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alldb_clean

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8.78k
ALEX_PBE
agm001682948
YAsRuBr2
data_[Y1As1Ru1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0127] _cell_length_b [5.0127] _cell_length_c [4.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAsRuBr2] _chemical_formula_sum '[Y1 As1 Ru1 Br2]' _cell_volume [122.1818] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 As As1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005737475
Ba(Cd5Rh)2
data_[Ba4Cd40Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.8117] _cell_length_b [13.9669] _cell_length_c [14.5463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba(Cd5Rh)2] _chemical_formula_sum '[Ba4 Cd40 Rh8]' _cell_volume [1180.7458] _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 Cd Cd1 16 0.0000 0.1069 0.3814 1 Cd Cd2 16 0.0000 0.1619 0.1822 1 Cd Cd3 8 0.2500 0.2500 0.0000 1 Rh Rh4 8 0.2500 0.0000 0.2500 1 ]
ALEX_PBE
agm001203040
EuTmCu2
data_[Eu1Tm1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9916] _cell_length_b [4.9916] _cell_length_c [3.4665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuTmCu2] _chemical_formula_sum '[Eu1 Tm1 Cu2]' _cell_volume [86.3715] _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 [ Eu Eu0 1 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002844384
La2BiPb
data_[La8Bi4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7854] _cell_length_b [8.7854] _cell_length_c [7.2817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2BiPb] _chemical_formula_sum '[La8 Bi4 Pb4]' _cell_volume [562.0272] _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 0.2496 0.2500 0.1250 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004535973
Tb2MgAl3Au4
data_[Tb2Mg1Al3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3711] _cell_length_b [4.3711] _cell_length_c [10.7029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2MgAl3Au4] _chemical_formula_sum '[Tb2 Mg1 Al3 Au4]' _cell_volume [204.4960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7403 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.3710 1 Al Al3 1 0.5000 0.5000 0.0000 1 Au Au4 2 0.0000 0.5000 0.1406 1 Au Au5 1 0.0000 0.0000 0.5000 1 Au Au6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003331736
Ho3Co2P3
data_[Ho12Co8P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9464] _cell_length_b [10.2297] _cell_length_c [13.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3Co2P3] _chemical_formula_sum '[Ho12 Co8 P12]' _cell_volume [544.2806] _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 [ Ho Ho0 8 0.0000 0.4225 0.1069 1 Ho Ho1 4 0.0000 0.1380 0.2500 1 Co Co2 8 0.0000 0.2800 0.5976 1 P P3 8 0.0000 0.1392 0.0455 1 P P4 4 0.0000 0.1608 0.7500 1 ]
ALEX_PBE
agm003589519
Na(Sb3Pt)4
data_[Na2Sb24Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.6164] _cell_length_b [9.6164] _cell_length_c [9.6164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Na(Sb3Pt)4] _chemical_formula_sum '[Na2 Sb24 Pt8]' _cell_volume [889.2887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sb Sb1 24 0.0000 0.3425 0.8456 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002429580
Os3RuC
data_[Os3Ru1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 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 [4.0341] _cell_length_b [4.0341] _cell_length_c [4.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Os3RuC] _chemical_formula_sum '[Os3 Ru1 C1]' _cell_volume [65.6515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 3 0.0000 0.0000 0.5000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
OQMD
914361
NdZnSn
data_[Nd4Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7652] _cell_length_b [6.7652] _cell_length_c [6.7652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdZnSn] _chemical_formula_sum '[Nd4 Zn4 Sn4]' _cell_volume [309.6325] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002332186
Tm2TeCl2
data_[Tm6Te3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0018] _cell_length_b [4.0018] _cell_length_c [31.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2TeCl2] _chemical_formula_sum '[Tm6 Te3 Cl6]' _cell_volume [436.6188] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.8914 1 Te Te1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.2748 1 ]
ALEX_PBE
agm005994947
Th(IO4)2
data_[Th1I2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.5588] _cell_length_b [6.5588] _cell_length_c [5.8842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Th(IO4)2] _chemical_formula_sum '[Th1 I2 O8]' _cell_volume [219.2092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 I I1 2 0.3333 0.6667 0.2848 1 O O2 6 0.1681 0.3362 0.2182 1 O O3 2 0.3333 0.6667 0.5870 1 ]
ALEX_PBE
agm005148308
ErTiP2Rh5
data_[Er1Ti1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0331] _cell_length_b [4.0331] _cell_length_c [9.9218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErTiP2Rh5] _chemical_formula_sum '[Er1 Ti1 P2 Rh5]' _cell_volume [161.3903] _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 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.2751 1 Rh Rh3 4 0.0000 0.5000 0.1644 1 Rh Rh4 1 0.0000 0.0000 0.5000 1 ]
OQMD
1632387
DyTmTlC
data_[Dy2Tm2Tl2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5846] _cell_length_b [3.5846] _cell_length_c [16.1758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [DyTmTlC] _chemical_formula_sum '[Dy2 Tm2 Tl2 C2]' _cell_volume [179.9987] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.3309 1 Tm Tm1 2 0.6667 0.3333 0.1651 1 Tl Tl2 1 0.3333 0.6667 0.0000 1 Tl Tl3 1 0.6667 0.3333 0.5000 1 C C4 2 0.0000 0.0000 0.2476 1 ]
ALEX_PBE
agm004772951
RbNa(Tl2Au)2
data_[Rb1Na1Tl4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5822] _cell_length_b [4.5822] _cell_length_c [12.8116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNa(Tl2Au)2] _chemical_formula_sum '[Rb1 Na1 Tl4 Au2]' _cell_volume [269.0037] _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 0.0000 0.0000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.5000 0.2440 1 Au Au3 2 0.5000 0.5000 0.3960 1 ]
ALEX_PBE
agm001355862
ZnInNiAu
data_[Zn4In4Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3857] _cell_length_b [6.3857] _cell_length_c [6.3857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnInNiAu] _chemical_formula_sum '[Zn4 In4 Ni4 Au4]' _cell_volume [260.3957] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005774343
PaAsRu2
data_[Pa4As4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [3.9934] _cell_length_b [10.7519] _cell_length_c [6.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PaAsRu2] _chemical_formula_sum '[Pa4 As4 Ru8]' _cell_volume [286.7580] _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 [ Pa Pa0 4 0.0000 0.4320 0.7500 1 As As1 4 0.0000 0.2859 0.2500 1 Ru Ru2 8 0.0744 0.1302 0.9661 1 ]
ALEX_PBE
agm001245546
Pm2OsPb
data_[Pm2Os1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0530] _cell_length_b [5.0530] _cell_length_c [3.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2OsPb] _chemical_formula_sum '[Pm2 Os1 Pb1]' _cell_volume [100.5932] _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 2 0.0000 0.5000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002826508
RbSrF2
data_[Rb4Sr4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4242] _cell_length_b [6.4242] _cell_length_c [12.3093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbSrF2] _chemical_formula_sum '[Rb4 Sr4 F8]' _cell_volume [508.0025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 F F2 8 0.1407 0.2500 0.1250 1 ]
OQMD
1127467
TaTe2Mo
data_[Ta4Te8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9326] _cell_length_b [6.9326] _cell_length_c [6.9326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTe2Mo] _chemical_formula_sum '[Ta4 Te8 Mo4]' _cell_volume [333.1926] _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 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001381788
LiCePrOs
data_[Li4Ce4Pr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1230] _cell_length_b [7.1230] _cell_length_c [7.1230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCePrOs] _chemical_formula_sum '[Li4 Ce4 Pr4 Os4]' _cell_volume [361.4055] _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 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001835744
ScGaNi
data_[Sc2Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0921] _cell_length_b [3.0921] _cell_length_c [9.8743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ScGaNi] _chemical_formula_sum '[Sc2 Ga2 Ni2]' _cell_volume [94.4110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.6076 1 Ga Ga1 2 0.0000 0.0000 0.3080 1 Ni Ni2 2 0.0000 0.0000 0.9344 1 ]
ALEX_PBE
agm005076917
CdSbIrO6
data_[Cd2Sb2Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3181] _cell_length_b [5.3181] _cell_length_c [9.6804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CdSbIrO6] _chemical_formula_sum '[Cd2 Sb2 Ir2 O12]' _cell_volume [237.1050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.7500 1 Ir Ir2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0069 0.3677 0.1389 1 ]
ALEX_PBE
agm002596555
NbTe3Se
data_[Nb1Te3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3553] _cell_length_b [5.3553] _cell_length_c [5.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbTe3Se] _chemical_formula_sum '[Nb1 Te3 Se1]' _cell_volume [153.5869] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Te Te1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004334579
MgMnCu2
data_[Mg2Mn2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6113] _cell_length_b [2.7249] _cell_length_c [4.9666] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgMnCu2] _chemical_formula_sum '[Mg2 Mn2 Cu4]' _cell_volume [115.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.2454 0.0000 0.2265 1 ]
ALEX_PBE
agm005432212
SbMoAs4
data_[Sb4Mo4As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8448] _cell_length_b [7.8448] _cell_length_c [7.8448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbMoAs4] _chemical_formula_sum '[Sb4 Mo4 As16]' _cell_volume [482.7717] _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 [ Sb Sb0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 As As2 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE
agm004954182
CaPm2BiO6
data_[Ca3Pm6Bi3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.9896] _cell_length_b [5.9896] _cell_length_c [15.4765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CaPm2BiO6] _chemical_formula_sum '[Ca3 Pm6 Bi3 O18]' _cell_volume [480.8373] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.1938 1 Pm Pm1 3 0.0000 0.0000 0.4725 1 Pm Pm2 3 0.0000 0.0000 0.9729 1 Bi Bi3 3 0.0000 0.0000 0.6875 1 O O4 9 0.0450 0.3673 0.7504 1 O O5 9 0.0521 0.6698 0.2536 1 ]
ALEX_PBE
agm002706230
SrHfN2
data_[Sr4Hf4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9595] _cell_length_b [5.9595] _cell_length_c [5.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrHfN2] _chemical_formula_sum '[Sr4 Hf4 N8]' _cell_volume [211.6589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
OQMD
905104
GdDyMn
data_[Gd4Dy4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8666] _cell_length_b [6.8666] _cell_length_c [6.8666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdDyMn] _chemical_formula_sum '[Gd4 Dy4 Mn4]' _cell_volume [323.7684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002844797
LiHf2Al
data_[Li4Hf8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5356] _cell_length_b [7.5356] _cell_length_c [5.4561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiHf2Al] _chemical_formula_sum '[Li4 Hf8 Al4]' _cell_volume [309.8298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2382 0.2500 0.6250 1 Al Al2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003796110
Tc2SbMo
data_[Tc4Sb2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2492] _cell_length_b [4.3735] _cell_length_c [9.0787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tc2SbMo] _chemical_formula_sum '[Tc4 Sb2 Mo2]' _cell_volume [129.0146] _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 [ Tc Tc0 2 0.0000 0.0000 0.9916 1 Tc Tc1 2 0.0000 0.5000 0.7538 1 Sb Sb2 2 0.0000 0.5000 0.2515 1 Mo Mo3 2 0.0000 0.0000 0.5031 1 ]
ALEX_SCAN
agm002153665
Rb2TlInH6
data_[Rb8Tl4In4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6077] _cell_length_b [8.6077] _cell_length_c [8.6077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TlInH6] _chemical_formula_sum '[Rb8 Tl4 In4 H24]' _cell_volume [637.7686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 H H3 24 0.0000 0.0000 0.2723 1 ]
ALEX_PBE
agm001962923
PaTaNb2
data_[Pa3Ta3Nb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1984] _cell_length_b [3.1984] _cell_length_c [27.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaTaNb2] _chemical_formula_sum '[Pa3 Ta3 Nb6]' _cell_volume [244.9283] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Nb Nb2 6 0.0000 0.0000 0.2565 1 ]
ALEX_PBE
agm001844955
TbNdEu
data_[Tb2Nd2Eu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7035] _cell_length_b [3.7035] _cell_length_c [15.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbNdEu] _chemical_formula_sum '[Tb2 Nd2 Eu2]' _cell_volume [214.7546] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3266 1 Nd Nd1 2 0.0000 0.0000 0.6747 1 Eu Eu2 2 0.0000 0.0000 0.9986 1 ]
ALEX_SCAN
agm002332475
LaUCo2
data_[La3U3Co6] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1285] _cell_length_b [4.1285] _cell_length_c [15.9766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaUCo2] _chemical_formula_sum '[La3 U3 Co6]' _cell_volume [235.8330] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 U U1 3 0.0000 0.0000 0.0000 1 Co Co2 6 0.0000 0.0000 0.2986 1 ]
ALEX_PBE
agm004877850
BaDy(SO4)2
data_[Ba1Dy1S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2225] _cell_length_b [5.2225] _cell_length_c [8.3048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaDy(SO4)2] _chemical_formula_sum '[Ba1 Dy1 S2 O8]' _cell_volume [196.1636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 S S2 2 0.3333 0.6667 0.7648 1 O O3 6 0.1774 0.3548 0.7077 1 O O4 2 0.3333 0.6667 0.9440 1 ]
ALEX_PBE
agm004241220
CaCoAg
data_[Ca1Co1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2354] _cell_length_b [3.2354] _cell_length_c [6.6859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CaCoAg] _chemical_formula_sum '[Ca1 Co1 Ag1]' _cell_volume [60.6103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.3543 1 Co Co1 1 0.6667 0.3333 0.6775 1 Ag Ag2 1 0.3333 0.6667 0.9682 1 ]
ALEX_SCAN
agm001489781
NaReBPd2
data_[Na1Re1B1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0786] _cell_length_b [4.0786] _cell_length_c [4.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaReBPd2] _chemical_formula_sum '[Na1 Re1 B1 Pd2]' _cell_volume [73.3816] _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 Re Re1 1 0.0000 0.0000 0.5000 1 B B2 1 0.5000 0.5000 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005006989
Ce2SbNO
data_[Ce8Sb4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4946] _cell_length_b [4.0219] _cell_length_c [8.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2SbNO] _chemical_formula_sum '[Ce8 Sb4 N4 O4]' _cell_volume [438.4511] _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 0.1271 0.5000 0.7799 1 Ce Ce1 4 0.1329 0.0000 0.4368 1 Sb Sb2 4 0.1481 0.5000 0.1470 1 N N3 4 0.1792 0.5000 0.5552 1 O O4 4 0.0560 0.0000 0.6745 1 ]
ALEX_PBE
agm003380578
Nd3(NiSn)4
data_[Nd6Ni8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2259] _cell_length_b [4.5197] _cell_length_c [25.4917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3(NiSn)4] _chemical_formula_sum '[Nd6 Ni8 Sn8]' _cell_volume [486.8870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3455 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0982 1 Ni Ni3 4 0.0000 0.5000 0.2475 1 Sn Sn4 4 0.0000 0.0000 0.1977 1 Sn Sn5 4 0.0000 0.5000 0.0563 1 ]
ALEX_PBE
agm002786964
AgIrPb2
data_[Ag4Ir4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8985] _cell_length_b [8.8985] _cell_length_c [5.5100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AgIrPb2] _chemical_formula_sum '[Ag4 Ir4 Pb8]' _cell_volume [436.3075] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.1491 0.2500 0.1250 1 ]
ALEX_PBE
agm003628483
BaBi2Au
data_[Ba8Bi16Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9437] _cell_length_b [19.2502] _cell_length_c [11.1638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaBi2Au] _chemical_formula_sum '[Ba8 Bi16 Au8]' _cell_volume [1062.4291] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3080 0.7500 1 Ba Ba1 4 0.0000 0.5000 0.0000 1 Bi Bi2 8 0.0000 0.3045 0.0855 1 Bi Bi3 4 0.0000 0.0539 0.2500 1 Bi Bi4 4 0.0000 0.1106 0.7500 1 Au Au5 8 0.0000 0.1468 0.0376 1 ]
OQMD
1390170
PrMoClO4
data_[Pr4Mo4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4663] _cell_length_b [7.4764] _cell_length_c [6.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0036] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrMoClO4] _chemical_formula_sum '[Pr4 Mo4 Cl4 O16]' _cell_volume [521.5845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2194 0.0000 0.1069 1 Mo Mo1 4 0.1371 0.5000 0.2699 1 Cl Cl2 4 0.0081 0.0000 0.7518 1 O O3 8 0.1975 0.3149 0.1545 1 O O4 4 0.0390 0.5000 0.7943 1 O O5 4 0.2053 0.5000 0.5320 1 ]
ALEX_PBE
agm003546468
Ca3CdHg3
data_[Ca6Cd2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2278] _cell_length_b [9.2278] _cell_length_c [5.3742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ca3CdHg3] _chemical_formula_sum '[Ca6 Cd2 Hg6]' _cell_volume [396.3230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0891 0.4354 0.7500 1 Cd Cd1 2 0.3333 0.6667 0.2500 1 Hg Hg2 6 0.0421 0.2379 0.2500 1 ]
OQMD
1351279
CuTe3RuPb
data_[Cu4Te12Ru4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9901] _cell_length_b [14.4301] _cell_length_c [10.1603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CuTe3RuPb] _chemical_formula_sum '[Cu4 Te12 Ru4 Pb4]' _cell_volume [585.0048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0391 0.2500 1 Te Te1 8 0.0000 0.1277 0.0296 1 Te Te2 4 0.0000 0.4248 0.2500 1 Ru Ru3 4 0.0000 0.5000 0.0000 1 Pb Pb4 4 0.0000 0.2655 0.7500 1 ]
ALEX_PBE
agm003328323
Ac3Y2In3
data_[Ac6Y4In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0206] _cell_length_b [5.7695] _cell_length_c [23.5461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac3Y2In3] _chemical_formula_sum '[Ac6 Y4 In6]' _cell_volume [546.2028] _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 0.0000 0.0000 0.1234 1 Ac Ac1 2 0.0000 0.5000 0.0000 1 Y Y2 4 0.0000 0.5000 0.2351 1 In In3 4 0.0000 0.0000 0.3710 1 In In4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003345362
Pm3Sm5Er2
data_[Pm12Sm20Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.4566] _cell_length_b [13.7107] _cell_length_c [11.0669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm3Sm5Er2] _chemical_formula_sum '[Pm12 Sm20 Er8]' _cell_volume [1434.8876] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2495 0.3740 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.2500 1 Sm Sm2 8 0.0000 0.2504 0.2500 1 Sm Sm3 8 0.0996 0.3779 0.0000 1 Sm Sm4 4 0.0000 0.5000 0.2500 1 Er Er5 8 0.0863 0.1260 0.5000 1 ]
OQMD
1223522
TbNb
data_[Tb4Nb4] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6751] _cell_length_b [6.6751] _cell_length_c [6.6751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNb] _chemical_formula_sum '[Tb4 Nb4]' _cell_volume [297.4203] _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 0.7500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001421262
NaMg2AgI
data_[Na1Mg2Ag1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7483] _cell_length_b [5.7483] _cell_length_c [5.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaMg2AgI] _chemical_formula_sum '[Na1 Mg2 Ag1 I1]' _cell_volume [180.7880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
OQMD
388770
Pr2SmIn
data_[Pr8Sm4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9063] _cell_length_b [7.9063] _cell_length_c [7.9063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2SmIn] _chemical_formula_sum '[Pr8 Sm4 In4]' _cell_volume [494.2180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 ]
OQMD
993457
TiTlBi
data_[Ti4Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9478] _cell_length_b [6.9478] _cell_length_c [6.9478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiTlBi] _chemical_formula_sum '[Ti4 Tl4 Bi4]' _cell_volume [335.3794] _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 [ Ti Ti0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005087182
MgZnNiF6
data_[Mg2Zn2Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1656] _cell_length_b [5.1656] _cell_length_c [8.8921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MgZnNiF6] _chemical_formula_sum '[Mg2 Zn2 Ni2 F12]' _cell_volume [205.4835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.2500 1 Zn Zn1 2 0.3333 0.6667 0.7500 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0078 0.3355 0.1286 1 ]
ALEX_PBE
agm004641049
Li2Dy(ScS2)3
data_[Li4Dy2Sc6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4269] _cell_length_b [11.1354] _cell_length_c [6.5562] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Dy(ScS2)3] _chemical_formula_sum '[Li4 Dy2 Sc6 S12]' _cell_volume [443.4125] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3325 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.1666 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2445 0.3302 0.7430 1 S S5 4 0.2465 0.5000 0.2580 1 ]
ALEX_SCAN
agm001715993
TeIrOsI2
data_[Te1Ir1Os1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2965] _cell_length_b [5.2965] _cell_length_c [5.0560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeIrOsI2] _chemical_formula_sum '[Te1 Ir1 Os1 I2]' _cell_volume [141.8376] _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 [ Te Te0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001268650
HoNpC
data_[Ho1Np1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3983] _cell_length_b [3.3983] _cell_length_c [6.2287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HoNpC] _chemical_formula_sum '[Ho1 Np1 C1]' _cell_volume [62.2964] _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 0.0000 0.0000 0.8985 1 Np Np1 1 0.3333 0.6667 0.4407 1 C C2 1 0.6667 0.3333 0.6609 1 ]
QE_TB
JQE-176900
BaSrTl
data_[Ba1Sr1Tl1] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.1793] _cell_length_b [5.1793] _cell_length_c [3.2141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaSrTl] _chemical_formula_sum '[Ba1 Sr1 Tl1]' _cell_volume [74.6671] _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 0.3333 0.6667 0.5000 1 Sr Sr1 1 0.6667 0.3333 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003902241
SrRhCl2
data_[Sr1Rh1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5881] _cell_length_b [3.5881] _cell_length_c [7.6511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrRhCl2] _chemical_formula_sum '[Sr1 Rh1 Cl2]' _cell_volume [98.5041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.7457 1 Rh Rh1 1 0.5000 0.5000 0.4336 1 Cl Cl2 1 0.0000 0.0000 0.3795 1 Cl Cl3 1 0.5000 0.5000 0.9413 1 ]
QE_TB
JQE-150360
BaInTe
data_[Ba1In1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaInTe] _chemical_formula_sum '[Ba1 In1 Te1]' _cell_volume [166.3180] _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 0.2600 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.2600 1 Te Te2 1 0.7400 0.0000 0.7400 1 ]
ALEX_PBE
agm006089007
Pm(Dy2Sc)4
data_[Pm3Dy24Sc12] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0913] _cell_length_b [7.0913] _cell_length_c [26.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm(Dy2Sc)4] _chemical_formula_sum '[Pm3 Dy24 Sc12]' _cell_volume [1160.4684] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Dy Dy1 18 0.0319 0.5160 0.7637 1 Dy Dy2 6 0.0000 0.0000 0.2182 1 Sc Sc3 9 0.0000 0.5000 0.0000 1 Sc Sc4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003761643
PmTm5Tl
data_[Pm2Tm10Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.8965] _cell_length_b [11.3750] _cell_length_c [6.2036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PmTm5Tl] _chemical_formula_sum '[Pm2 Tm10 Tl2]' _cell_volume [557.2252] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.1726 1 Tm Tm1 4 0.0000 0.2473 0.7747 1 Tm Tm2 4 0.1865 0.5000 0.6724 1 Tm Tm3 2 0.0000 0.0000 0.4657 1 Tl Tl4 2 0.0000 0.0000 0.9366 1 ]
ALEX_PBE
agm002567376
YCo3P
data_[Y1Co3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2400] _cell_length_b [4.2400] _cell_length_c [4.2400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YCo3P] _chemical_formula_sum '[Y1 Co3 P1]' _cell_volume [76.2258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
OQMD
758857
CeZn
data_[Ce6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7412] _cell_length_b [5.0424] _cell_length_c [8.2530] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeZn] _chemical_formula_sum '[Ce6 Zn6]' _cell_volume [305.5144] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.1713 0.2500 0.5170 1 Ce Ce1 2 0.1960 0.2500 0.0903 1 Ce Ce2 2 0.3016 0.7500 0.8479 1 Zn Zn3 2 0.0957 0.7500 0.2684 1 Zn Zn4 2 0.4331 0.7500 0.5393 1 Zn Zn5 2 0.4470 0.7500 0.2304 1 ]
ALEX_PBE
agm005654002
Dy5(Y2Th)2
data_[Dy5Y4Th2] 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 [P2/m] _cell_length_a [8.8068] _cell_length_b [3.4992] _cell_length_c [11.7462] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Dy5(Y2Th)2] _chemical_formula_sum '[Dy5 Y4 Th2]' _cell_volume [361.1046] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0747 0.0000 0.2877 1 Y Y1 2 0.1947 0.5000 0.5473 1 Dy Dy2 2 0.3000 0.0000 0.8356 1 Y Y3 2 0.3430 0.5000 0.1059 1 Dy Dy4 1 0.0000 0.0000 0.0000 1 Th Th5 2 0.4626 0.0000 0.3664 1 ]
ALEX_PBE
agm004490088
K2Na3(Cd2Hg)2
data_[K4Na6Cd8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2857] _cell_length_b [5.2857] _cell_length_c [27.6894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Na3(Cd2Hg)2] _chemical_formula_sum '[K4 Na6 Cd8 Hg4]' _cell_volume [773.6080] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3091 1 Na Na1 4 0.0000 0.0000 0.1608 1 Na Na2 2 0.0000 0.0000 0.0000 1 Cd Cd3 8 0.0000 0.5000 0.0952 1 Hg Hg4 4 0.0000 0.0000 0.4490 1 ]
ALEX_PBE
agm001386488
NaGdScTl
data_[Na4Gd4Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4761] _cell_length_b [7.4761] _cell_length_c [7.4761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaGdScTl] _chemical_formula_sum '[Na4 Gd4 Sc4 Tl4]' _cell_volume [417.8533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003363991
Li2Mg5Sn4
data_[Li4Mg10Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5013] _cell_length_b [6.9083] _cell_length_c [18.3410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2Mg5Sn4] _chemical_formula_sum '[Li4 Mg10 Sn8]' _cell_volume [570.3418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.4272 1 Mg Mg1 8 0.0000 0.2341 0.8404 1 Mg Mg2 2 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.0000 0.2177 0.0000 1 Sn Sn4 4 0.0000 0.5000 0.2784 1 ]
ALEX_PBE
agm004409795
TlInAg2
data_[Tl2In2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5364] _cell_length_b [3.2313] _cell_length_c [6.0175] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlInAg2] _chemical_formula_sum '[Tl2 In2 Ag4]' _cell_volume [181.6842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 In In1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2459 0.5000 0.7225 1 ]
ALEX_PBE
agm003482560
Pm6NdTm2
data_[Pm6Nd1Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.5735] _cell_length_b [7.5735] _cell_length_c [6.1406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pm6NdTm2] _chemical_formula_sum '[Pm6 Nd1 Tm2]' _cell_volume [305.0210] _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 6 0.1888 0.3775 0.7117 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Tm Tm2 2 0.3333 0.6667 0.2193 1 ]
ALEX_PBE
agm003731661
PaGeRu3
data_[Pa2Ge2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4918] _cell_length_b [6.4918] _cell_length_c [4.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PaGeRu3] _chemical_formula_sum '[Pa2 Ge2 Ru6]' _cell_volume [171.6934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.7500 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.1936 0.3872 0.2500 1 ]
ALEX_PBE
agm005679294
KCd2Bi
data_[K2Cd4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.8289] _cell_length_b [4.8289] _cell_length_c [11.7493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KCd2Bi] _chemical_formula_sum '[K2 Cd4 Bi2]' _cell_volume [273.9765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2422 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.9470 1 Bi Bi3 2 0.0000 0.5000 0.6611 1 ]
ALEX_PBE
agm006088545
Tb4Dy6Zr
data_[Tb8Dy12Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [8.7029] _cell_length_b [8.7029] _cell_length_c [8.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [Tb4Dy6Zr] _chemical_formula_sum '[Tb8 Dy12 Zr2]' _cell_volume [678.6541] _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 8 0.1458 0.3542 0.2500 1 Dy Dy1 8 0.1511 0.6552 0.0000 1 Dy Dy2 4 0.0000 0.0000 0.3245 1 Zr Zr3 2 0.0000 0.0000 0.0000 1 ]
OQMD
1439407
TaSbOs
data_[Ta3Sb3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6528] _cell_length_b [6.6528] _cell_length_c [4.2519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TaSbOs] _chemical_formula_sum '[Ta3 Sb3 Os3]' _cell_volume [162.9767] _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 [ Ta Ta0 3 0.0000 0.5718 0.5000 1 Sb Sb1 2 0.3333 0.6667 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Os Os3 3 0.0000 0.2461 0.0000 1 ]
ALEX_PBE
agm004741826
PmNd2DyHo2
data_[Pm2Nd4Dy2Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0103] _cell_length_b [5.6981] _cell_length_c [9.8828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmNd2DyHo2] _chemical_formula_sum '[Pm2 Nd4 Dy2 Ho4]' _cell_volume [394.7735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.2500 0.0000 0.3303 1 Dy Dy3 2 0.2500 0.5000 0.8359 1 Ho Ho4 2 0.2500 0.0000 0.6655 1 Ho Ho5 2 0.2500 0.5000 0.1675 1 ]
ALEX_PBE
agm001490843
SrSc2BO
data_[Sr1Sc2B1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2132] _cell_length_b [4.2132] _cell_length_c [6.2630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSc2BO] _chemical_formula_sum '[Sr1 Sc2 B1 O1]' _cell_volume [111.1765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004542511
Ba2Mg(SCl)2
data_[Ba4Mg2S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9874] _cell_length_b [4.9874] _cell_length_c [16.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Mg(SCl)2] _chemical_formula_sum '[Ba4 Mg2 S4 Cl4]' _cell_volume [400.0240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3762 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.5000 0.0000 1 Cl Cl3 4 0.0000 0.0000 0.1788 1 ]
ALEX_PBE
agm001331799
NdSmHoCd
data_[Nd4Sm4Ho4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8224] _cell_length_b [7.8224] _cell_length_c [7.8224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdSmHoCd] _chemical_formula_sum '[Nd4 Sm4 Ho4 Cd4]' _cell_volume [478.6494] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004330748
CuIr2Rh
data_[Cu2Ir4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7275] _cell_length_b [4.5648] _cell_length_c [9.1632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CuIr2Rh] _chemical_formula_sum '[Cu2 Ir4 Rh2]' _cell_volume [114.0852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.7480 1 Ir Ir1 2 0.0000 0.0000 0.2529 1 Ir Ir2 2 0.0000 0.5000 0.9950 1 Rh Rh3 2 0.0000 0.5000 0.5040 1 ]
ALEX_PBE
agm001440108
ScAlCo2Ag
data_[Sc1Al1Co2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2912] _cell_length_b [4.2912] _cell_length_c [4.9922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAlCo2Ag] _chemical_formula_sum '[Sc1 Al1 Co2 Ag1]' _cell_volume [91.9287] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001016381
AcPaRu
data_[Ac4Pa4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9182] _cell_length_b [3.9144] _cell_length_c [14.8824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcPaRu] _chemical_formula_sum '[Ac4 Pa4 Ru4]' _cell_volume [344.7711] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1643 0.7500 0.6752 1 Pa Pa1 4 0.1578 0.2500 0.9185 1 Ru Ru2 4 0.1908 0.2500 0.5128 1 ]
ALEX_PBE
agm002821290
RbCrIn2
data_[Rb4Cr4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.9842] _cell_length_b [5.9842] _cell_length_c [18.5249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbCrIn2] _chemical_formula_sum '[Rb4 Cr4 In8]' _cell_volume [663.3865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 In In2 8 0.0000 0.2500 0.6250 1 ]
ALEX_PBE
agm002417737
Zr3BeBi
data_[Zr3Be1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7771] _cell_length_b [4.7771] _cell_length_c [4.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3BeBi] _chemical_formula_sum '[Zr3 Be1 Bi1]' _cell_volume [109.0155] _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 0.0000 0.0000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005195148
PmPrHoZn
data_[Pm1Pr1Ho1Zn1] 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 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6311] _cell_length_b [3.6311] _cell_length_c [8.7883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PmPrHoZn] _chemical_formula_sum '[Pm1 Pr1 Ho1 Zn1]' _cell_volume [115.8729] _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 0.0789 1 Pm Pm1 1 0.5000 0.5000 0.7756 1 Ho Ho2 1 0.5000 0.5000 0.3703 1 Zn Zn3 1 0.0000 0.0000 0.5600 1 ]
OQMD
1507594
Lu3Sc3Bi2Os
data_[Lu3Sc3Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8778] _cell_length_b [7.8778] _cell_length_c [4.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Lu3Sc3Bi2Os] _chemical_formula_sum '[Lu3 Sc3 Bi2 Os1]' _cell_volume [224.5573] _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 3 0.0000 0.6197 0.0000 1 Sc Sc1 3 0.0000 0.2263 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004685956
CeY3Tm3Se8
data_[Ce3Y9Tm9Se24] 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 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1087] _cell_length_b [8.1087] _cell_length_c [19.8141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeY3Tm3Se8] _chemical_formula_sum '[Ce3 Y9 Tm9 Se24]' _cell_volume [1128.2555] _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 9 0.0000 0.5000 0.5000 1 Tm Tm2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0168 0.5084 0.2481 1 Se Se4 6 0.0000 0.0000 0.2520 1 ]
ALEX_PBE
agm003146417
KScSi
data_[K2Sc2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.7659] _cell_length_b [3.7663] _cell_length_c [12.9137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KScSi] _chemical_formula_sum '[K2 Sc2 Si2]' _cell_volume [183.1538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2377 0.2500 0.6620 1 Sc Sc1 2 0.2470 0.2500 0.9200 1 Si Si2 2 0.2551 0.2500 0.1361 1 ]
ALEX_PBE
agm005639283
Ac3(LaTl2)2
data_[Ac3La2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7242] _cell_length_b [5.7242] _cell_length_c [10.9928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3(LaTl2)2] _chemical_formula_sum '[Ac3 La2 Tl4]' _cell_volume [311.9380] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.2141 1 Ac Ac1 2 0.3333 0.6667 0.5811 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.3425 1 Tl Tl4 2 0.3333 0.6667 0.8976 1 ]
ALEX_PBE
agm001640599
SrMg2SiPt
data_[Sr1Mg2Si1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0764] _cell_length_b [5.0764] _cell_length_c [4.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg2SiPt] _chemical_formula_sum '[Sr1 Mg2 Si1 Pt1]' _cell_volume [121.7296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003051022
MgRh3C
data_[Mg8Rh24C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.2648] _cell_length_b [9.8913] _cell_length_c [5.5555] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MgRh3C] _chemical_formula_sum '[Mg8 Rh24 C8]' _cell_volume [546.1395] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2075 0.2500 1 Mg Mg1 4 0.0000 0.2877 0.7500 1 Rh Rh2 8 0.1143 0.0340 0.9857 1 Rh Rh3 8 0.1262 0.4559 0.4908 1 Rh Rh4 8 0.2497 0.2908 0.2389 1 C C5 8 0.2068 0.3907 0.8770 1 ]
ALEX_PBE
agm004176352
RhPb2W
data_[Rh1Pb2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3269] _cell_length_b [4.5175] _cell_length_c [5.4594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RhPb2W] _chemical_formula_sum '[Rh1 Pb2 W1]' _cell_volume [82.0508] _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 [ Rh Rh0 1 0.5000 0.0000 0.0000 1 Pb Pb1 1 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004162805
SiPW
data_[Si1P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3055] _cell_length_b [4.3055] _cell_length_c [2.7245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SiPW] _chemical_formula_sum '[Si1 P1 W1]' _cell_volume [43.7391] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.6667 0.3333 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 W W2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm002930476
Li2C2F
data_[Li4C4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.4625] _cell_length_b [2.4625] _cell_length_c [12.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2C2F] _chemical_formula_sum '[Li4 C4 F2]' _cell_volume [74.2314] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.4018 1 C C1 4 0.0000 0.5000 0.2500 1 F F2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003398354
Li(PmNd)2
data_[Li2Pm4Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4718] _cell_length_b [4.4718] _cell_length_c [17.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(PmNd)2] _chemical_formula_sum '[Li2 Pm4 Nd4]' _cell_volume [356.9794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Nd Nd2 4 0.0000 0.0000 0.4097 1 ]
ALEX_PBE
agm004151996
Mn3P
data_[Mn3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7378] _cell_length_b [2.7378] _cell_length_c [5.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn3P] _chemical_formula_sum '[Mn3 P1]' _cell_volume [43.2970] _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 2 0.5000 0.5000 0.2276 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006001571
Ca(Nd2Sm5)2
data_[Ca2Nd8Sm20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.8964] _cell_length_b [9.8964] _cell_length_c [11.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ca(Nd2Sm5)2] _chemical_formula_sum '[Ca2 Nd8 Sm20]' _cell_volume [1140.2896] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.0677 0.6826 0.5000 1 Sm Sm2 16 0.1187 0.7690 0.1614 1 Sm Sm3 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002368579
Sm3(Al2Sn)2
data_[Sm3Al4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4004] _cell_length_b [7.4004] _cell_length_c [4.3000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sm3(Al2Sn)2] _chemical_formula_sum '[Sm3 Al4 Sn2]' _cell_volume [203.9442] _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 0.6117 0.5000 1 Al Al1 3 0.0000 0.2384 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003677039
PrSm5Te6
data_[Pr2Sm10Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7179] _cell_length_b [13.4148] _cell_length_c [7.7095] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrSm5Te6] _chemical_formula_sum '[Pr2 Sm10 Te12]' _cell_volume [752.0119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.1614 0.5000 1 Sm Sm2 4 0.0000 0.3339 0.0000 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Te Te4 8 0.2461 0.3304 0.7462 1 Te Te5 4 0.2445 0.5000 0.2493 1 ]
ALEX_PBE
agm001934956
In2TeF
data_[In6Te3F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3146] _cell_length_b [5.3146] _cell_length_c [19.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In2TeF] _chemical_formula_sum '[In6 Te3 F3]' _cell_volume [466.7641] _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 [ In In0 6 0.0000 0.0000 0.1154 1 Te Te1 3 -0.0000 -0.0000 0.5000 1 F F2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003421326
Dy2ZnCu3
data_[Dy16Zn8Cu24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.0101] _cell_length_b [8.6936] _cell_length_c [14.8053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Dy2ZnCu3] _chemical_formula_sum '[Dy16 Zn8 Cu24]' _cell_volume [902.2801] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2462 0.0000 0.0000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Zn Zn2 8 0.0000 0.0000 0.3332 1 Cu Cu3 16 0.0000 0.2499 0.0835 1 Cu Cu4 8 0.0000 0.0000 0.1654 1 ]
ALEX_PBE
agm005682206
Nd5(IrO6)2
data_[Nd10Ir4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7584] _cell_length_b [6.1932] _cell_length_c [7.5153] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd5(IrO6)2] _chemical_formula_sum '[Nd10 Ir4 O24]' _cell_volume [567.7612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1951 0.5000 0.8359 1 Nd Nd1 4 0.1969 0.5000 0.3587 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.2468 0.0000 1 O O4 8 0.1523 0.2479 0.5752 1 O O5 8 0.1632 0.2654 0.0827 1 O O6 4 0.0003 0.0000 0.8328 1 O O7 4 0.0009 0.5000 0.8267 1 ]
MP
mp-1018033
AgRhO2
data_[Ag3Rh3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1184] _cell_length_b [3.1184] _cell_length_c [18.9994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AgRhO2] _chemical_formula_sum '[Ag3 Rh3 O6]' _cell_volume [160.0086] _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 [ Ag Ag0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.1130 1 ]
ALEX_PBE
agm005981730
LiCu2Ni5
data_[Li2Cu4Ni10] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.1215] _cell_length_b [10.0411] _cell_length_c [4.3248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [LiCu2Ni5] _chemical_formula_sum '[Li2 Cu4 Ni10]' _cell_volume [178.9809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.1582 1 Cu Cu1 4 0.0000 0.3730 0.6610 1 Ni Ni2 4 0.0000 0.1245 0.6715 1 Ni Ni3 4 0.0000 0.2438 0.1614 1 Ni Ni4 2 0.0000 0.0000 0.1810 1 ]