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alldb_clean

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8.78k
ALEX_PBE
agm006185431
Na4Mn
data_[Na4Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8902] _cell_length_b [5.8902] _cell_length_c [5.8902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na4Mn] _chemical_formula_sum '[Na4 Mn1]' _cell_volume [204.3553] _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 3 0.0000 0.0000 0.5000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003373219
Ba2(MgTl)5
data_[Ba2Mg5Tl5] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.9460] _cell_length_b [6.3795] _cell_length_c [11.5200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba2(MgTl)5] _chemical_formula_sum '[Ba2 Mg5 Tl5]' _cell_volume [363.4920] _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 Ba Ba1 1 0.0000 0.5000 0.5000 1 Mg Mg2 4 0.5000 0.2482 0.2513 1 Mg Mg3 1 0.5000 0.0000 0.5000 1 Tl Tl4 2 0.0000 0.0000 0.3355 1 Tl Tl5 2 0.0000 0.5000 0.1859 1 Tl Tl6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003202863
BaSbH
data_[Ba4Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5343] _cell_length_b [5.3800] _cell_length_c [6.4474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BaSbH] _chemical_formula_sum '[Ba4 Sb4 H4]' _cell_volume [330.7174] _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 2 0.1683 0.5000 0.0767 1 Ba Ba1 2 0.3293 0.0000 0.5800 1 Sb Sb2 2 0.0001 0.0000 0.3184 1 Sb Sb3 2 0.0012 0.0000 0.8522 1 H H4 2 0.1649 0.5000 0.6366 1 H H5 2 0.2462 0.5000 0.6723 1 ]
ALEX_PBE
agm005609575
SrCa3Sn2
data_[Sr2Ca6Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1306] _cell_length_b [9.6200] _cell_length_c [8.2000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SrCa3Sn2] _chemical_formula_sum '[Sr2 Ca6 Sn4]' _cell_volume [404.7223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.0654 0.0218 1 Ca Ca1 2 0.0000 0.1841 0.3473 1 Ca Ca2 2 0.0000 0.4310 0.9768 1 Ca Ca3 2 0.5000 0.3238 0.6527 1 Sn Sn4 2 0.0000 0.1432 0.7434 1 Sn Sn5 2 0.5000 0.3621 0.2580 1 ]
ALEX_PBE
agm003796724
Tl2CdCu
data_[Tl4Cd2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4545] _cell_length_b [4.4545] _cell_length_c [9.6689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Tl2CdCu] _chemical_formula_sum '[Tl4 Cd2 Cu2]' _cell_volume [191.8573] _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 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.7500 1 Cd Cd2 2 0.0000 0.5000 0.2500 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004805007
Li2AcLaTl4
data_[Li6Ac3La3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4310] _cell_length_b [5.4310] _cell_length_c [26.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2AcLaTl4] _chemical_formula_sum '[Li6 Ac3 La3 Tl12]' _cell_volume [682.9144] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2487 1 La La1 3 -0.0000 -0.0000 0.5000 1 Ac Ac2 3 0.0000 0.0000 0.0000 1 Tl Tl3 6 0.0000 0.0000 0.1271 1 Tl Tl4 6 0.0000 0.0000 0.3778 1 ]
OQMD
739464
Y2MgSn
data_[Y8Mg4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5414] _cell_length_b [7.5414] _cell_length_c [7.5414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2MgSn] _chemical_formula_sum '[Y8 Mg4 Sn4]' _cell_volume [428.8924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005865506
Tb4InPt
data_[Tb64In16Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.8058] _cell_length_b [13.8058] _cell_length_c [13.8058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tb4InPt] _chemical_formula_sum '[Tb64 In16 Pt16]' _cell_volume [2631.3817] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24 0.0000 0.0000 0.1874 1 Tb Tb1 24 0.0604 0.2500 0.2500 1 Tb Tb2 16 0.1014 0.1014 0.6014 1 In In3 16 0.1669 0.1669 0.8331 1 Pt Pt4 16 0.1067 0.1067 0.3933 1 ]
ALEX_PBE
agm005079870
LiPaVO6
data_[Li2Pa2V2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.7465] _cell_length_b [4.7465] _cell_length_c [9.8753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [LiPaVO6] _chemical_formula_sum '[Li2 Pa2 V2 O12]' _cell_volume [222.4813] _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 0.5093 1 Pa Pa1 2 0.0000 0.0000 0.1738 1 V V2 2 0.0000 0.0000 0.8525 1 O O3 4 0.1884 0.1884 0.9778 1 O O4 4 0.1954 0.1954 0.6768 1 O O5 4 0.2271 0.2271 0.3276 1 ]
ALEX_SCAN
agm002352572
Nd3Ru2Au
data_[Nd3Ru2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4523] _cell_length_b [3.4523] _cell_length_c [10.9858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd3Ru2Au] _chemical_formula_sum '[Nd3 Ru2 Au1]' _cell_volume [130.9313] _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 [ Nd Nd0 2 0.5000 0.5000 0.3164 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.1636 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002040565
La2BeTc
data_[La8Be4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5478] _cell_length_b [3.6140] _cell_length_c [7.7061] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2BeTc] _chemical_formula_sum '[La8 Be4 Tc4]' _cell_volume [367.5248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2094 0.5000 0.3070 1 La La1 2 0.0000 0.0000 0.0000 1 La La2 2 0.0000 0.0000 0.5000 1 Be Be3 4 0.2092 0.0000 0.9914 1 Tc Tc4 4 0.1328 0.5000 0.7983 1 ]
ALEX_PBE
agm004742294
Tb2PmDyHo2
data_[Tb4Pm2Dy2Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.5435] _cell_length_b [17.7719] _cell_length_c [3.3886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Tb2PmDyHo2] _chemical_formula_sum '[Tb4 Pm2 Dy2 Ho4]' _cell_volume [394.0586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2255 0.8147 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.0000 0.5000 0.0000 1 Ho Ho3 4 0.2231 0.6480 0.5000 1 ]
ALEX_PBE
agm003938606
ZrNiW
data_[Zr1Ni1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.8609] _cell_length_b [2.8609] _cell_length_c [6.9871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZrNiW] _chemical_formula_sum '[Zr1 Ni1 W1]' _cell_volume [49.5249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.6667 0.3333 0.6815 1 Ni Ni1 1 0.0000 0.0000 0.0152 1 W W2 1 0.3333 0.6667 0.3033 1 ]
ALEX_PBE
agm003058139
RbInCl3
data_[Rb4In4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7495] _cell_length_b [10.7915] _cell_length_c [7.5680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbInCl3] _chemical_formula_sum '[Rb4 In4 Cl12]' _cell_volume [632.8995] _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 0.0466 0.2500 0.4880 1 In In1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2133 0.5310 0.7119 1 Cl Cl3 4 0.0109 0.7500 0.0567 1 ]
ALEX_PBE
agm003322849
Y7(AlIn)2
data_[Y14Al4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8005] _cell_length_b [11.2187] _cell_length_c [7.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y7(AlIn)2] _chemical_formula_sum '[Y14 Al4 In4]' _cell_volume [667.5116] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2193 1 Y Y1 4 0.0000 0.5000 0.2527 1 Y Y2 2 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.2863 0.5000 1 In In4 4 0.1812 0.0000 0.0000 1 ]
OQMD
432970
Tl2HgO4
data_[Tl16Hg8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.6188] _cell_length_b [9.6188] _cell_length_c [9.6188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tl2HgO4] _chemical_formula_sum '[Tl16 Hg8 O32]' _cell_volume [889.9546] _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 [ Tl Tl0 16 0.1250 0.1250 0.1250 1 Hg Hg1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1130 0.3870 0.6130 1 ]
ALEX_PBE
agm004396112
KCuPb2
data_[K3Cu3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5169] _cell_length_b [4.5169] _cell_length_c [21.9473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KCuPb2] _chemical_formula_sum '[K3 Cu3 Pb6]' _cell_volume [387.7905] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Pb Pb2 6 0.0000 0.0000 0.2859 1 ]
ALEX_PBE
agm005153798
Sm5YErTm2
data_[Sm20Y4Er4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6038] _cell_length_b [20.0760] _cell_length_c [10.6820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sm5YErTm2] _chemical_formula_sum '[Sm20 Y4 Er4 Tm8]' _cell_volume [1201.7357] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0171 0.0199 1 Sm Sm1 4 0.0000 0.2815 0.3097 1 Sm Sm2 4 0.0000 0.2991 0.7078 1 Sm Sm3 4 0.0000 0.3882 0.0218 1 Sm Sm4 4 0.0000 0.4814 0.7417 1 Y Y5 4 0.0000 0.1996 0.0108 1 Er Er6 4 0.0000 0.4105 0.4604 1 Tm Tm7 4 0.0000 0.1106 0.7393 1 Tm Tm8 4 0.0000 0.1143 0.3126 1 ]
OQMD
1713649
Nd2FeTeO6
data_[Nd8Fe4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0890] _cell_length_b [8.0890] _cell_length_c [8.0890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2FeTeO6] _chemical_formula_sum '[Nd8 Fe4 Te4 O24]' _cell_volume [529.2826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2431 1 ]
ALEX_PBE
agm005675682
Li4In5Bi2
data_[Li8In10Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3116] _cell_length_b [4.5351] _cell_length_c [11.8484] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4In5Bi2] _chemical_formula_sum '[Li8 In10 Bi4]' _cell_volume [535.9491] _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 0.0418 0.0000 0.8298 1 Li Li1 4 0.1942 0.5000 0.2673 1 In In2 4 0.1415 0.0000 0.4470 1 In In3 4 0.2170 0.0000 0.0841 1 In In4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.0874 0.5000 0.6730 1 ]
ALEX_PBE
agm003963901
CuIr2Cl
data_[Cu4Ir8Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2186] _cell_length_b [6.2186] _cell_length_c [6.2186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuIr2Cl] _chemical_formula_sum '[Cu4 Ir8 Cl4]' _cell_volume [240.4773] _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 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005404984
BaCd6
data_[Ba2Cd12] 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 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [7.8811] _cell_length_b [7.8811] _cell_length_c [7.8811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [BaCd6] _chemical_formula_sum '[Ba2 Cd12]' _cell_volume [489.5085] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cd Cd1 12 0.0000 0.2500 0.5000 1 ]
MP
mp-984704
CaAgHg2
data_[Ca4Ag4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2267] _cell_length_b [7.2267] _cell_length_c [7.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaAgHg2] _chemical_formula_sum '[Ca4 Ag4 Hg8]' _cell_volume [377.4230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005111665
SrBiSe2
data_[Sr3Bi3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5516] _cell_length_b [4.5516] _cell_length_c [20.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrBiSe2] _chemical_formula_sum '[Sr3 Bi3 Se6]' _cell_volume [375.0230] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5015 1 Bi Bi1 3 0.0000 0.0000 0.3302 1 Se Se2 3 0.0000 0.0000 0.7427 1 Se Se3 3 0.0000 0.0000 0.9256 1 ]
ALEX_PBE
agm002026951
La2Te
data_[La8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4058] _cell_length_b [7.4058] _cell_length_c [7.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2Te] _chemical_formula_sum '[La8 Te4]' _cell_volume [396.0778] _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 0.1519 0.2500 0.1250 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004587501
Rb2Dy2NpTe6
data_[Rb4Dy4Np2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6955] _cell_length_b [13.3250] _cell_length_c [9.1676] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Dy2NpTe6] _chemical_formula_sum '[Rb4 Dy4 Np2 Te12]' _cell_volume [901.4074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1676 0.5000 1 Dy Dy1 4 0.0000 0.3325 0.0000 1 Np Np2 2 0.0000 0.0000 0.0000 1 Te Te3 8 0.2328 0.1644 0.1974 1 Te Te4 4 0.2346 0.5000 0.1961 1 ]
ALEX_PBE
agm002006161
Ba2EuIr
data_[Ba6Eu3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3687] _cell_length_b [4.3687] _cell_length_c [35.2544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2EuIr] _chemical_formula_sum '[Ba6 Eu3 Ir3]' _cell_volume [582.7008] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.1177 1 Eu Eu1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm005447069
LiLa4Al
data_[Li4La16Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0708] _cell_length_b [9.0708] _cell_length_c [9.0708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLa4Al] _chemical_formula_sum '[Li4 La16 Al4]' _cell_volume [746.3408] _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 La La1 16 0.1285 0.1285 0.6285 1 Al Al2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003548052
Ba(BiPt)3
data_[Ba6Bi18Pt18] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1260] _cell_length_b [8.1260] _cell_length_c [22.9106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba(BiPt)3] _chemical_formula_sum '[Ba6 Bi18 Pt18]' _cell_volume [1310.1511] _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 [ Ba Ba0 6 0.0000 0.0000 0.3332 1 Bi Bi1 18 0.0100 0.2998 0.1076 1 Pt Pt2 18 0.0131 0.3775 0.8964 1 ]
JARVIS-DFT
JVASP-135961
NaBeP
data_[Na2Be2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.5824] _cell_length_b [3.6611] _cell_length_c [11.1392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NaBeP] _chemical_formula_sum '[Na2 Be2 P2]' _cell_volume [105.3128] _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 0.0676 1 Be Be1 2 0.0000 0.0000 0.3701 1 P P2 2 0.0000 0.0000 0.7765 1 ]
ALEX_PBE
agm002630705
ZrRe3Pd
data_[Zr1Re3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6877] _cell_length_b [4.6877] _cell_length_c [4.6877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrRe3Pd] _chemical_formula_sum '[Zr1 Re3 Pd1]' _cell_volume [103.0092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Re Re1 3 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004198437
Ba2YIr
data_[Ba4Y2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6724] _cell_length_b [4.5073] _cell_length_c [18.7083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2YIr] _chemical_formula_sum '[Ba4 Y2 Ir2]' _cell_volume [309.6724] _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 0.5000 0.3497 1 Y Y1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001147405
AlTlBi2
data_[Al1Tl1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8959] _cell_length_b [3.8959] _cell_length_c [7.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTlBi2] _chemical_formula_sum '[Al1 Tl1 Bi2]' _cell_volume [116.7678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.2048 1 ]
ALEX_PBE
agm005477406
CaTlRe4
data_[Ca4Tl4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6024] _cell_length_b [7.6024] _cell_length_c [7.6024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTlRe4] _chemical_formula_sum '[Ca4 Tl4 Re16]' _cell_volume [439.3850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Re Re2 16 0.1249 0.3751 0.8751 1 ]
ALEX_PBE
agm004580327
Rb2Sc2TiS6
data_[Rb4Sc4Ti2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4278] _cell_length_b [11.0837] _cell_length_c [8.1333] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Sc2TiS6] _chemical_formula_sum '[Rb4 Sc4 Ti2 S12]' _cell_volume [557.5244] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1695 0.0000 1 Sc Sc1 4 0.0000 0.3329 0.5000 1 Ti Ti2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2219 0.1588 0.6787 1 S S4 4 0.2423 0.5000 0.6775 1 ]
ALEX_PBE
agm004611130
CsBa3(AcS3)2
data_[Cs2Ba6Ac4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5624] _cell_length_b [4.4994] _cell_length_c [9.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsBa3(AcS3)2] _chemical_formula_sum '[Cs2 Ba6 Ac4 S12]' _cell_volume [785.9811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Ba Ba1 4 0.1604 0.0000 0.8373 1 Ba Ba2 2 0.0000 0.5000 0.5000 1 Ac Ac3 4 0.1675 0.0000 0.3349 1 S S4 4 0.0135 0.0000 0.2769 1 S S5 4 0.1718 0.5000 0.5744 1 S S6 4 0.1773 0.5000 0.1105 1 ]
ALEX_PBE
agm005057808
La4TlInH
data_[La16Tl4In4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Cmcm] _cell_length_a [6.8192] _cell_length_b [17.8922] _cell_length_c [6.8336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La4TlInH] _chemical_formula_sum '[La16 Tl4 In4 H4]' _cell_volume [833.7796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.0000 1 La La1 4 0.0000 0.0677 0.2500 1 La La2 4 0.0000 0.4311 0.2500 1 Tl Tl3 4 0.0000 0.3867 0.7500 1 In In4 4 0.0000 0.1154 0.7500 1 H H5 4 0.0000 0.2066 0.2500 1 ]
ALEX_PBE
agm003308281
Sm3(SeN)2
data_[Sm6Se4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5437] _cell_length_b [7.3652] _cell_length_c [7.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2969] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sm3(SeN)2] _chemical_formula_sum '[Sm6 Se4 N4]' _cell_volume [315.6280] _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 [ Sm Sm0 4 0.1151 0.6104 0.2410 1 Sm Sm1 2 0.5000 0.0000 0.5000 1 Se Se2 4 0.3178 0.1554 0.0866 1 N N3 4 0.1546 0.6193 0.9341 1 ]
ALEX_PBE
agm002578943
Sn3RhW
data_[Sn3Rh1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0611] _cell_length_b [5.0611] _cell_length_c [5.0611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sn3RhW] _chemical_formula_sum '[Sn3 Rh1 W1]' _cell_volume [129.6361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 3 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006053358
Y3NpS6
data_[Y6Np2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.0756] _cell_length_b [3.9575] _cell_length_c [11.2749] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5777] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y3NpS6] _chemical_formula_sum '[Y6 Np2 S12]' _cell_volume [468.4389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0668 0.7500 0.6674 1 Y Y1 2 0.1809 0.2500 0.0027 1 Y Y2 2 0.3407 0.7500 0.4171 1 Np Np3 2 0.4527 0.7500 0.8101 1 S S4 2 0.0222 0.7500 0.8871 1 S S5 2 0.1022 0.7500 0.4360 1 S S6 2 0.2449 0.2500 0.7760 1 S S7 2 0.3088 0.2500 0.2504 1 S S8 2 0.3876 0.7500 0.0394 1 S S9 2 0.4181 0.2500 0.5998 1 ]
ALEX_PBE
agm004226449
Re2AgTe
data_[Re2Ag1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0014] _cell_length_b [3.0082] _cell_length_c [8.7870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Re2AgTe] _chemical_formula_sum '[Re2 Ag1 Te1]' _cell_volume [79.3367] _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 [ Re Re0 1 0.0000 0.5000 0.0344 1 Re Re1 1 0.5000 0.0000 0.2001 1 Ag Ag2 1 0.5000 0.0000 0.7942 1 Te Te3 1 0.0000 0.0000 0.4712 1 ]
ALEX_PBE
agm001169629
ErThAg4
data_[Er4Th4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0986] _cell_length_b [8.0986] _cell_length_c [8.0986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErThAg4] _chemical_formula_sum '[Er4 Th4 Ag16]' _cell_volume [531.1600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Ag Ag2 16 0.1248 0.1248 0.3752 1 ]
QE_TB
JQE-710883
Pt3N2
data_[Pt3N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8084] _cell_length_b [2.8084] _cell_length_c [14.6669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Pt3N2] _chemical_formula_sum '[Pt3 N2]' _cell_volume [100.1831] _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 [ Pt Pt0 2 0.3333 0.6667 0.3579 1 Pt Pt1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.0000 0.2912 1 ]
ALEX_SCAN
agm002978901
Zr2NbGa2
data_[Zr4Nb2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0700] _cell_length_b [7.0700] _cell_length_c [3.6653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2NbGa2] _chemical_formula_sum '[Zr4 Nb2 Ga4]' _cell_volume [183.2113] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1778 0.6778 0.5000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1248 0.3752 0.0000 1 ]
ALEX_PBE
agm001690639
AlNiSCl2
data_[Al1Ni1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5232] _cell_length_b [4.5232] _cell_length_c [4.7330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlNiSCl2] _chemical_formula_sum '[Al1 Ni1 S1 Cl2]' _cell_volume [96.8328] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004595992
Na3Pm(RhO3)2
data_[Na6Pm2Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4595] _cell_length_b [3.2987] _cell_length_c [6.6054] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5536] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Pm(RhO3)2] _chemical_formula_sum '[Na6 Pm2 Rh4 O12]' _cell_volume [300.3900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1687 0.0000 0.8175 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Rh Rh3 4 0.1683 0.0000 0.3362 1 O O4 4 0.0090 0.0000 0.2534 1 O O5 4 0.1700 0.5000 0.1292 1 O O6 4 0.1807 0.5000 0.5470 1 ]
MP
mp-1229111
Ag3Bi
data_[Ag3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2562] _cell_length_b [3.2562] _cell_length_c [9.6335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ag3Bi] _chemical_formula_sum '[Ag3 Bi1]' _cell_volume [88.4606] _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 [ Ag Ag0 2 0.3333 0.6667 0.2723 1 Ag Ag1 1 0.6667 0.3333 0.5000 1 Bi Bi2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004610342
Sm6As3S2Cl
data_[Sm12As6S4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9787] _cell_length_b [4.1399] _cell_length_c [8.2385] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4322] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6As3S2Cl] _chemical_formula_sum '[Sm12 As6 S4 Cl2]' _cell_volume [598.8078] _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 [ Sm Sm0 4 0.0031 0.0000 0.2673 1 Sm Sm1 4 0.1688 0.5000 0.5823 1 Sm Sm2 4 0.1750 0.5000 0.0920 1 As As3 4 0.1621 0.0000 0.8350 1 As As4 2 0.0000 0.5000 0.5000 1 S S5 4 0.1664 0.0000 0.3317 1 Cl Cl6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003646593
LiTb4Tl5
data_[Li1Tb4Tl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6041] _cell_length_b [3.6041] _cell_length_c [20.1736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTb4Tl5] _chemical_formula_sum '[Li1 Tb4 Tl5]' _cell_volume [262.0416] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.1847 1 Tb Tb2 2 0.0000 0.0000 0.3945 1 Tl Tl3 2 0.5000 0.5000 0.0808 1 Tl Tl4 2 0.5000 0.5000 0.2896 1 Tl Tl5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001328162
ScCdInHg
data_[Sc4Cd4In4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1179] _cell_length_b [7.1179] _cell_length_c [7.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCdInHg] _chemical_formula_sum '[Sc4 Cd4 In4 Hg4]' _cell_volume [360.6236] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003608403
ScPtAu
data_[Sc2Pt2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7330] _cell_length_b [4.7330] _cell_length_c [5.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScPtAu] _chemical_formula_sum '[Sc2 Pt2 Au2]' _cell_volume [108.2624] _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 0.3333 0.6667 0.2500 1 Pt Pt1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002334021
Cr3Ru2Au
data_[Cr3Ru2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6814] _cell_length_b [2.6814] _cell_length_c [11.3651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr3Ru2Au] _chemical_formula_sum '[Cr3 Ru2 Au1]' _cell_volume [81.7153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.3139 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.5000 0.5000 0.1624 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001299182
LuNiPdPt
data_[Lu4Ni4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4220] _cell_length_b [6.4220] _cell_length_c [6.4220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuNiPdPt] _chemical_formula_sum '[Lu4 Ni4 Pd4 Pt4]' _cell_volume [264.8599] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003380502
Cd3(HRh)4
data_[Cd6H8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0530] _cell_length_b [3.0590] _cell_length_c [28.5037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cd3(HRh)4] _chemical_formula_sum '[Cd6 H8 Rh8]' _cell_volume [266.1974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.3542 1 Cd Cd1 2 0.0000 0.5000 0.5000 1 H H2 4 0.0000 0.0000 0.0888 1 H H3 4 0.0000 0.5000 0.2511 1 Rh Rh4 4 0.0000 0.0000 0.2155 1 Rh Rh5 4 0.0000 0.5000 0.0624 1 ]
OQMD
477099
B2MoPd
data_[B8Mo4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5485] _cell_length_b [5.5485] _cell_length_c [5.5485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [B2MoPd] _chemical_formula_sum '[B8 Mo4 Pd4]' _cell_volume [170.8173] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005545450
Te4I
data_[Te8I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3765] _cell_length_b [5.8541] _cell_length_c [6.8038] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7091] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te4I] _chemical_formula_sum '[Te8 I2]' _cell_volume [472.1439] _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 [ Te Te0 4 0.1239 0.0000 0.4509 1 Te Te1 4 0.1310 0.5000 0.5638 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005874923
Sm9ScTl2
data_[Sm9Sc1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9365] _cell_length_b [4.9365] _cell_length_c [15.0796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm9ScTl2] _chemical_formula_sum '[Sm9 Sc1 Tl2]' _cell_volume [367.4687] _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 4 0.0000 0.5000 0.1676 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Sm Sm2 2 0.5000 0.5000 0.3334 1 Sm Sm3 1 0.5000 0.5000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.0000 1 Tl Tl5 2 0.0000 0.0000 0.3382 1 ]
ALEX_PBE
agm005778073
Cs12BaAu7
data_[Cs36Ba3Au21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [23.2279] _cell_length_b [23.2279] _cell_length_c [7.4299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs12BaAu7] _chemical_formula_sum '[Cs36 Ba3 Au21]' _cell_volume [3471.6263] _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 [ Cs Cs0 18 0.0421 0.8752 0.3492 1 Cs Cs1 18 0.0422 0.4511 0.6835 1 Ba Ba2 3 0.0000 0.0000 0.0000 1 Au Au3 18 0.0429 0.8847 0.8535 1 Au Au4 3 0.0000 0.0000 0.5000 1 ]
MP
mp-1101415
Sm4Th3O12
data_[Sm12Th9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9037] _cell_length_b [3.9037] _cell_length_c [69.0421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sm4Th3O12] _chemical_formula_sum '[Sm12 Th9 O36]' _cell_volume [911.1881] _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 [ Sm Sm0 3 0.0000 0.0000 0.1419 1 Sm Sm1 3 0.0000 0.0000 0.2873 1 Sm Sm2 3 0.0000 0.0000 0.5700 1 Sm Sm3 3 0.0000 0.0000 0.8591 1 Th Th4 3 0.0000 0.0000 0.4277 1 Th Th5 3 0.0000 0.0000 0.7135 1 Th Th6 3 0.0000 0.0000 0.9989 1 O O7 3 0.0000 0.0000 0.0361 1 O O8 3 0.0000 0.0000 0.1072 1 O O9 3 0.0000 0.0000 0.1739 1 O O10 3 0.0000 0.0000 0.3216 1 O O11 3 0.0000 0.0000 0.3935 1 O O12 3 0.0000 0.0000 0.4691 1 O O13 3 0.0000 0.0000 0.5358 1 O O14 3 0.0000 0.0000 0.6022 1 O O15 3 0.0000 0.0000 0.6789 1 O O16 3 0.0000 0.0000 0.7502 1 O O17 3 0.0000 0.0000 0.8971 1 O O18 3 0.0000 0.0000 0.9647 1 ]
ALEX_PBE
agm004736103
Na4U3MoN8
data_[Na12U9Mo3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7928] _cell_length_b [6.7928] _cell_length_c [17.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4U3MoN8] _chemical_formula_sum '[Na12 U9 Mo3 N24]' _cell_volume [681.7413] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 U U2 9 0.0000 0.5000 0.0000 1 Mo Mo3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0051 0.5026 0.2715 1 N N5 6 0.0000 0.0000 0.2704 1 ]
ALEX_PBE
agm005587599
PmSm2Sc
data_[Pm2Sm4Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6163] _cell_length_b [11.3858] _cell_length_c [6.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PmSm2Sc] _chemical_formula_sum '[Pm2 Sm4 Sc2]' _cell_volume [253.8585] _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 0.5756 1 Sm Sm1 4 0.0000 0.2425 0.9211 1 Sc Sc2 2 0.0000 0.5000 0.5823 1 ]
ALEX_PBE
agm002031737
ZnAsIr
data_[Zn2As2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.0368] _cell_length_b [6.7368] _cell_length_c [4.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [ZnAsIr] _chemical_formula_sum '[Zn2 As2 Ir2]' _cell_volume [100.1258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.4813 0.3078 1 As As1 2 0.0000 0.9053 0.1020 1 Ir Ir2 2 0.0000 0.8000 0.6012 1 ]
ALEX_PBE
agm001946863
Pm2PrH
data_[Pm6Pr3H3] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6039] _cell_length_b [3.6039] _cell_length_c [29.2337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2PrH] _chemical_formula_sum '[Pm6 Pr3 H3]' _cell_volume [328.8253] _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 6 0.0000 0.0000 0.1194 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001230550
ZrVPd2
data_[Zr1V1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1045] _cell_length_b [4.1045] _cell_length_c [3.9516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrVPd2] _chemical_formula_sum '[Zr1 V1 Pd2]' _cell_volume [66.5730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1038701
NaEuSeO
data_[Na4Eu4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.0100] _cell_length_b [6.2412] _cell_length_c [8.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6386] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [NaEuSeO] _chemical_formula_sum '[Na4 Eu4 Se4 O4]' _cell_volume [318.2161] _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 2 0.0786 0.1321 0.2866 1 Na Na1 2 0.4195 0.8379 0.7044 1 Eu Eu2 2 0.0252 0.5584 0.0945 1 Eu Eu3 2 0.4787 0.4520 0.9214 1 Se Se4 2 0.1966 0.2673 0.6161 1 Se Se5 2 0.3945 0.7456 0.3712 1 O O6 2 0.2247 0.7533 0.9212 1 O O7 2 0.2664 0.2513 0.0756 1 ]
OQMD
834720
UCrAu
data_[U4Cr4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2939] _cell_length_b [6.2939] _cell_length_c [6.2939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UCrAu] _chemical_formula_sum '[U4 Cr4 Au4]' _cell_volume [249.3264] _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 [ U U0 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004649098
Ho6Tm2ZrSc3
data_[Ho12Tm4Zr2Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9443] _cell_length_b [10.2828] _cell_length_c [11.2624] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho6Tm2ZrSc3] _chemical_formula_sum '[Ho12 Tm4 Zr2 Sc6]' _cell_volume [677.7866] _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 [ Ho Ho0 8 0.2488 0.1641 0.2529 1 Ho Ho1 4 0.2433 0.0000 0.7480 1 Tm Tm2 4 0.0000 0.3331 0.0000 1 Zr Zr3 2 0.0000 0.0000 0.0000 1 Sc Sc4 4 0.0000 0.1667 0.5000 1 Sc Sc5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004696960
Ba3PmPr3S8
data_[Ba9Pm3Pr9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4031] _cell_length_b [8.4031] _cell_length_c [21.9062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba3PmPr3S8] _chemical_formula_sum '[Ba9 Pm3 Pr9 S24]' _cell_volume [1339.6129] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 9 0.0000 0.5000 0.0000 1 Pr Pr1 9 0.0000 0.5000 0.5000 1 Pm Pm2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0061 0.5030 0.2383 1 S S4 6 0.0000 0.0000 0.2411 1 ]
ALEX_PBE
agm004594820
Tb6GeP2Se3
data_[Tb12Ge2P4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9084] _cell_length_b [4.0829] _cell_length_c [8.2234] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9624] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6GeP2Se3] _chemical_formula_sum '[Tb12 Ge2 P4 Se6]' _cell_volume [583.5193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0041 0.0000 0.2437 1 Tb Tb1 4 0.1638 0.5000 0.0953 1 Tb Tb2 4 0.1715 0.5000 0.5720 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 P P4 4 0.1674 0.0000 0.3348 1 Se Se5 4 0.1670 0.0000 0.8322 1 Se Se6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005897620
Li12Mg3Ga
data_[Li12Mg3Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2275] _cell_length_b [4.2275] _cell_length_c [17.1538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li12Mg3Ga] _chemical_formula_sum '[Li12 Mg3 Ga1]' _cell_volume [306.5750] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.1093 1 Li Li1 4 0.0000 0.5000 0.3688 1 Li Li2 2 0.5000 0.5000 0.2400 1 Li Li3 1 0.5000 0.5000 0.0000 1 Li Li4 1 0.5000 0.5000 0.5000 1 Mg Mg5 2 0.0000 0.0000 0.2374 1 Mg Mg6 1 0.0000 0.0000 0.5000 1 Ga Ga7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001524218
Hf2TaBeTe
data_[Hf2Ta1Be1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7292] _cell_length_b [4.7292] _cell_length_c [4.4150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2TaBeTe] _chemical_formula_sum '[Hf2 Ta1 Be1 Te1]' _cell_volume [98.7430] _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 [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1740316
BaPrMg2O5
data_[Ba1Pr1Mg2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9651] _cell_length_b [3.9651] _cell_length_c [7.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaPrMg2O5] _chemical_formula_sum '[Ba1 Pr1 Mg2 O5]' _cell_volume [123.0488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.5000 0.5000 0.2507 1 O O3 4 0.0000 0.5000 0.1920 1 O O4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001371866
LuHfAlZn
data_[Lu4Hf4Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8214] _cell_length_b [6.8214] _cell_length_c [6.8214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuHfAlZn] _chemical_formula_sum '[Lu4 Hf4 Al4 Zn4]' _cell_volume [317.4076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002198491
ThAs3
data_[Th4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0360] _cell_length_b [7.6312] _cell_length_c [5.4175] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThAs3] _chemical_formula_sum '[Th4 As12]' _cell_volume [354.0484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1787 0.5000 0.8181 1 As As1 8 0.1290 0.3084 0.2783 1 As As2 4 0.0043 0.0000 0.7401 1 ]
ALEX_PBE
agm005924314
SrPu2Pt9
data_[Sr3Pu6Pt27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4663] _cell_length_b [5.4663] _cell_length_c [26.5692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrPu2Pt9] _chemical_formula_sum '[Sr3 Pu6 Pt27]' _cell_volume [687.5315] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Pu Pu1 6 0.0000 0.0000 0.1423 1 Pt Pt2 18 0.0041 0.5021 0.9149 1 Pt Pt3 6 0.0000 0.0000 0.3324 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002324198
TmZn2Pd3
data_[Tm1Zn2Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4115] _cell_length_b [5.4115] _cell_length_c [3.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TmZn2Pd3] _chemical_formula_sum '[Tm1 Zn2 Pd3]' _cell_volume [100.0739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.3333 0.6667 0.0000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001137690
LaLu2Ga
data_[La1Lu2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4985] _cell_length_b [3.4985] _cell_length_c [8.9818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaLu2Ga] _chemical_formula_sum '[La1 Lu2 Ga1]' _cell_volume [109.9311] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Lu Lu1 2 0.0000 0.0000 0.1991 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001930434
KEuBr2
data_[K3Eu3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5359] _cell_length_b [4.5359] _cell_length_c [31.3403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KEuBr2] _chemical_formula_sum '[K3 Eu3 Br6]' _cell_volume [558.4144] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Eu Eu1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1154 1 ]
ALEX_SCAN
agm003991079
Mg2TcW
data_[Mg4Tc2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2709] _cell_length_b [4.7195] _cell_length_c [8.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mg2TcW] _chemical_formula_sum '[Mg4 Tc2 W2]' _cell_volume [135.6364] _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 0.9936 1 Mg Mg1 2 0.0000 0.5000 0.7633 1 Tc Tc2 2 0.0000 0.0000 0.5214 1 W W3 2 0.0000 0.5000 0.2218 1 ]
ALEX_PBE
agm004810881
La4GeAuI2
data_[La4Ge1Au1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9696] _cell_length_b [4.3920] _cell_length_c [8.0095] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8457] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4GeAuI2] _chemical_formula_sum '[La4 Ge1 Au1 I2]' _cell_volume [266.8629] _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 0.2299 0.5000 0.2131 1 La La1 2 0.2643 0.0000 0.7920 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm002795709
Zn2BCl
data_[Zn8B4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6278] _cell_length_b [5.6278] _cell_length_c [9.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2BCl] _chemical_formula_sum '[Zn8 B4 Cl4]' _cell_volume [304.7019] _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 8 0.1751 0.2500 0.6250 1 B B1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002042875
AlPSe
data_[Al4P4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5355] _cell_length_b [3.6094] _cell_length_c [7.0486] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2286] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlPSe] _chemical_formula_sum '[Al4 P4 Se4]' _cell_volume [337.2268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2076 0.0000 0.1231 1 P P1 4 0.1953 0.0000 0.4445 1 Se Se2 4 0.1222 0.5000 0.8800 1 ]
ALEX_PBE
agm001469020
YSnH2Rh
data_[Y1Sn1H2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9144] _cell_length_b [3.9144] _cell_length_c [5.7558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSnH2Rh] _chemical_formula_sum '[Y1 Sn1 H2 Rh1]' _cell_volume [88.1943] _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 Sn Sn1 1 0.5000 0.5000 0.5000 1 H H2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005925305
DyY3Ga4
data_[Dy3Y9Ga12] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0534] _cell_length_b [5.0534] _cell_length_c [24.8192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyY3Ga4] _chemical_formula_sum '[Dy3 Y9 Ga12]' _cell_volume [548.9012] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2500 1 Y Y1 3 -0.0000 -0.0000 0.5000 1 Dy Dy2 3 0.0000 0.0000 0.0000 1 Ga Ga3 6 0.0000 0.0000 0.1249 1 Ga Ga4 6 0.0000 0.0000 0.3748 1 ]
ALEX_PBE
agm005451221
BeAgSb4
data_[Be4Ag4Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7174] _cell_length_b [8.7174] _cell_length_c [8.7174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeAgSb4] _chemical_formula_sum '[Be4 Ag4 Sb16]' _cell_volume [662.4558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 Sb Sb2 16 0.1256 0.1256 0.6256 1 ]
ALEX_PBE
agm004112663
Ba2ScCu
data_[Ba4Sc2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0519] _cell_length_b [5.5741] _cell_length_c [13.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba2ScCu] _chemical_formula_sum '[Ba4 Sc2 Cu2]' _cell_volume [298.6173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9577 1 Ba Ba1 2 0.5000 0.0000 0.2582 1 Sc Sc2 2 0.5000 0.0000 0.5775 1 Cu Cu3 2 0.0000 0.0000 0.7048 1 ]
ALEX_PBE
agm001211739
LiSm2Ga
data_[Li1Sm2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1306] _cell_length_b [5.1306] _cell_length_c [3.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSm2Ga] _chemical_formula_sum '[Li1 Sm2 Ga1]' _cell_volume [99.9103] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003508975
Mg2TlPd7
data_[Mg4Tl2Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2668] _cell_length_b [13.2808] _cell_length_c [4.3358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg2TlPd7] _chemical_formula_sum '[Mg4 Tl2 Pd14]' _cell_volume [418.4434] _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 4 0.0000 0.3005 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1858 0.1080 0.5000 1 Pd Pd3 4 0.0000 0.1999 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
OQMD
1432863
Rb2CdNiI6
data_[Rb8Cd4Ni4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.4898] _cell_length_b [11.4898] _cell_length_c [11.4898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CdNiI6] _chemical_formula_sum '[Rb8 Cd4 Ni4 I24]' _cell_volume [1516.8184] _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 Cd Cd1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 I I3 24 0.0000 0.0000 0.2622 1 ]
ALEX_PBE
agm004069612
SrSb2Se
data_[Sr3Sb6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3733] _cell_length_b [4.3733] _cell_length_c [23.2464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrSb2Se] _chemical_formula_sum '[Sr3 Sb6 Se3]' _cell_volume [385.0306] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.2665 1 Se Se2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005519675
Be3Te5
data_[Be6Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9247] _cell_length_b [8.7874] _cell_length_c [7.7393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Be3Te5] _chemical_formula_sum '[Be6 Te10]' _cell_volume [470.9301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0005 0.7500 0.2037 1 Be Be1 2 0.4853 0.7500 0.9506 1 Be Be2 2 0.4994 0.7500 0.4896 1 Te Te3 4 0.3607 0.0882 0.2802 1 Te Te4 2 0.1478 0.7500 0.9340 1 Te Te5 2 0.1576 0.7500 0.4743 1 Te Te6 2 0.3400 0.2500 0.7840 1 ]
OQMD
1531378
Ba(HoPd)2
data_[Ba2Ho4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6890] _cell_length_b [4.6890] _cell_length_c [16.0132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba(HoPd)2] _chemical_formula_sum '[Ba2 Ho4 Pd4]' _cell_volume [304.9078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.2500 1 Ho Ho1 4 0.3333 0.6667 0.0666 1 Pd Pd2 4 0.3333 0.6667 0.6143 1 ]
OQMD
1060789
NaCdNO
data_[Na2Cd2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.6910] _cell_length_b [4.3957] _cell_length_c [6.6740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NaCdNO] _chemical_formula_sum '[Na2 Cd2 N2 O2]' _cell_volume [108.2819] _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 0.2500 0.5000 0.3162 1 Cd Cd1 2 0.2500 0.0000 0.8164 1 N N2 2 0.2500 0.5000 0.9464 1 O O3 2 0.2500 0.0000 0.3374 1 ]
ALEX_PBE
agm001388315
CePmScTl
data_[Ce4Pm4Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 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 [7.5373] _cell_length_b [7.5373] _cell_length_c [7.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmScTl] _chemical_formula_sum '[Ce4 Pm4 Sc4 Tl4]' _cell_volume [428.1954] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Pm Pm1 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 0.2500 1 ]
ALEX_PBE
agm004633876
CePm6Y2Tm3
data_[Ce2Pm12Y4Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2314] _cell_length_b [10.7937] _cell_length_c [11.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePm6Y2Tm3] _chemical_formula_sum '[Ce2 Pm12 Y4 Tm6]' _cell_volume [783.1496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.2492 0.1655 0.2523 1 Pm Pm2 4 0.2473 0.0000 0.7477 1 Y Y3 4 0.0000 0.3335 0.0000 1 Tm Tm4 4 0.0000 0.1672 0.5000 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002541760
ZrPb3N
data_[Zr1Pb3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9141] _cell_length_b [4.9141] _cell_length_c [4.9141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrPb3N] _chemical_formula_sum '[Zr1 Pb3 N1]' _cell_volume [118.6657] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002975755
Ta2Bi2F
data_[Ta4Bi4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0251] _cell_length_b [8.0251] _cell_length_c [3.5372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2Bi2F] _chemical_formula_sum '[Ta4 Bi4 F2]' _cell_volume [227.8078] _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 [ Ta Ta0 4 0.1211 0.6211 0.5000 1 Bi Bi1 4 0.1674 0.3326 0.0000 1 F F2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002846626
LiVCo2
data_[Li4V4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2066] _cell_length_b [6.2066] _cell_length_c [5.1028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiVCo2] _chemical_formula_sum '[Li4 V4 Co8]' _cell_volume [196.5731] _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 V V1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.2286 0.2500 0.1250 1 ]
ALEX_PBE
agm002781800
MnTe2S
data_[Mn3Te6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4006] _cell_length_b [3.4006] _cell_length_c [27.1132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnTe2S] _chemical_formula_sum '[Mn3 Te6 S3]' _cell_volume [271.5349] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.0898 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001830880
CeDyRu
data_[Ce2Dy2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3802] _cell_length_b [3.3802] _cell_length_c [13.1550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CeDyRu] _chemical_formula_sum '[Ce2 Dy2 Ru2]' _cell_volume [150.3009] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0380 1 Dy Dy1 2 0.0000 0.0000 0.2965 1 Ru Ru2 2 0.0000 0.0000 0.6655 1 ]