_c [6.4488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfCuSnRu] _chemical_formula_sum '[Hf4 Cu4 Sn4 Ru4]' _cell_volume [268.1821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002896005
Tc2HgRh
data_[Tc8Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3717] _cell_length_b [7.3717] _cell_length_c [5.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tc2HgRh] _chemical_formula_sum '[Tc8 Hg4 Rh4]' _cell_volume [284.4679] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 8 0.2033 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003455589
Tm4InSe2
data_[Tm12In3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8148] _cell_length_b [3.8148] _cell_length_c [43.4441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4InSe2] _chemical_formula_sum '[Tm12 In3 Se6]' _cell_volume [547.5182] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.1354 1 Tm Tm1 6 0.0000 0.0000 0.2811 1 In In2 3 0.0000 0.0000 0.0000 1 Se Se3 6 0.0000 0.0000 0.4259 1 ]
OQMD
299287
ThP3
data_[Th2P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0111] _cell_length_b [4.0111] _cell_length_c [9.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ThP3] _chemical_formula_sum '[Th2 P6]' _cell_volume [153.4461] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002591117
ScCd3Pt
data_[Sc1Cd3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1251] _cell_length_b [5.1251] _cell_length_c [5.1251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScCd3Pt] _chemical_formula_sum '[Sc1 Cd3 Pt1]' _cell_volume [134.6159] _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 0.5000 0.5000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004030586
LiScTa2
data_[Li2Sc2Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.4298] _cell_length_b [4.6528] _cell_length_c [9.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiScTa2] _chemical_formula_sum '[Li2 Sc2 Ta4]' _cell_volume [157.8907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.4884 1 Sc Sc1 2 0.0000 0.5000 0.7665 1 Ta Ta2 2 0.0000 0.0000 0.0107 1 Ta Ta3 2 0.0000 0.5000 0.2344 1 ]
ALEX_PBE
agm003577498
Er3Tm6Pb
data_[Er12Tm24Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.7672] _cell_length_b [18.5696] _cell_length_c [6.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Er3Tm6Pb] _chemical_formula_sum '[Er12 Tm24 Pb4]' _cell_volume [1215.2766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1621 0.1087 0.5557 1 Er Er1 4 0.0000 0.3906 0.9298 1 Tm Tm2 8 0.1602 0.4533 0.4611 1 Tm Tm3 8 0.2468 0.2919 0.6387 1 Tm Tm4 4 0.0000 0.0597 0.0714 1 Tm Tm5 4 0.0000 0.2766 0.3505 1 Pb Pb6 4 0.0000 0.2189 0.8519 1 ]
ALEX_PBE
agm002971243
Cr2Co2Ni
data_[Cr4Co4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7068] _cell_length_b [6.7068] _cell_length_c [2.5184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cr2Co2Ni] _chemical_formula_sum '[Cr4 Co4 Ni2]' _cell_volume [113.2827] _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 0.1703 0.6703 0.5000 1 Co Co1 4 0.1271 0.3729 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004609611
PmDy2(AgS2)3
data_[Pm2Dy4Ag6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5305] _cell_length_b [4.0891] _cell_length_c [9.5548] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmDy2(AgS2)3] _chemical_formula_sum '[Pm2 Dy4 Ag6 S12]' _cell_volume [584.7297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Dy Dy1 4 0.1657 0.0000 0.3366 1 Ag Ag2 4 0.1730 0.0000 0.9422 1 Ag Ag3 2 0.0000 0.5000 0.5000 1 S S4 4 0.0111 0.0000 0.8015 1 S S5 4 0.1574 0.5000 0.5207 1 S S6 4 0.1859 0.5000 0.1455 1 ]
ALEX_PBE
agm004636121
Rb3Ba2TaSe6
data_[Rb6Ba4Ta2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8607] _cell_length_b [13.5838] _cell_length_c [8.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Ba2TaSe6] _chemical_formula_sum '[Rb6 Ba4 Ta2 Se12]' _cell_volume [839.2319] _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 0.1696 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Ba Ba2 4 0.0000 0.3336 0.0000 1 Ta Ta3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2041 0.1379 0.1974 1 Se Se5 4 0.2068 0.0000 0.8044 1 ]
ALEX_PBE
agm002960537
Be2Cu2W
data_[Be4Cu4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6028] _cell_length_b [6.6028] _cell_length_c [2.5646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Cu2W] _chemical_formula_sum '[Be4 Cu4 W2]' _cell_volume [111.8088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1332 0.3668 0.0000 1 Cu Cu1 4 0.1623 0.6623 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006085552
Nd5NpCo4
data_[Nd10Np2Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9970] _cell_length_b [4.0751] _cell_length_c [7.2209] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd5NpCo4] _chemical_formula_sum '[Nd10 Np2 Co8]' _cell_volume [489.4972] _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 0.1551 0.0000 0.7720 1 Nd Nd1 4 0.1810 0.0000 0.2942 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Np Np3 2 0.0000 0.5000 0.5000 1 Co Co4 4 0.0211 0.0000 0.3348 1 Co Co5 4 0.1300 0.5000 0.4754 1 ]
ALEX_PBE
agm005860172
CeTm2Th5
data_[Ce2Tm4Th10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.3788] _cell_length_b [8.3788] _cell_length_c [7.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CeTm2Th5] _chemical_formula_sum '[Ce2 Tm4 Th10]' _cell_volume [499.0725] _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 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.5000 0.0000 1 Th Th2 8 0.2500 0.2500 0.2500 1 Th Th3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002327747
ErMn2Al
data_[Er3Mn6Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1073] _cell_length_b [4.1073] _cell_length_c [14.4012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErMn2Al] _chemical_formula_sum '[Er3 Mn6 Al3]' _cell_volume [210.3960] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Mn Mn1 6 0.0000 0.0000 0.1815 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004745755
Li2CaLaP2
data_[Li2Ca1La1P2] 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 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2467] _cell_length_b [4.2467] _cell_length_c [7.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2CaLaP2] _chemical_formula_sum '[Li2 Ca1 La1 P2]' _cell_volume [119.9307] _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 0.3333 0.6667 0.7261 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 La La2 1 0.0000 0.0000 0.0000 1 P P3 2 0.3333 0.6667 0.2568 1 ]
OQMD
397706
BTe2Ru
data_[B4Te8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5959] _cell_length_b [6.5959] _cell_length_c [6.5959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BTe2Ru] _chemical_formula_sum '[B4 Te8 Ru4]' _cell_volume [286.9634] _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 [ B B0 4 0.0000 0.0000 0.5000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004779034
BaPr2AgS4
data_[Ba4Pr8Ag4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1789] _cell_length_b [13.9421] _cell_length_c [14.3181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaPr2AgS4] _chemical_formula_sum '[Ba4 Pr8 Ag4 S16]' _cell_volume [834.2174] _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 0.1212 0.2500 1 Pr Pr1 8 0.0000 0.3733 0.0582 1 Ag Ag2 4 0.0000 0.1503 0.7500 1 S S3 8 0.0000 0.2699 0.6140 1 S S4 4 0.0000 0.0000 0.0000 1 S S5 4 0.0000 0.4516 0.2500 1 ]
ALEX_SCAN
agm001551334
BeCr2MoRu
data_[Be1Cr2Mo1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9374] _cell_length_b [3.9374] _cell_length_c [3.9712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCr2MoRu] _chemical_formula_sum '[Be1 Cr2 Mo1 Ru1]' _cell_volume [61.5647] _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 [ Be Be0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001539064
CaTl2VCu
data_[Ca1Tl2V1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8627] _cell_length_b [5.8627] _cell_length_c [5.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTl2VCu] _chemical_formula_sum '[Ca1 Tl2 V1 Cu1]' _cell_volume [183.6077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 V V2 1 0.0000 0.0000 0.5000 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004752457
PaAl(SiNi)2
data_[Pa1Al1Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9981] _cell_length_b [3.9981] _cell_length_c [6.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PaAl(SiNi)2] _chemical_formula_sum '[Pa1 Al1 Si2 Ni2]' _cell_volume [90.5792] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.3333 0.6667 0.7266 1 Ni Ni3 2 0.3333 0.6667 0.3357 1 ]
OQMD
1575800
Cs2NiSnCl6
data_[Cs8Ni4Sn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4099] _cell_length_b [10.4099] _cell_length_c [10.4099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NiSnCl6] _chemical_formula_sum '[Cs8 Ni4 Sn4 Cl24]' _cell_volume [1128.0863] _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 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2661 1 ]
ALEX_PBE
agm005621352
Er2(GePd3)3
data_[Er8Ge12Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4090] _cell_length_b [7.7672] _cell_length_c [10.0500] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1116] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er2(GePd3)3] _chemical_formula_sum '[Er8 Ge12 Pd36]' _cell_volume [939.8777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1700 0.4147 0.7503 1 Ge Ge1 8 0.0861 0.2618 0.9991 1 Ge Ge2 4 0.2500 0.2500 0.5000 1 Pd Pd3 8 0.0573 0.4264 0.4206 1 Pd Pd4 8 0.1058 0.0896 0.5564 1 Pd Pd5 8 0.1065 0.1855 0.2475 1 Pd Pd6 8 0.2278 0.0891 0.9217 1 Pd Pd7 4 0.0000 0.1317 0.7500 1 ]
ALEX_PBE
agm003958164
MgP2Cl
data_[Mg2P4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3469] _cell_length_b [7.3111] _cell_length_c [8.2644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgP2Cl] _chemical_formula_sum '[Mg2 P4 Cl2]' _cell_volume [202.2261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.7434 1 P P1 2 0.0000 0.0000 0.3258 1 P P2 2 0.0000 0.5000 0.9894 1 Cl Cl3 2 0.0000 0.5000 0.4414 1 ]
ALEX_PBE
agm001990115
HoBe2Pt
data_[Ho3Be6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9237] _cell_length_b [3.9237] _cell_length_c [14.2204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoBe2Pt] _chemical_formula_sum '[Ho3 Be6 Pt3]' _cell_volume [189.6014] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Be Be1 6 0.0000 0.0000 0.1964 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004321968
ZnOsRh
data_[Zn1Os1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2915] _cell_length_b [4.2915] _cell_length_c [2.6664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZnOsRh] _chemical_formula_sum '[Zn1 Os1 Rh1]' _cell_volume [42.5284] _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 0.3333 0.6667 0.0000 1 Os Os1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm003407219
Sc(PtRh)2
data_[Sc2Pt4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8782] _cell_length_b [4.8782] _cell_length_c [7.9490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(PtRh)2] _chemical_formula_sum '[Sc2 Pt4 Rh4]' _cell_volume [189.1649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.3413 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004096934
MnCr2Au
data_[Mn1Cr2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9825] _cell_length_b [2.9825] _cell_length_c [6.4606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnCr2Au] _chemical_formula_sum '[Mn1 Cr2 Au1]' _cell_volume [57.4678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.4694 1 Cr Cr1 1 0.0000 0.0000 0.2453 1 Cr Cr2 1 0.5000 0.5000 0.0378 1 Au Au3 1 0.0000 0.0000 0.7475 1 ]
ALEX_PBE
agm005586183
CsNdPt10
data_[Cs1Nd1Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3618] _cell_length_b [5.5988] _cell_length_c [9.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsNdPt10] _chemical_formula_sum '[Cs1 Nd1 Pt10]' _cell_volume [234.4098] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.0000 0.5000 0.5000 1 Pt Pt2 4 0.5000 0.2568 0.2625 1 Pt Pt3 2 0.0000 0.0000 0.3398 1 Pt Pt4 2 0.0000 0.5000 0.1751 1 Pt Pt5 1 0.5000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001480742
ZrBeGePt2
data_[Zr1Be1Ge1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7482] _cell_length_b [4.7482] _cell_length_c [4.0621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrBeGePt2] _chemical_formula_sum '[Zr1 Be1 Ge1 Pt2]' _cell_volume [91.5827] _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 Be Be1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003507685
Pr7YMg2
data_[Pr14Y2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9528] _cell_length_b [16.8657] _cell_length_c [5.4075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr7YMg2] _chemical_formula_sum '[Pr14 Y2 Mg4]' _cell_volume [816.4971] _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 8 0.1842 0.8851 0.5000 1 Pr Pr1 4 0.0000 0.2135 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Mg Mg4 4 0.0000 0.2984 0.5000 1 ]
ALEX_PBE
agm002006411
CePu2As
data_[Ce3Pu6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7433] _cell_length_b [3.7433] _cell_length_c [27.0888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePu2As] _chemical_formula_sum '[Ce3 Pu6 As3]' _cell_volume [328.7163] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Pu Pu1 6 0.0000 0.0000 0.0979 1 As As2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001430209
ZnHgSbBr2
data_[Zn1Hg1Sb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8759] _cell_length_b [4.8759] _cell_length_c [7.2537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnHgSbBr2] _chemical_formula_sum '[Zn1 Hg1 Sb1 Br2]' _cell_volume [172.4554] _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 0.5000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006051765
Tb4Er15Th
data_[Tb4Er15Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9888] _cell_length_b [4.9888] _cell_length_c [24.8221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb4Er15Th] _chemical_formula_sum '[Tb4 Er15 Th1]' _cell_volume [617.7795] _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 [ Tb Tb0 2 0.0000 0.0000 0.1998 1 Tb Tb1 2 0.0000 0.0000 0.4001 1 Er Er2 4 0.0000 0.5000 0.0992 1 Er Er3 4 0.0000 0.5000 0.3000 1 Er Er4 2 0.0000 0.5000 0.5000 1 Er Er5 2 0.5000 0.5000 0.2008 1 Er Er6 2 0.5000 0.5000 0.3999 1 Er Er7 1 0.5000 0.5000 0.0000 1 Th Th8 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003479627
Pm2PrAg5
data_[Pm4Pr2Ag10] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1848] _cell_length_b [5.1848] _cell_length_c [14.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm2PrAg5] _chemical_formula_sum '[Pm4 Pr2 Ag10]' _cell_volume [391.5457] _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 0.0000 0.2691 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.0000 0.5000 0.1199 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005529606
Sr2Sn17
data_[Sr6Sn51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.0408] _cell_length_b [10.0408] _cell_length_c [19.5136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Sn17] _chemical_formula_sum '[Sr6 Sn51]' _cell_volume [1703.7334] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2825 1 Sn Sn1 18 0.0000 0.2964 0.0000 1 Sn Sn2 18 0.0733 0.5366 0.1143 1 Sn Sn3 9 0.0000 0.5000 0.5000 1 Sn Sn4 6 0.0000 0.0000 0.0899 1 ]
ALEX_PBE
agm003559702
Y3ScP4
data_[Y6Sc2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9030] _cell_length_b [11.1786] _cell_length_c [3.9567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y3ScP4] _chemical_formula_sum '[Y6 Sc2 P8]' _cell_volume [349.5548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 P P3 4 0.0000 0.2448 0.0000 1 P P4 4 0.2399 0.0000 0.5000 1 ]
ALEX_PBE
agm003441046
Zr2Ga4Au
data_[Zr4Ga8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8170] _cell_length_b [5.8170] _cell_length_c [8.1150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Ga4Au] _chemical_formula_sum '[Zr4 Ga8 Au2]' _cell_volume [274.5938] _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 [ Zr Zr0 4 0.0000 0.5000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
OQMD
992851
BaMgTi
data_[Ba4Mg4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5913] _cell_length_b [7.5913] _cell_length_c [7.5913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaMgTi] _chemical_formula_sum '[Ba4 Mg4 Ti4]' _cell_volume [437.4736] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
OQMD
407739
ErPa2Ge
data_[Er4Pa8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2917] _cell_length_b [7.2917] _cell_length_c [7.2917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErPa2Ge] _chemical_formula_sum '[Er4 Pa8 Ge4]' _cell_volume [387.6874] _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 4 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003733338
Ac4SnGe
data_[Ac8Sn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9800] _cell_length_b [7.9336] _cell_length_c [7.9149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac4SnGe] _chemical_formula_sum '[Ac8 Sn2 Ge2]' _cell_volume [501.0553] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1721 0.1561 0.8510 1 Ac Ac1 4 0.3459 0.6686 0.8245 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.5000 0.0000 0.0000 1 ]
OQMD
1720030
Ca2NiSO6
data_[Ca4Ni2S2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.1214] _cell_length_b [5.1214] _cell_length_c [7.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ca2NiSO6] _chemical_formula_sum '[Ca4 Ni2 S2 O12]' _cell_volume [196.4698] _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 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1770 0.7249 0.0000 1 O O4 4 0.0000 0.0000 0.2258 1 ]
ALEX_SCAN
agm004040244
Zn2SiBr
data_[Zn8Si4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6720] _cell_length_b [6.6720] _cell_length_c [6.6720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn2SiBr] _chemical_formula_sum '[Zn8 Si4 Br4]' _cell_volume [297.0083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.0000 0.0000 0.5000 1 Br Br3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003159896
OsPtRh
data_[Os1Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.7102] _cell_length_b [2.7102] _cell_length_c [6.6594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [OsPtRh] _chemical_formula_sum '[Os1 Pt1 Rh1]' _cell_volume [42.3614] _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 [ Os Os0 1 0.0000 0.0000 0.0077 1 Pt Pt1 1 0.3333 0.6667 0.6690 1 Rh Rh2 1 0.6667 0.3333 0.3233 1 ]
ALEX_PBE
agm001602876
BaMnTeRh2
data_[Ba1Mn1Te1Rh2] 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 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1060] _cell_length_b [5.1060] _cell_length_c [4.8630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMnTeRh2] _chemical_formula_sum '[Ba1 Mn1 Te1 Rh2]' _cell_volume [126.7864] _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 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004528361
Ho2Ga3Cu4Ni
data_[Ho2Ga3Cu4Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9190] _cell_length_b [3.9190] _cell_length_c [10.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ho2Ga3Cu4Ni] _chemical_formula_sum '[Ho2 Ga3 Cu4 Ni1]' _cell_volume [165.8384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.2385 1 Ga Ga1 2 0.0000 0.5000 0.6381 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.8611 1 Cu Cu4 1 0.0000 0.0000 0.5000 1 Cu Cu5 1 0.5000 0.5000 0.5000 1 Ni Ni6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm001428479
TiMoP2S
data_[Ti1Mo1P2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6086] _cell_length_b [4.6086] _cell_length_c [4.4918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiMoP2S] _chemical_formula_sum '[Ti1 Mo1 P2 S1]' _cell_volume [95.4011] _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 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001050781
ScVRh
data_[Sc4V4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9713] _cell_length_b [2.9713] _cell_length_c [23.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScVRh] _chemical_formula_sum '[Sc4 V4 Rh4]' _cell_volume [203.5029] _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 0.4319 1 V V1 4 0.0000 0.0000 0.2841 1 Rh Rh2 4 0.0000 0.0000 0.1503 1 ]
ALEX_PBE
agm002053324
CaZr2
data_[Ca6Zr12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3526] _cell_length_b [3.3526] _cell_length_c [49.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaZr2] _chemical_formula_sum '[Ca6 Zr12]' _cell_volume [486.5007] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.4465 1 Ca Ca1 3 0.0000 0.0000 0.7130 1 Zr Zr2 3 0.0000 0.0000 0.3213 1 Zr Zr3 3 0.0000 0.0000 0.5541 1 Zr Zr4 3 0.0000 0.0000 0.8380 1 Zr Zr5 3 0.0000 0.0000 0.9383 1 ]
OQMD
1544886
TbTmSb2
data_[Tb1Tm1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3650] _cell_length_b [4.3650] _cell_length_c [6.1734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbTmSb2] _chemical_formula_sum '[Tb1 Tm1 Sb2]' _cell_volume [117.6262] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 ]
JARVIS-DFT
JVASP-75826
GaAsAu
data_[Ga4As4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3101] _cell_length_b [6.3101] _cell_length_c [6.3101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaAsAu] _chemical_formula_sum '[Ga4 As4 Au4]' _cell_volume [251.2539] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004937990
Na2LiIrF6
data_[Na6Li3Ir3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6394] _cell_length_b [5.6394] _cell_length_c [13.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Na2LiIrF6] _chemical_formula_sum '[Na6 Li3 Ir3 F18]' _cell_volume [366.6136] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.2422 1 Li Li1 3 -0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 0.0000 0.5000 1 F F3 18 0.0033 0.5956 0.7525 1 ]
OQMD
366040
Na2PrAl
data_[Na8Pr4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3643] _cell_length_b [7.3643] _cell_length_c [7.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2PrAl] _chemical_formula_sum '[Na8 Pr4 Al4]' _cell_volume [399.3813] _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 Pr Pr1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005763552
Ag(Sn3Au)2
data_[Ag2Sn12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0466] _cell_length_b [4.5723] _cell_length_c [10.1413] _cell_angle_alpha [90.0000] _cell_angle_beta [126.0714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag(Sn3Au)2] _chemical_formula_sum '[Ag2 Sn12 Au4]' _cell_volume [451.4986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0607 0.0000 0.7146 1 Sn Sn2 4 0.1263 0.5000 0.9507 1 Sn Sn3 4 0.1618 0.5000 0.5383 1 Au Au4 4 0.1818 0.5000 0.2650 1 ]
OQMD
374424
CeSm2Tc
data_[Ce4Sm8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4658] _cell_length_b [7.4658] _cell_length_c [7.4658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeSm2Tc] _chemical_formula_sum '[Ce4 Sm8 Tc4]' _cell_volume [416.1330] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1759096
Sr2HoWO6
data_[Sr4Ho2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7884] _cell_length_b [5.8314] _cell_length_c [10.0122] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2HoWO6] _chemical_formula_sum '[Sr4 Ho2 W2 O12]' _cell_volume [276.6867] _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 0.2423 0.0340 0.2495 1 Ho Ho1 2 0.5000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1560 0.2281 0.9590 1 O O4 4 0.2328 0.7003 0.9617 1 O O5 4 0.3099 0.0178 0.7349 1 ]
ALEX_PBE
agm002976929
Zn2Fe2Te
data_[Zn4Fe4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5421] _cell_length_b [6.5421] _cell_length_c [3.7441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2Fe2Te] _chemical_formula_sum '[Zn4 Fe4 Te2]' _cell_volume [160.2456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1518 0.6518 0.5000 1 Fe Fe1 4 0.1300 0.3700 0.0000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001758462
RbHfP2Cl
data_[Rb1Hf1P2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9998] _cell_length_b [4.9998] _cell_length_c [5.4361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHfP2Cl] _chemical_formula_sum '[Rb1 Hf1 P2 Cl1]' _cell_volume [135.8898] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002760591
ScPdCl2
data_[Sc3Pd3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3713] _cell_length_b [3.3713] _cell_length_c [24.5026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScPdCl2] _chemical_formula_sum '[Sc3 Pd3 Cl6]' _cell_volume [241.1769] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0983 1 ]
ALEX_PBE
agm002338335
Sr2Ga3Os
data_[Sr4Ga6Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8749] _cell_length_b [5.8749] _cell_length_c [8.7873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sr2Ga3Os] _chemical_formula_sum '[Sr4 Ga6 Os2]' _cell_volume [262.6538] _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 0.3333 0.6667 0.4519 1 Ga Ga1 6 0.1522 0.3044 0.7500 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004085161
BaInCl2
data_[Ba2In2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3644] _cell_length_b [9.1383] _cell_length_c [4.2549] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaInCl2] _chemical_formula_sum '[Ba2 In2 Cl4]' _cell_volume [251.9809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.5000 1 ]
OQMD
398237
ZnBiTe2
data_[Zn4Bi4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5975] _cell_length_b [7.5975] _cell_length_c [7.5975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnBiTe2] _chemical_formula_sum '[Zn4 Bi4 Te8]' _cell_volume [438.5353] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004376126
MnCr2Ru
data_[Mn1Cr2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6436] _cell_length_b [3.5579] _cell_length_c [5.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnCr2Ru] _chemical_formula_sum '[Mn1 Cr2 Ru1]' _cell_volume [49.1020] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.4848 1 Cr Cr1 1 0.0000 0.0000 0.0025 1 Cr Cr2 1 0.5000 0.5000 0.2570 1 Ru Ru3 1 0.5000 0.5000 0.7557 1 ]
ALEX_SCAN
agm002352701
Ce4Tl5Ru2
data_[Ce4Tl5Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9285] _cell_length_b [3.5735] _cell_length_c [9.5472] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce4Tl5Ru2] _chemical_formula_sum '[Ce4 Tl5 Ru2]' _cell_volume [269.5464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.2938 0.5000 0.5629 1 Ce Ce1 2 0.3117 0.5000 0.1607 1 Tl Tl2 2 0.0343 0.0000 0.3355 1 Tl Tl3 2 0.3432 0.0000 0.8602 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 Ru Ru5 2 0.4071 0.0000 0.3549 1 ]
ALEX_PBE
agm006005637
Ac10TbSm4
data_[Ac20Tb2Sm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.1497] _cell_length_b [13.1497] _cell_length_c [8.3061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac10TbSm4] _chemical_formula_sum '[Ac20 Tb2 Sm8]' _cell_volume [1436.2355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.0997 0.8006 0.2492 1 Ac Ac1 4 0.0000 0.5000 0.2500 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Sm Sm3 8 0.1000 0.3000 0.5000 1 ]
ALEX_PBE
agm004927459
Cs2HoHF6
data_[Cs4Ho2H2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3682] _cell_length_b [7.3682] _cell_length_c [6.9982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2HoHF6] _chemical_formula_sum '[Cs4 Ho2 H2 F12]' _cell_volume [379.9337] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2048 0.2048 0.0000 1 F F4 4 0.0000 0.0000 0.3325 1 ]
OQMD
520327
VGa2Mo
data_[V4Ga8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2031] _cell_length_b [6.2031] _cell_length_c [6.2031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VGa2Mo] _chemical_formula_sum '[V4 Ga8 Mo4]' _cell_volume [238.6868] _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 Ga Ga1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001706819
CoHgI2O
data_[Co1Hg1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 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 [6.0064] _cell_length_b [6.0064] _cell_length_c [3.5698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoHgI2O] _chemical_formula_sum '[Co1 Hg1 I2 O1]' _cell_volume [128.7866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]