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alldb_clean

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8.78k
ALEX_PBE
agm001515548
K2RbCoSi
data_[K2Rb1Co1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5955] _cell_length_b [6.5955] _cell_length_c [4.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2RbCoSi] _chemical_formula_sum '[K2 Rb1 Co1 Si1]' _cell_volume [195.0618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.5000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002177431
TbNb2CuBrO7
data_[Tb1Nb2Cu1Br1O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9135] _cell_length_b [3.9135] _cell_length_c [11.6882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbNb2CuBrO7] _chemical_formula_sum '[Tb1 Nb2 Cu1 Br1 O7]' _cell_volume [179.0123] _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 Nb Nb1 2 0.5000 0.5000 0.1864 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 O O4 4 0.0000 0.5000 0.1460 1 O O5 2 0.5000 0.5000 0.3417 1 O O6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005752817
YTiBe17
data_[Y3Ti3Be51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.5406] _cell_length_b [7.5406] _cell_length_c [10.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YTiBe17] _chemical_formula_sum '[Y3 Ti3 Be51]' _cell_volume [541.2174] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.3393 1 Ti Ti1 3 0.0000 0.0000 0.6660 1 Be Be2 18 0.0483 0.3778 0.6669 1 Be Be3 9 0.0030 0.5015 0.4987 1 Be Be4 9 0.1687 0.3374 0.1764 1 Be Be5 9 0.1692 0.3385 0.4918 1 Be Be6 3 0.0000 0.0000 0.0931 1 Be Be7 3 0.0000 0.0000 0.8995 1 ]
ALEX_PBE
agm002334987
BaCu4Sn
data_[Ba4Cu16Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6401] _cell_length_b [7.6401] _cell_length_c [7.6401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCu4Sn] _chemical_formula_sum '[Ba4 Cu16 Sn4]' _cell_volume [445.9571] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1230 0.1230 0.3770 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001496426
MnNbHg2I
data_[Mn1Nb1Hg2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1154] _cell_length_b [5.1154] _cell_length_c [4.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNbHg2I] _chemical_formula_sum '[Mn1 Nb1 Hg2 I1]' _cell_volume [118.7284] _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 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004965681
Ac2CdTcO6
data_[Ac4Cd2Tc2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2063] _cell_length_b [5.8479] _cell_length_c [5.9864] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1289] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2CdTcO6] _chemical_formula_sum '[Ac4 Cd2 Tc2 O12]' _cell_volume [295.7671] _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 0.2473 0.5000 0.2311 1 Cd Cd1 2 0.0000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0639 0.2416 0.8326 1 O O4 4 0.2292 0.0000 0.3340 1 ]
ALEX_PBE
agm002508618
LiReIr3
data_[Li1Re1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0902] _cell_length_b [4.0902] _cell_length_c [4.0902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiReIr3] _chemical_formula_sum '[Li1 Re1 Ir3]' _cell_volume [68.4280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004805878
LiAc2PrHg4
data_[Li3Ac6Pr3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4704] _cell_length_b [5.4704] _cell_length_c [27.5158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAc2PrHg4] _chemical_formula_sum '[Li3 Ac6 Pr3 Hg12]' _cell_volume [713.1127] _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 [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ac Ac1 6 0.0000 0.0000 0.2450 1 Pr Pr2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.1257 1 Hg Hg4 6 0.0000 0.0000 0.3735 1 ]
ALEX_PBE
agm005533500
La4Bi3
data_[La12Bi9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5738] _cell_length_b [5.5738] _cell_length_c [28.2689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Bi3] _chemical_formula_sum '[La12 Bi9]' _cell_volume [760.5789] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1198 1 La La1 6 0.0000 0.0000 0.3703 1 Bi Bi2 6 0.0000 0.0000 0.2399 1 Bi Bi3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003700405
Ce(Y3Se4)2
data_[Ce3Y18Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.2723] _cell_length_b [11.2723] _cell_length_c [12.8011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(Y3Se4)2] _chemical_formula_sum '[Ce3 Y18 Se24]' _cell_volume [1408.6563] _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 Y Y1 18 0.0158 0.8216 0.3850 1 Se Se2 18 0.0203 0.6250 0.2562 1 Se Se3 6 0.0000 0.0000 0.2339 1 ]
ALEX_SCAN
agm002247105
ZnRhSe2
data_[Zn4Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3525] _cell_length_b [6.3525] _cell_length_c [6.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnRhSe2] _chemical_formula_sum '[Zn4 Rh4 Se8]' _cell_volume [256.3523] _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 0.5000 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001126345
Gd2AlCd
data_[Gd2Al1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6836] _cell_length_b [3.6836] _cell_length_c [7.5490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2AlCd] _chemical_formula_sum '[Gd2 Al1 Cd1]' _cell_volume [102.4307] _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 [ Gd Gd0 2 0.5000 0.5000 0.2392 1 Al Al1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002845622
LiTc2F
data_[Li4Tc8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8235] _cell_length_b [7.8235] _cell_length_c [3.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiTc2F] _chemical_formula_sum '[Li4 Tc8 F4]' _cell_volume [223.9083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tc Tc1 8 0.1665 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
OQMD
737996
YNb2Sb
data_[Y4Nb8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9630] _cell_length_b [6.9630] _cell_length_c [6.9630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YNb2Sb] _chemical_formula_sum '[Y4 Nb8 Sb4]' _cell_volume [337.5932] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Sb Sb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002151022
LuGa2
data_[Lu4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1494] _cell_length_b [12.9601] _cell_length_c [4.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LuGa2] _chemical_formula_sum '[Lu4 Ga8]' _cell_volume [225.8066] _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 [ Lu Lu0 4 0.0000 0.3473 0.0000 1 Ga Ga1 4 0.0000 0.1771 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005697297
NdCd11Pb
data_[Nd2Cd22Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4370] _cell_length_b [14.1181] _cell_length_c [7.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3850] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdCd11Pb] _chemical_formula_sum '[Nd2 Cd22 Pb2]' _cell_volume [633.7052] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0836 0.3919 0.2090 1 Cd Cd2 8 0.1896 0.8215 0.3481 1 Cd Cd3 4 0.2500 0.2500 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Pb Pb5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001757047
FeP2RuCl
data_[Fe1P2Ru1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2458] _cell_length_b [4.2458] _cell_length_c [4.6744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeP2RuCl] _chemical_formula_sum '[Fe1 P2 Ru1 Cl1]' _cell_volume [84.2663] _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 [ Fe Fe0 1 0.5000 0.5000 0.0000 1 P P1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-749347
Sb2Ru3
data_[Sb2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7935] _cell_length_b [2.7935] _cell_length_c [14.4966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2Ru3] _chemical_formula_sum '[Sb2 Ru3]' _cell_volume [113.1228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.0000 0.2709 1 Ru Ru1 2 0.5000 0.5000 0.3882 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005148544
HoP2RuRh5
data_[Ho1P2Ru1Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9356] _cell_length_b [3.9356] _cell_length_c [10.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoP2RuRh5] _chemical_formula_sum '[Ho1 P2 Ru1 Rh5]' _cell_volume [161.4601] _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 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.0000 0.2838 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.5000 0.1642 1 Rh Rh4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001589112
Cs2CaIN
data_[Cs2Ca1I1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6656] _cell_length_b [6.6656] _cell_length_c [4.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2CaIN] _chemical_formula_sum '[Cs2 Ca1 I1 N1]' _cell_volume [202.7733] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.0000 1 ]
OQMD
390213
CePr2Dy
data_[Ce4Pr8Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2587] _cell_length_b [8.2587] _cell_length_c [8.2587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CePr2Dy] _chemical_formula_sum '[Ce4 Pr8 Dy4]' _cell_volume [563.2882] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pr Pr1 8 0.2500 0.2500 0.2500 1 Dy Dy2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005179360
PmPrYCd
data_[Pm1Pr1Y1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7139] _cell_length_b [3.7139] _cell_length_c [9.0063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PmPrYCd] _chemical_formula_sum '[Pm1 Pr1 Y1 Cd1]' _cell_volume [124.2241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0750 1 Pm Pm1 1 0.5000 0.5000 0.7916 1 Y Y2 1 0.5000 0.5000 0.3544 1 Cd Cd3 1 0.0000 0.0000 0.5637 1 ]
ALEX_SCAN
agm002477858
Rb3FeSb
data_[Rb3Fe1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.9198] _cell_length_b [6.9198] _cell_length_c [6.9198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3FeSb] _chemical_formula_sum '[Rb3 Fe1 Sb1]' _cell_volume [331.3390] _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 3 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
385314
La2URh
data_[La8U4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 U 1.3800 1.7500 0.9913 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3427] _cell_length_b [7.3427] _cell_length_c [7.3427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2URh] _chemical_formula_sum '[La8 U4 Rh4]' _cell_volume [395.8877] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1016377
CsHfMg6
data_[Cs2Hf2Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6180] _cell_length_b [9.8315] _cell_length_c [9.8662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CsHfMg6] _chemical_formula_sum '[Cs2 Hf2 Mg12]' _cell_volume [447.9431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.0000 0.8717 1 Hf Hf1 2 0.5000 0.0000 0.3751 1 Mg Mg2 4 0.0000 0.2127 0.3772 1 Mg Mg3 4 0.5000 0.2461 0.1254 1 Mg Mg4 2 0.0000 0.0000 0.1631 1 Mg Mg5 2 0.0000 0.0000 0.5857 1 ]
ALEX_PBE
agm003154975
NdZrPt
data_[Nd2Zr2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4954] _cell_length_b [3.4954] _cell_length_c [11.8323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdZrPt] _chemical_formula_sum '[Nd2 Zr2 Pt2]' _cell_volume [144.5669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0075 1 Zr Zr1 2 0.0000 0.0000 0.2996 1 Pt Pt2 2 0.0000 0.0000 0.6929 1 ]
ALEX_PBE
agm005466721
PbW2
data_[Pb2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8031] _cell_length_b [4.8031] _cell_length_c [5.5568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PbW2] _chemical_formula_sum '[Pb2 W4]' _cell_volume [111.0210] _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 [ Pb Pb0 2 0.3333 0.6667 0.7500 1 W W1 2 0.0000 0.0000 0.0000 1 W W2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm006077351
Pm12Dy5Er
data_[Pm24Dy10Er2] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [11.1636] _cell_length_b [18.0096] _cell_length_c [5.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm12Dy5Er] _chemical_formula_sum '[Pm24 Dy10 Er2]' _cell_volume [1203.2377] _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 8 0.1626 0.3343 0.5000 1 Pm Pm1 8 0.1628 0.1651 0.0000 1 Pm Pm2 4 0.1602 0.5000 0.0000 1 Pm Pm3 4 0.1605 0.0000 0.5000 1 Dy Dy4 4 0.0000 0.1678 0.5000 1 Dy Dy5 4 0.0000 0.3316 0.0000 1 Dy Dy6 2 0.0000 0.5000 0.5000 1 Er Er7 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003537780
Ac2CdCu9
data_[Ac6Cd3Cu27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2522] _cell_length_b [5.2522] _cell_length_c [26.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2CdCu9] _chemical_formula_sum '[Ac6 Cd3 Cu27]' _cell_volume [622.0544] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1334 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 Cu Cu2 18 0.0020 0.5010 0.0763 1 Cu Cu3 6 0.0000 0.0000 0.3325 1 Cu Cu4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm004409164
Be2CrCo
data_[Be4Cr2Co2] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7695] _cell_length_b [6.8855] _cell_length_c [2.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Be2CrCo] _chemical_formula_sum '[Be4 Cr2 Co2]' _cell_volume [75.7517] _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 0.2500 0.2500 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005614947
Y3Ni7Pd2
data_[Y9Ni21Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0506] _cell_length_b [5.0506] _cell_length_c [25.1276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y3Ni7Pd2] _chemical_formula_sum '[Y9 Ni21 Pd6]' _cell_volume [555.0894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1395 1 Y Y1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0009 0.5005 0.9133 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Pd Pd4 6 0.0000 0.0000 0.3329 1 ]
OQMD
1671169
Er3In3CuAgRh
data_[Er3In3Cu1Ag1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [7.6841] _cell_length_b [7.6841] _cell_length_c [3.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [Er3In3CuAgRh] _chemical_formula_sum '[Er3 In3 Cu1 Ag1 Rh1]' _cell_volume [194.9481] _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 [ Er Er0 3 0.0871 0.7290 0.5000 1 In In1 3 0.4124 0.0817 0.0000 1 Cu Cu2 1 0.6667 0.3333 0.5000 1 Ag Ag3 1 0.0000 0.0000 0.0000 1 Rh Rh4 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001016576
KHF
data_[K4H4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2783] _cell_length_b [3.7409] _cell_length_c [3.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KHF] _chemical_formula_sum '[K4 H4 F4]' _cell_volume [215.4987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1604 0.0000 0.2510 1 H H1 4 0.0211 0.5000 0.5537 1 F F2 4 0.1645 0.5000 0.7536 1 ]
QE_TB
JQE-133829
BaNCl2
data_[Ba1N1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8189] _cell_length_b [3.8189] _cell_length_c [5.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaNCl2] _chemical_formula_sum '[Ba1 N1 Cl2]' _cell_volume [80.2361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5978 1 N N1 1 0.0000 0.0000 0.9378 1 Cl Cl2 1 0.0000 0.0000 0.4028 1 Cl Cl3 1 0.5000 0.5000 0.0715 1 ]
ALEX_PBE
agm005100055
Ba6SrPdRh
data_[Ba6Sr1Pd1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [8.0175] _cell_length_b [8.0175] _cell_length_c [9.6854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [Ba6SrPdRh] _chemical_formula_sum '[Ba6 Sr1 Pd1 Rh1]' _cell_volume [539.1774] _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 6 0.3421 0.0295 0.3192 1 Sr Sr1 1 0.3333 0.6667 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm005423209
WSeCl4
data_[W4Se4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9854] _cell_length_b [7.9854] _cell_length_c [7.9854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [WSeCl4] _chemical_formula_sum '[W4 Se4 Cl16]' _cell_volume [509.2003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ W W0 4 0.0000 0.0000 0.0000 1 Se Se1 4 0.2500 0.2500 0.2500 1 Cl Cl2 16 0.1259 0.1259 0.6259 1 ]
ALEX_SCAN
agm003172266
BaLi2Tl
data_[Ba3Li6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8883] _cell_length_b [4.8883] _cell_length_c [17.5958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaLi2Tl] _chemical_formula_sum '[Ba3 Li6 Tl3]' _cell_volume [364.1335] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.2438 1 Li Li1 3 0.0000 0.0000 0.0561 1 Li Li2 3 0.0000 0.0000 0.7546 1 Tl Tl3 3 0.0000 0.0000 0.4449 1 ]
OQMD
1552531
LaY(BrO)2
data_[La1Y1Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9400] _cell_length_b [3.9400] _cell_length_c [8.3034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaY(BrO)2] _chemical_formula_sum '[La1 Y1 Br2 O2]' _cell_volume [128.8970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.8529 1 Y Y1 1 0.5000 0.5000 0.1401 1 Br Br2 1 0.0000 0.0000 0.3374 1 Br Br3 1 0.5000 0.5000 0.6549 1 O O4 2 0.0000 0.5000 0.0073 1 ]
ALEX_PBE
agm003655946
Tb5ScSi4
data_[Tb10Sc2Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1278] _cell_length_b [4.8398] _cell_length_c [6.7262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5ScSi4] _chemical_formula_sum '[Tb10 Sc2 Si8]' _cell_volume [492.4501] _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 0.1639 0.0000 0.5011 1 Tb Tb1 4 0.1653 0.0000 0.0069 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Si Si4 4 0.0075 0.0000 0.7661 1 Si Si5 4 0.1749 0.5000 0.2496 1 ]
ALEX_PBE
agm001699388
FeRhOF2
data_[Fe1Rh1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9674] _cell_length_b [3.9674] _cell_length_c [3.9532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeRhOF2] _chemical_formula_sum '[Fe1 Rh1 O1 F2]' _cell_volume [62.2246] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004725813
DyEr3(ThSe2)4
data_[Dy3Er9Th12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0238] _cell_length_b [8.0238] _cell_length_c [21.3634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyEr3(ThSe2)4] _chemical_formula_sum '[Dy3 Er9 Th12 Se24]' _cell_volume [1191.1474] _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 [ Dy Dy0 3 -0.0000 -0.0000 0.0000 1 Er Er1 9 0.0000 0.5000 0.0000 1 Th Th2 9 0.0000 0.5000 0.5000 1 Th Th3 3 -0.0000 -0.0000 0.5000 1 Se Se4 18 0.0017 0.5008 0.2562 1 Se Se5 6 0.0000 0.0000 0.2566 1 ]
ALEX_PBE
agm004373899
LaCu2Mo
data_[La1Cu2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9856] _cell_length_b [2.9856] _cell_length_c [7.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCu2Mo] _chemical_formula_sum '[La1 Cu2 Mo1]' _cell_volume [70.1436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.5000 0.5000 0.2940 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002216891
Cs2EuI6
data_[Cs8Eu4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Eu 1.2000 1.8500 1.1985 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6427] _cell_length_b [11.6427] _cell_length_c [11.6427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2EuI6] _chemical_formula_sum '[Cs8 Eu4 I24]' _cell_volume [1578.1873] _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 Eu Eu1 4 0.0000 0.0000 0.0000 1 I I2 24 0.0000 0.0000 0.2605 1 ]
OQMD
1118797
Ba2TiMo
data_[Ba8Ti4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6119] _cell_length_b [7.6119] _cell_length_c [7.6119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2TiMo] _chemical_formula_sum '[Ba8 Ti4 Mo4]' _cell_volume [441.0332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.2500 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005069096
RbNbMoO6
data_[Rb1Nb1Mo1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [5.3744] _cell_length_b [5.3744] _cell_length_c [6.3047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [RbNbMoO6] _chemical_formula_sum '[Rb1 Nb1 Mo1 O6]' _cell_volume [157.7082] _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 0.6667 0.3333 0.9955 1 Nb Nb1 1 0.3333 0.6667 0.5450 1 Mo Mo2 1 0.0000 0.0000 0.4607 1 O O3 3 0.0601 0.7414 0.6791 1 O O4 3 0.0646 0.3287 0.3206 1 ]
ALEX_PBE
agm005030715
BaPrMoN3
data_[Ba4Pr4Mo4N12] 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 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9085] _cell_length_b [4.0396] _cell_length_c [7.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaPrMoN3] _chemical_formula_sum '[Ba4 Pr4 Mo4 N12]' _cell_volume [416.4249] _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 0.1398 0.5000 0.0728 1 Pr Pr1 4 0.1577 0.5000 0.5718 1 Mo Mo2 4 0.0022 0.0000 0.6876 1 N N3 4 0.0046 0.5000 0.2970 1 N N4 4 0.1428 0.0000 0.7997 1 N N5 4 0.1558 0.0000 0.3554 1 ]
OQMD
537816
Nd2PaCd
data_[Nd8Pa4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6395] _cell_length_b [7.6395] _cell_length_c [7.6395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2PaCd] _chemical_formula_sum '[Nd8 Pa4 Cd4]' _cell_volume [445.8579] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002901766
Nb2VW
data_[Nb8V4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1818] _cell_length_b [7.1818] _cell_length_c [5.4857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nb2VW] _chemical_formula_sum '[Nb8 V4 W4]' _cell_volume [282.9420] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2434 0.7500 0.6250 1 V V1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001501984
Y2TlInGe
data_[Y2Tl1In1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4653] _cell_length_b [5.4653] _cell_length_c [5.1354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2TlInGe] _chemical_formula_sum '[Y2 Tl1 In1 Ge1]' _cell_volume [153.3906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 Ge Ge3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002332423
Zr3TeCl7
data_[Zr3Te1Cl7] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.0589] _cell_length_b [7.0589] _cell_length_c [6.7249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Zr3TeCl7] _chemical_formula_sum '[Zr3 Te1 Cl7]' _cell_volume [290.1938] _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 3 0.1597 0.3194 0.4947 1 Te Te1 1 0.0000 0.0000 0.7994 1 Cl Cl2 3 0.3353 0.1677 0.2690 1 Cl Cl3 3 0.5009 0.0019 0.7069 1 Cl Cl4 1 0.3333 0.6667 0.2588 1 ]
ALEX_PBE
agm004111110
NiAg2As
data_[Ni2Ag4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.0349] _cell_length_b [3.0106] _cell_length_c [5.9351] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8272] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NiAg2As] _chemical_formula_sum '[Ni2 Ag4 As2]' _cell_volume [139.9866] _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 [ Ni Ni0 2 0.2461 0.0000 0.6618 1 Ag Ag1 2 0.2498 0.5000 0.2672 1 Ag Ag2 2 0.4805 0.5000 0.9783 1 As As3 2 0.0235 0.5000 0.5927 1 ]
JARVIS-DFT
JVASP-66980
BeNbIn
data_[Be2Nb2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0121] _cell_length_b [3.0121] _cell_length_c [10.8926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeNbIn] _chemical_formula_sum '[Be2 Nb2 In2]' _cell_volume [98.8270] _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 2 0.0000 0.0000 0.0065 1 Nb Nb1 2 0.0000 0.0000 0.6455 1 In In2 2 0.0000 0.0000 0.3480 1 ]
ALEX_PBE
agm005145892
La2TbPdO5
data_[La4Tb2Pd2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6984] _cell_length_b [6.6984] _cell_length_c [5.9261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2TbPdO5] _chemical_formula_sum '[La4 Tb2 Pd2 O10]' _cell_volume [265.9007] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1628 0.3372 0.5000 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1725 0.6725 0.2299 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002445226
CuOsCl3
data_[Cu1Os1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5956] _cell_length_b [4.5956] _cell_length_c [4.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuOsCl3] _chemical_formula_sum '[Cu1 Os1 Cl3]' _cell_volume [97.0600] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003575807
Ce3BeS6
data_[Ce12Be4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.8520] _cell_length_b [13.3934] _cell_length_c [6.4306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ce3BeS6] _chemical_formula_sum '[Ce12 Be4 S24]' _cell_volume [934.6484] _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 8 0.1798 0.1041 0.4796 1 Ce Ce1 4 0.0000 0.3896 0.4036 1 Be Be2 4 0.0000 0.1962 0.0315 1 S S3 8 0.1565 0.2606 0.1781 1 S S4 8 0.1607 0.4775 0.6931 1 S S5 4 0.0000 0.0462 0.1531 1 S S6 4 0.0000 0.2173 0.6958 1 ]
ALEX_PBE
agm005043744
TbGaSiRh3
data_[Tb4Ga4Si4Rh12] 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 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6165] _cell_length_b [14.8696] _cell_length_c [5.6541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbGaSiRh3] _chemical_formula_sum '[Tb4 Ga4 Si4 Rh12]' _cell_volume [472.1991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2951 0.2500 1 Ga Ga1 4 0.0000 0.3984 0.7500 1 Si Si2 4 0.0000 0.0793 0.7500 1 Rh Rh3 8 0.2456 0.5000 0.0000 1 Rh Rh4 4 0.0000 0.2347 0.7500 1 ]
ALEX_PBE
agm001245070
KPm2Sb
data_[K1Pm2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1218] _cell_length_b [5.1218] _cell_length_c [4.7879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KPm2Sb] _chemical_formula_sum '[K1 Pm2 Sb1]' _cell_volume [125.5999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003676020
Dy6Y5Th
data_[Dy12Y10Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1692] _cell_length_b [10.6777] _cell_length_c [11.8131] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6Y5Th] _chemical_formula_sum '[Dy12 Y10 Th2]' _cell_volume [766.3163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2482 0.1647 0.2494 1 Y Y1 4 0.0000 0.1673 0.5000 1 Y Y2 4 0.0000 0.3333 0.0000 1 Dy Dy3 4 0.2459 0.0000 0.7508 1 Y Y4 2 0.0000 0.5000 0.5000 1 Th Th5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005656349
ZrTiGa
data_[Zr2Ti2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6502] _cell_length_b [4.6502] _cell_length_c [5.8196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrTiGa] _chemical_formula_sum '[Zr2 Ti2 Ga2]' _cell_volume [108.9839] _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 0.0000 1 Ti Ti1 2 0.3333 0.6667 0.2500 1 Ga Ga2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm003525219
Hf8InC2
data_[Hf16In2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9994] _cell_length_b [5.7079] _cell_length_c [14.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Hf8InC2] _chemical_formula_sum '[Hf16 In2 C4]' _cell_volume [413.1432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.2633 0.6033 1 Hf Hf1 4 0.0000 0.0000 0.2238 1 Hf Hf2 4 0.0000 0.5000 0.1151 1 In In3 2 0.0000 0.0000 0.0000 1 C C4 4 0.0000 0.5000 0.2686 1 ]
ALEX_PBE
agm005598565
Ac3(Pt2Au)2
data_[Ac6Pt8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6525] _cell_length_b [4.6525] _cell_length_c [24.5450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Ac3(Pt2Au)2] _chemical_formula_sum '[Ac6 Pt8 Au4]' _cell_volume [460.1102] _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 1 0.3333 0.6667 0.0767 1 Ac Ac1 1 0.3333 0.6667 0.2566 1 Ac Ac2 1 0.3333 0.6667 0.4173 1 Ac Ac3 1 0.3333 0.6667 0.5856 1 Ac Ac4 1 0.3333 0.6667 0.7479 1 Ac Ac5 1 0.3333 0.6667 0.9161 1 Pt Pt6 1 0.0000 0.0000 0.3344 1 Pt Pt7 1 0.0000 0.0000 0.6666 1 Pt Pt8 1 0.0000 0.0000 0.9983 1 Pt Pt9 1 0.6667 0.3333 0.0000 1 Pt Pt10 1 0.6667 0.3333 0.3340 1 Pt Pt11 1 0.6667 0.3333 0.4992 1 Pt Pt12 1 0.6667 0.3333 0.6667 1 Pt Pt13 1 0.6667 0.3333 0.8332 1 Au Au14 1 0.0000 0.0000 0.1740 1 Au Au15 1 0.0000 0.0000 0.5025 1 Au Au16 1 0.0000 0.0000 0.8317 1 Au Au17 1 0.6667 0.3333 0.1593 1 ]
ALEX_PBE
agm003644341
Ta5NiMo4
data_[Ta5Ni1Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2348] _cell_length_b [3.2348] _cell_length_c [15.7721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta5NiMo4] _chemical_formula_sum '[Ta5 Ni1 Mo4]' _cell_volume [165.0417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.5000 0.0947 1 Ta Ta1 2 0.5000 0.5000 0.2948 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Mo Mo4 2 0.0000 0.0000 0.1915 1 Mo Mo5 2 0.0000 0.0000 0.3977 1 ]
OQMD
862356
HfUPb
data_[Hf4U4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9023] _cell_length_b [6.9023] _cell_length_c [6.9023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfUPb] _chemical_formula_sum '[Hf4 U4 Pb4]' _cell_volume [328.8316] _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 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004216791
KTaFe
data_[K1Ta1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1685] _cell_length_b [5.1685] _cell_length_c [2.6556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KTaFe] _chemical_formula_sum '[K1 Ta1 Fe1]' _cell_volume [61.4358] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.3061 1 Ta Ta1 1 0.3333 0.6667 0.6305 1 Fe Fe2 1 0.0000 0.0000 0.0634 1 ]
ALEX_PBE
agm005038819
YUTcC3
data_[Y2U2Tc2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0406] _cell_length_b [3.5959] _cell_length_c [7.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YUTcC3] _chemical_formula_sum '[Y2 U2 Tc2 C6]' _cell_volume [195.8306] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3552 0.2500 0.3377 1 U U1 2 0.1299 0.7500 0.6680 1 Tc Tc2 2 0.3961 0.2500 0.9081 1 C C3 2 0.0853 0.7500 0.3788 1 C C4 2 0.3247 0.7500 0.9849 1 C C5 2 0.3600 0.2500 0.6497 1 ]
ALEX_PBE
agm004746336
PmH2IO2
data_[Pm2H4I2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5415] _cell_length_b [4.2022] _cell_length_c [7.9398] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1807] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmH2IO2] _chemical_formula_sum '[Pm2 H4 I2 O4]' _cell_volume [227.7068] _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 0.2969 0.7500 0.4400 1 H H1 4 0.2101 0.5648 0.0336 1 I I2 2 0.2086 0.2500 0.7402 1 O O3 2 0.1919 0.7500 0.0999 1 O O4 2 0.3800 0.2500 0.3885 1 ]
ALEX_PBE
agm002389972
SrWF6
data_[Sr1W1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4450] _cell_length_b [5.6804] _cell_length_c [6.1886] _cell_angle_alpha [65.5247] _cell_angle_beta [65.6088] _cell_angle_gamma [62.1655] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrWF6] _chemical_formula_sum '[Sr1 W1 F6]' _cell_volume [148.2153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 W W1 1 0.0000 0.0000 0.0000 1 F F2 2 0.1021 0.3377 0.7677 1 F F3 2 0.2337 0.9047 0.2260 1 F F4 2 0.3398 0.7767 0.7795 1 ]
ALEX_PBE
agm006128631
LaEr5P6
data_[La2Er10P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9699] _cell_length_b [12.0684] _cell_length_c [6.9673] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5190] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaEr5P6] _chemical_formula_sum '[La2 Er10 P12]' _cell_volume [552.3758] _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 0.0000 0.0000 1 Er Er1 4 0.0000 0.1651 0.5000 1 Er Er2 4 0.0000 0.3328 0.0000 1 Er Er3 2 0.0000 0.5000 0.5000 1 P P4 8 0.2437 0.3290 0.7443 1 P P5 4 0.2428 0.5000 0.2547 1 ]
ALEX_PBE
agm005448643
CaMnIn4
data_[Ca4Mn4In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5360] _cell_length_b [8.5360] _cell_length_c [8.5360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaMnIn4] _chemical_formula_sum '[Ca4 Mn4 In16]' _cell_volume [621.9512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 In In2 16 0.1248 0.1248 0.6248 1 ]
OQMD
376687
ErBeSi2
data_[Er4Be4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5024] _cell_length_b [6.5024] _cell_length_c [6.5024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErBeSi2] _chemical_formula_sum '[Er4 Be4 Si8]' _cell_volume [274.9339] _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 Be Be1 4 0.0000 0.0000 0.5000 1 Si Si2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004633098
Tb3Sm(YEr3)2
data_[Tb6Sm2Y4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1364] _cell_length_b [10.6176] _cell_length_c [11.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Sm(YEr3)2] _chemical_formula_sum '[Tb6 Sm2 Y4 Er12]' _cell_volume [752.2522] _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 0.1668 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Y Y3 4 0.0000 0.3332 0.0000 1 Er Er4 8 0.2492 0.3335 0.7488 1 Er Er5 4 0.2488 0.0000 0.7490 1 ]
ALEX_PBE
agm001646004
Nb2InTcN
data_[Nb2In1Tc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2916] _cell_length_b [4.2916] _cell_length_c [4.1946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2InTcN] _chemical_formula_sum '[Nb2 In1 Tc1 N1]' _cell_volume [77.2546] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003674266
Tb5PrPb5
data_[Tb10Pr2Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7609] _cell_length_b [6.3319] _cell_length_c [7.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9387] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5PrPb5] _chemical_formula_sum '[Tb10 Pr2 Pb10]' _cell_volume [731.5651] _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 0.1552 0.5000 0.3409 1 Tb Tb1 4 0.1687 0.5000 0.8438 1 Tb Tb2 2 0.0000 0.0000 0.5000 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 Pb Pb4 4 0.1691 0.0000 0.3451 1 Pb Pb5 4 0.1702 0.0000 0.8114 1 Pb Pb6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002601906
TiSi3Au
data_[Ti1Si3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7720] _cell_length_b [4.7720] _cell_length_c [4.7720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiSi3Au] _chemical_formula_sum '[Ti1 Si3 Au1]' _cell_volume [108.6700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003562527
Sm4PtS3
data_[Sm4Pt1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7570] _cell_length_b [5.7570] _cell_length_c [5.7570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm4PtS3] _chemical_formula_sum '[Sm4 Pt1 S3]' _cell_volume [190.8093] _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 [ Sm Sm0 3 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 S S3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005726972
CsInI3
data_[Cs4In4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.9679] _cell_length_b [8.2969] _cell_length_c [7.5902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsInI3] _chemical_formula_sum '[Cs4 In4 I12]' _cell_volume [1005.5926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1514 0.2500 0.5836 1 In In1 4 0.0235 0.7500 0.9353 1 I I2 8 0.1372 0.0162 0.0738 1 I I3 4 0.0810 0.7500 0.5715 1 ]
ALEX_PBE
agm001581678
Li2CuBiC
data_[Li2Cu1Bi1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8983] _cell_length_b [4.8983] _cell_length_c [3.6080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2CuBiC] _chemical_formula_sum '[Li2 Cu1 Bi1 C1]' _cell_volume [86.5675] _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 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002832513
GaTcAu2
data_[Ga4Tc4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7967] _cell_length_b [3.7967] _cell_length_c [20.0096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaTcAu2] _chemical_formula_sum '[Ga4 Tc4 Au8]' _cell_volume [288.4421] _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 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2497 0.2500 0.6250 1 ]
ALEX_PBE
agm001475143
ZrNbAl2Sn
data_[Zr1Nb1Al2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0672] _cell_length_b [5.0672] _cell_length_c [5.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNbAl2Sn] _chemical_formula_sum '[Zr1 Nb1 Al2 Sn1]' _cell_volume [129.9200] _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 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004620796
Pm2Ho(ErSb2)3
data_[Pm4Ho2Er6Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1824] _cell_length_b [4.4037] _cell_length_c [8.8018] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1907] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Ho(ErSb2)3] _chemical_formula_sum '[Pm4 Ho2 Er6 Sb12]' _cell_volume [723.9050] _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 0.1659 0.0000 0.3326 1 Ho Ho1 2 0.0000 0.5000 0.0000 1 Er Er2 4 0.1677 0.0000 0.8338 1 Er Er3 2 0.0000 0.5000 0.5000 1 Sb Sb4 4 0.0028 0.0000 0.7508 1 Sb Sb5 4 0.1648 0.5000 0.5885 1 Sb Sb6 4 0.1664 0.5000 0.0767 1 ]
ALEX_SCAN
agm004024346
LiYRe
data_[Li1Y1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7410] _cell_length_b [4.7410] _cell_length_c [2.7514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiYRe] _chemical_formula_sum '[Li1 Y1 Re1]' _cell_volume [53.5586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.1309 1 Y Y1 1 0.6667 0.3333 0.6773 1 Re Re2 1 0.3333 0.6667 0.1918 1 ]
ALEX_PBE
agm001657660
NaTl2CuSn
data_[Na1Tl2Cu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3320] _cell_length_b [5.3320] _cell_length_c [5.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTl2CuSn] _chemical_formula_sum '[Na1 Tl2 Cu1 Sn1]' _cell_volume [146.2975] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002601725
GaSi3Hg
data_[Ga1Si3Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8210] _cell_length_b [4.8210] _cell_length_c [4.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaSi3Hg] _chemical_formula_sum '[Ga1 Si3 Hg1]' _cell_volume [112.0486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001413697
PmTcB
data_[Pm1Tc1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7685] _cell_length_b [3.7685] _cell_length_c [4.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PmTcB] _chemical_formula_sum '[Pm1 Tc1 B1]' _cell_volume [52.5275] _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 [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.6667 0.3333 0.0000 1 B B2 1 0.3333 0.6667 0.0000 1 ]
ALEX_SCAN
agm002632686
BaAlPb2
data_[Ba4Al4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8095] _cell_length_b [7.8095] _cell_length_c [7.8095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaAlPb2] _chemical_formula_sum '[Ba4 Al4 Pb8]' _cell_volume [476.2967] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
OQMD
862746
TbHfOs
data_[Tb4Hf4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4810] _cell_length_b [6.4810] _cell_length_c [6.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHfOs] _chemical_formula_sum '[Tb4 Hf4 Os4]' _cell_volume [272.2273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm003960479
TaBe2Fe
data_[Ta1Be2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1934] _cell_length_b [3.6998] _cell_length_c [3.8223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaBe2Fe] _chemical_formula_sum '[Ta1 Be2 Fe1]' _cell_volume [45.1594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.5000 0.0000 1 Be Be2 1 0.5000 0.0000 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004192788
KY2Pb
data_[K4Y8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1175] _cell_length_b [8.1175] _cell_length_c [8.1175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KY2Pb] _chemical_formula_sum '[K4 Y8 Pb4]' _cell_volume [534.8908] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002434621
RbRu3C
data_[Rb1Ru3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2631] _cell_length_b [4.2631] _cell_length_c [4.2631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbRu3C] _chemical_formula_sum '[Rb1 Ru3 C1]' _cell_volume [77.4801] _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 Ru Ru1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003991299
Mg2SbAs
data_[Mg2Sb1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3458] _cell_length_b [3.9527] _cell_length_c [6.8979] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4102] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mg2SbAs] _chemical_formula_sum '[Mg2 Sb1 As1]' _cell_volume [89.4202] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.4509 0.0000 0.7294 1 Sb Sb1 1 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.5000 0.5000 1 ]
OQMD
302370
RuPb3
data_[Ru2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4761] _cell_length_b [4.4761] _cell_length_c [9.3551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [RuPb3] _chemical_formula_sum '[Ru2 Pb6]' _cell_volume [187.4376] _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 [ Ru Ru0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001268247
AcLuGa
data_[Ac1Lu1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9009] _cell_length_b [4.9009] _cell_length_c [4.4905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcLuGa] _chemical_formula_sum '[Ac1 Lu1 Ga1]' _cell_volume [93.4057] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.6667 0.3333 0.0000 1 Ga Ga2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001245825
LuPuZr2
data_[Lu1Pu1Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6487] _cell_length_b [4.6487] _cell_length_c [4.5919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuPuZr2] _chemical_formula_sum '[Lu1 Pu1 Zr2]' _cell_volume [99.2340] _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 [ Lu Lu0 1 0.0000 0.0000 0.5000 1 Pu Pu1 1 0.5000 0.5000 0.5000 1 Zr Zr2 2 0.0000 0.5000 0.0000 1 ]
OQMD
813928
TaMnVPb
data_[Ta4Mn4V4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3965] _cell_length_b [6.3965] _cell_length_c [6.3965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaMnVPb] _chemical_formula_sum '[Ta4 Mn4 V4 Pb4]' _cell_volume [261.7200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002248860
Tm3Al3FeSi2
data_[Tm3Al3Fe1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7242] _cell_length_b [6.7242] _cell_length_c [4.0916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Al3FeSi2] _chemical_formula_sum '[Tm3 Al3 Fe1 Si2]' _cell_volume [160.2146] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.5905 0.0000 1 Al Al1 3 0.0000 0.2297 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Si Si3 2 0.3333 0.6667 0.5000 1 ]
OQMD
1143308
HfReRh2
data_[Hf4Re4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3150] _cell_length_b [6.3150] _cell_length_c [6.3150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfReRh2] _chemical_formula_sum '[Hf4 Re4 Rh8]' _cell_volume [251.8422] _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 Re Re1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003725583
TbSc3Te
data_[Tb4Sc12Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0313] _cell_length_b [3.7377] _cell_length_c [13.6867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbSc3Te] _chemical_formula_sum '[Tb4 Sc12 Te4]' _cell_volume [513.1672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1614 0.2500 0.5200 1 Sc Sc1 4 0.0837 0.2500 0.9219 1 Sc Sc2 4 0.1055 0.7500 0.7310 1 Sc Sc3 4 0.1464 0.7500 0.3120 1 Te Te4 4 0.1326 0.2500 0.1372 1 ]
ALEX_PBE
agm005493282
HgOs3
data_[Hg2Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.0529] _cell_length_b [5.0529] _cell_length_c [5.0529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [HgOs3] _chemical_formula_sum '[Hg2 Os6]' _cell_volume [129.0075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Os Os1 6 0.0000 0.2500 0.5000 1 ]
OQMD
1558996
Mn2V3Au
data_[Mn2V3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8778] _cell_length_b [2.8778] _cell_length_c [9.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mn2V3Au] _chemical_formula_sum '[Mn2 V3 Au1]' _cell_volume [78.2971] _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 0.5165 1 Mn Mn1 1 0.5000 0.5000 0.9615 1 V V2 1 0.0000 0.0000 0.8313 1 V V3 1 0.5000 0.5000 0.3652 1 V V4 1 0.5000 0.5000 0.6641 1 Au Au5 1 0.0000 0.0000 0.1614 1 ]
QE_TB
JQE-857360
ZrCo2
data_[Zr2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3340] _cell_length_b [5.6682] _cell_length_c [3.5388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrCo2] _chemical_formula_sum '[Zr2 Co4]' _cell_volume [86.9344] _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 0.5000 1 Co Co1 4 0.0000 0.3237 0.0000 1 ]