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8.78k
OQMD
824358
LaTlNi2
data_[La4Tl4Ni8] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8978] _cell_length_b [6.8978] _cell_length_c [6.8978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTlNi2] _chemical_formula_sum '[La4 Tl4 Ni8]' _cell_volume [328.1969] _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 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002264706
Y2In3Co2
data_[Y4In6Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9158] _cell_length_b [4.1982] _cell_length_c [7.1832] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2In3Co2] _chemical_formula_sum '[Y4 In6 Co4]' _cell_volume [275.1739] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1476 0.0000 0.2915 1 In In1 4 0.1347 0.5000 0.9500 1 In In2 2 0.0000 0.5000 0.5000 1 Co Co3 4 0.1388 0.0000 0.6913 1 ]
ALEX_PBE
agm004979862
LiCa(PS3)2
data_[Li4Ca4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6786] _cell_length_b [11.1913] _cell_length_c [7.3094] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiCa(PS3)2] _chemical_formula_sum '[Li4 Ca4 P8 S24]' _cell_volume [940.4232] _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 0.2512 0.7500 1 Ca Ca1 4 0.0000 0.1332 0.2500 1 P P2 8 0.2080 0.4252 0.1934 1 S S3 8 0.1128 0.0749 0.6698 1 S S4 8 0.1445 0.2576 0.1101 1 S S5 8 0.1445 0.4551 0.4616 1 ]
OQMD
1753530
DyNbTe5
data_[Dy4Nb4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8362] _cell_length_b [14.0477] _cell_length_c [17.2138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyNbTe5] _chemical_formula_sum '[Dy4 Nb4 Te20]' _cell_volume [927.6491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.4907 0.7500 1 Te Te2 8 0.0000 0.0997 0.6580 1 Te Te3 8 0.0000 0.3774 0.5961 1 Te Te4 4 0.0000 0.1610 0.2500 1 ]
ALEX_PBE
agm004029043
BeRh2Cl
data_[Be2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8510] _cell_length_b [4.0608] _cell_length_c [9.6344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeRh2Cl] _chemical_formula_sum '[Be2 Rh4 Cl2]' _cell_volume [111.5395] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.5000 0.3077 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005550986
Na2Li3Tl2
data_[Na4Li6Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7809] _cell_length_b [5.1743] _cell_length_c [5.8769] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Li3Tl2] _chemical_formula_sum '[Na4 Li6 Tl4]' _cell_volume [325.7303] _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 0.0747 0.5000 0.2805 1 Li Li1 4 0.1502 0.0000 0.6117 1 Li Li2 2 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2350 0.5000 0.8277 1 ]
ALEX_PBE
agm003678192
PmDy5Sb6
data_[Pm2Dy10Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6276] _cell_length_b [13.2117] _cell_length_c [7.6265] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmDy5Sb6] _chemical_formula_sum '[Pm2 Dy10 Sb12]' _cell_volume [724.4688] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.1649 0.5000 1 Dy Dy2 4 0.0000 0.3327 0.0000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Sb Sb4 8 0.2469 0.3314 0.7470 1 Sb Sb5 4 0.2461 0.5000 0.2511 1 ]
OQMD
1254909
ZrTlAgTe3
data_[Zr4Tl4Ag4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1261] _cell_length_b [15.4875] _cell_length_c [11.0431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZrTlAgTe3] _chemical_formula_sum '[Zr4 Tl4 Ag4 Te12]' _cell_volume [705.6917] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2370 0.7500 1 Ag Ag2 4 0.0000 0.4575 0.2500 1 Te Te3 8 0.0000 0.3650 0.0366 1 Te Te4 4 0.0000 0.0776 0.2500 1 ]
ALEX_PBE
agm005129963
Nd2AgGe2Rh5
data_[Nd4Ag2Ge4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9478] _cell_length_b [9.9478] _cell_length_c [3.6304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nd2AgGe2Rh5] _chemical_formula_sum '[Nd4 Ag2 Ge4 Rh10]' _cell_volume [359.2660] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1753 0.3247 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1233 0.6233 0.0000 1 Rh Rh3 8 0.0670 0.7876 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003632982
SmPdPt2
data_[Sm4Pd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.5518] _cell_length_b [8.6754] _cell_length_c [8.0837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SmPdPt2] _chemical_formula_sum '[Sm4 Pd4 Pt8]' _cell_volume [389.3449] _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 2 0.2500 0.0000 0.1782 1 Sm Sm1 2 0.2500 0.5000 0.3089 1 Pd Pd2 2 0.2500 0.0000 0.8083 1 Pd Pd3 2 0.2500 0.5000 0.7246 1 Pt Pt4 4 0.2500 0.2587 0.5333 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 Pt Pt6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004805046
LiAc2NdTl4
data_[Li3Ac6Nd3Tl12] 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 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5464] _cell_length_b [5.5464] _cell_length_c [28.3826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAc2NdTl4] _chemical_formula_sum '[Li3 Ac6 Nd3 Tl12]' _cell_volume [756.1486] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ac Ac1 6 0.0000 0.0000 0.2443 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Tl Tl3 6 0.0000 0.0000 0.1264 1 Tl Tl4 6 0.0000 0.0000 0.3745 1 ]
ALEX_PBE
agm003859642
FePtCl2
data_[Fe1Pt1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9050] _cell_length_b [2.9050] _cell_length_c [10.1492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FePtCl2] _chemical_formula_sum '[Fe1 Pt1 Cl2]' _cell_volume [85.6476] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.5000 0.5000 0.1507 1 ]
ALEX_PBE
agm003497480
Sr(CuPd3)2
data_[Sr8Cu16Pd48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.3816] _cell_length_b [11.3816] _cell_length_c [11.3816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sr(CuPd3)2] _chemical_formula_sum '[Sr8 Cu16 Pd48]' _cell_volume [1474.3908] _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 [ Sr Sr0 8 0.0000 0.0000 0.5000 1 Cu Cu1 16 0.1250 0.1250 0.1250 1 Pd Pd2 48 0.0000 0.0000 0.2494 1 ]
ALEX_PBE
agm003050503
InAuC
data_[In4Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [18.3730] _cell_length_b [3.4948] _cell_length_c [3.9393] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9134] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [InAuC] _chemical_formula_sum '[In4 Au4 C4]' _cell_volume [247.4956] _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 [ In In0 2 0.1519 0.5000 0.4053 1 In In1 2 0.3330 0.0000 0.5794 1 Au Au2 2 0.2613 0.5000 0.0112 1 Au Au3 2 0.4605 0.5000 0.7027 1 C C4 2 0.0009 0.0000 0.2399 1 C C5 2 0.0728 0.0000 0.3259 1 ]
ALEX_PBE
agm005104941
Rb2HgBr
data_[Rb6Hg3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8416] _cell_length_b [4.8416] _cell_length_c [27.9701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Rb2HgBr] _chemical_formula_sum '[Rb6 Hg3 Br3]' _cell_volume [567.8204] _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 [ Rb Rb0 3 0.0000 0.0000 0.7411 1 Rb Rb1 3 0.0000 0.0000 0.9253 1 Hg Hg2 3 0.0000 0.0000 0.5001 1 Br Br3 3 0.0000 0.0000 0.3334 1 ]
ALEX_PBE
agm004268500
Mg2IrSe
data_[Mg4Ir2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1935] _cell_length_b [4.1935] _cell_length_c [7.8286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2IrSe] _chemical_formula_sum '[Mg4 Ir2 Se2]' _cell_volume [137.6660] _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 0.5000 0.2500 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001672493
CaYAs2Br
data_[Ca1Y1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3198] _cell_length_b [5.3198] _cell_length_c [5.4306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaYAs2Br] _chemical_formula_sum '[Ca1 Y1 As2 Br1]' _cell_volume [153.6874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005034285
Pr3TlSeCl
data_[Pr6Tl2Se2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1122] _cell_length_b [4.1484] _cell_length_c [10.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr3TlSeCl] _chemical_formula_sum '[Pr6 Tl2 Se2 Cl2]' _cell_volume [374.8761] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.1664 0.7500 0.9865 1 Pr Pr1 2 0.1700 0.7500 0.5982 1 Pr Pr2 2 0.3495 0.2500 0.3364 1 Tl Tl3 2 0.0460 0.7500 0.2592 1 Se Se4 2 0.4077 0.2500 0.6379 1 Cl Cl5 2 0.3843 0.2500 0.0631 1 ]
QE_TB
JQE-388708
CrP2
data_[Cr1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5965] _cell_length_b [3.5965] _cell_length_c [2.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrP2] _chemical_formula_sum '[Cr1 P2]' _cell_volume [34.5196] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.0000 1 P P1 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002010751
La2HfIn
data_[La6Hf3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3018] _cell_length_b [3.3018] _cell_length_c [36.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2HfIn] _chemical_formula_sum '[La6 Hf3 In3]' _cell_volume [342.9083] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.0861 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 In In2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
772117
MgAlCoOs
data_[Mg4Al4Co4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0224] _cell_length_b [6.0224] _cell_length_c [6.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAlCoOs] _chemical_formula_sum '[Mg4 Al4 Co4 Os4]' _cell_volume [218.4235] _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 [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005741372
PuBi2F11
data_[Pu4Bi8F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.3757] _cell_length_b [10.5715] _cell_length_c [11.0592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [PuBi2F11] _chemical_formula_sum '[Pu4 Bi8 F44]' _cell_volume [979.2201] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.2500 1 Bi Bi1 8 0.1388 0.3168 0.5000 1 F F2 16 0.0952 0.1694 0.3492 1 F F3 16 0.2009 0.0642 0.1386 1 F F4 8 0.1271 0.2798 0.0000 1 F F5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001057183
SmZrSb
data_[Sm2Zr2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3636] _cell_length_b [4.3636] _cell_length_c [8.3639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmZrSb] _chemical_formula_sum '[Sm2 Zr2 Sb2]' _cell_volume [159.2562] _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 2 0.0000 0.5000 0.8527 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.2428 1 ]
ALEX_PBE
agm001289763
PrSmMgGe
data_[Pr4Sm4Mg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4670] _cell_length_b [7.4670] _cell_length_c [7.4670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSmMgGe] _chemical_formula_sum '[Pr4 Sm4 Mg4 Ge4]' _cell_volume [416.3363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003271418
MgTlAs
data_[Mg2Tl2As2] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7083] _cell_length_b [4.6066] _cell_length_c [7.3381] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MgTlAs] _chemical_formula_sum '[Mg2 Tl2 As2]' _cell_volume [155.6135] _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 0.2451 0.7500 0.9916 1 Tl Tl1 2 0.2383 0.2500 0.6168 1 As As2 2 0.3149 0.2500 0.1995 1 ]
ALEX_PBE
agm004983440
Tb2Pr6DyTm
data_[Tb8Pr24Dy4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3104] _cell_length_b [15.4512] _cell_length_c [9.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb2Pr6DyTm] _chemical_formula_sum '[Tb8 Pr24 Dy4 Tm4]' _cell_volume [1383.2708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2491 0.0486 0.0458 1 Pr Pr1 8 0.0595 0.1771 0.4464 1 Pr Pr2 8 0.0994 0.3917 0.6170 1 Pr Pr3 8 0.2141 0.2205 0.8093 1 Dy Dy4 4 0.0000 0.0264 0.7500 1 Tm Tm5 4 0.0000 0.4125 0.2500 1 ]
ALEX_PBE
agm005086415
CsCuSnF6
data_[Cs1Cu1Sn1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.8005] _cell_length_b [5.8005] _cell_length_c [6.3784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsCuSnF6] _chemical_formula_sum '[Cs1 Cu1 Sn1 F6]' _cell_volume [185.8556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 F F3 6 0.3012 0.0313 0.6794 1 ]
ALEX_PBE
agm005019380
AcMnNbSi2
data_[Ac2Mn2Nb2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1791] _cell_length_b [4.1791] _cell_length_c [11.5759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcMnNbSi2] _chemical_formula_sum '[Ac2 Mn2 Nb2 Si4]' _cell_volume [202.1673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.2500 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 Si Si3 4 0.0000 0.0000 0.3815 1 ]
ALEX_PBE
agm005558540
Mg2Ga2Ni3
data_[Mg6Ga6Ni9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2559] _cell_length_b [4.2559] _cell_length_c [19.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2Ga2Ni3] _chemical_formula_sum '[Mg6 Ga6 Ni9]' _cell_volume [305.8069] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.3830 1 Ga Ga1 6 0.0000 0.0000 0.1267 1 Ni Ni2 6 0.0000 0.0000 0.2491 1 Ni Ni3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003629955
LaYSi2
data_[La2Y2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9360] _cell_length_b [5.8870] _cell_length_c [8.2037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaYSi2] _chemical_formula_sum '[La2 Y2 Si4]' _cell_volume [190.0877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.3670 0.1797 1 Y Y1 2 0.5000 0.1342 0.8185 1 Si Si2 2 0.0000 0.1188 0.5360 1 Si Si3 2 0.5000 0.3610 0.4658 1 ]
OQMD
540407
RbZnW2
data_[Rb4Zn4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6137] _cell_length_b [6.6137] _cell_length_c [6.6137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbZnW2] _chemical_formula_sum '[Rb4 Zn4 W8]' _cell_volume [289.2942] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-1190619
Ca(BH4)2
data_[Ca8B16H64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.5024] _cell_length_b [8.7897] _cell_length_c [13.1781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ca(BH4)2] _chemical_formula_sum '[Ca8 B16 H64]' _cell_volume [869.0231] _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 [ Ca Ca0 8 0.0000 0.0000 0.5000 1 B B1 16 0.0000 0.0000 0.2793 1 H H2 32 0.0100 0.1124 0.2251 1 H H3 32 0.1146 0.2499 0.9178 1 ]
ALEX_PBE
agm005773771
Ba(TlPb3)2
data_[Ba3Tl6Pb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.9225] _cell_length_b [9.9225] _cell_length_c [10.4307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba(TlPb3)2] _chemical_formula_sum '[Ba3 Tl6 Pb18]' _cell_volume [889.3726] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.3439 1 Pb Pb2 18 0.0000 0.3276 0.5000 1 ]
ALEX_PBE
agm002797552
TlB2Pt
data_[Tl4B8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3707] _cell_length_b [5.3707] _cell_length_c [11.7014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TlB2Pt] _chemical_formula_sum '[Tl4 B8 Pt4]' _cell_volume [337.5194] _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 [ Tl Tl0 4 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.2500 0.6250 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005474699
Zr5Fe
data_[Zr5Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.7499] _cell_length_b [5.7499] _cell_length_c [5.0448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zr5Fe] _chemical_formula_sum '[Zr5 Fe1]' _cell_volume [144.4456] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.5000 0.5000 1 Zr Zr1 2 0.3333 0.6667 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004647333
Nd6GaTc2Cl3
data_[Nd12Ga2Tc4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1753] _cell_length_b [10.7667] _cell_length_c [8.4087] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6GaTc2Cl3] _chemical_formula_sum '[Nd12 Ga2 Tc4 Cl6]' _cell_volume [640.6375] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2241 0.3235 0.7530 1 Nd Nd1 4 0.1811 0.5000 0.1587 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.0000 0.2476 0.0000 1 Cl Cl4 4 0.0000 0.1603 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005555646
Sr2Ca3Ga2
data_[Sr4Ca6Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6055] _cell_length_b [4.1568] _cell_length_c [9.7138] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2253] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Ca3Ga2] _chemical_formula_sum '[Sr4 Ca6 Ga4]' _cell_volume [500.9820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1567 0.0000 0.3091 1 Ca Ca1 4 0.1277 0.5000 0.9362 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 Ga Ga3 4 0.1681 0.0000 0.7209 1 ]
ALEX_PBE
agm001058860
AlCrP
data_[Al4Cr4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3856] _cell_length_b [2.9646] _cell_length_c [7.9774] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7758] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlCrP] _chemical_formula_sum '[Al4 Cr4 P4]' _cell_volume [180.0868] _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 0.0314 0.5000 0.2553 1 Cr Cr1 4 0.2485 0.5000 0.1161 1 P P2 4 0.2030 0.5000 0.6388 1 ]
ALEX_PBE
agm001511272
BaY2ZrGe
data_[Ba1Y2Zr1Ge1] 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 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6319] _cell_length_b [5.6319] _cell_length_c [5.3230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaY2ZrGe] _chemical_formula_sum '[Ba1 Y2 Zr1 Ge1]' _cell_volume [168.8387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004096780
Al2CrBr
data_[Al2Cr1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1749] _cell_length_b [5.4168] _cell_length_c [4.3682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Al2CrBr] _chemical_formula_sum '[Al2 Cr1 Br1]' _cell_volume [75.1223] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2565 0.0000 0.7579 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 Br Br2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001542133
KLiCu2Bi
data_[K1Li1Cu2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3254] _cell_length_b [5.3254] _cell_length_c [6.2229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiCu2Bi] _chemical_formula_sum '[K1 Li1 Cu2 Bi1]' _cell_volume [176.4826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Li Li1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006030105
K2RbO4
data_[K8Rb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.4251] _cell_length_b [9.0722] _cell_length_c [8.1186] _cell_angle_alpha [90.0000] _cell_angle_beta [120.8181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [K2RbO4] _chemical_formula_sum '[K8 Rb4 O16]' _cell_volume [532.9188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1426 0.3243 0.7326 1 K K1 4 0.3186 0.0025 0.3071 1 Rb Rb2 4 0.3836 0.3607 0.4821 1 O O3 4 0.0027 0.2554 0.3663 1 O O4 4 0.1067 0.1241 0.4469 1 O O5 4 0.1645 0.3905 0.0660 1 O O6 4 0.2561 0.2507 0.0982 1 ]
OQMD
927830
RbDyTh
data_[Rb4Dy4Th4] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2322] _cell_length_b [8.2322] _cell_length_c [8.2322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbDyTh] _chemical_formula_sum '[Rb4 Dy4 Th4]' _cell_volume [557.8868] _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 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Th Th2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005670942
La10(SbPb)3
data_[La10Sb3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6114] _cell_length_b [9.6114] _cell_length_c [6.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La10(SbPb)3] _chemical_formula_sum '[La10 Sb3 Pb3]' _cell_volume [543.6608] _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 4 0.3333 0.6667 0.7622 1 La La1 3 0.0000 0.2493 0.0000 1 La La2 3 0.0000 0.7478 0.5000 1 Sb Sb3 3 0.0000 0.6160 0.0000 1 Pb Pb4 3 0.0000 0.3873 0.5000 1 ]
ALEX_PBE
agm004666118
Ce3Ho(BN3)2
data_[Ce3Ho1B2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5868] _cell_length_b [5.5868] _cell_length_c [6.3129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce3Ho(BN3)2] _chemical_formula_sum '[Ce3 Ho1 B2 N6]' _cell_volume [170.6389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.6658 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.2440 1 N N4 6 0.1833 0.8167 0.2692 1 ]
ALEX_PBE
agm006108212
Pr12Nd6Sm
data_[Pr36Nd18Sm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [16.4756] _cell_length_b [16.4756] _cell_length_c [9.2124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr12Nd6Sm] _chemical_formula_sum '[Pr36 Nd18 Sm3]' _cell_volume [2165.6420] _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 [ Pr Pr0 18 0.0000 0.3926 0.5000 1 Pr Pr1 18 0.0854 0.9146 0.1713 1 Nd Nd2 18 0.0798 0.5399 0.1819 1 Sm Sm3 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002309423
PuRh8
data_[Pu2Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1772] _cell_length_b [8.1772] _cell_length_c [3.8596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PuRh8] _chemical_formula_sum '[Pu2 Rh16]' _cell_volume [258.0811] _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 [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Rh Rh1 8 0.0000 0.3354 0.0000 1 Rh Rh2 8 0.1671 0.8329 0.5000 1 ]
ALEX_PBE
agm005014317
SmEr2HgN
data_[Sm1Er2Hg1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7562] _cell_length_b [4.7562] _cell_length_c [4.9313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmEr2HgN] _chemical_formula_sum '[Sm1 Er2 Hg1 N1]' _cell_volume [111.5526] _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 1 0.0000 0.0000 0.5000 1 Er Er1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004739472
Li2AgPdAu2
data_[Li4Ag2Pd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2089] _cell_length_b [8.1722] _cell_length_c [5.4918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Li2AgPdAu2] _chemical_formula_sum '[Li4 Ag2 Pd2 Au4]' _cell_volume [188.8971] _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 0.3532 0.8315 1 Li Li1 2 0.5000 0.1517 0.1780 1 Ag Ag2 2 0.5000 0.1693 0.6719 1 Pd Pd3 2 0.0000 0.0273 0.9618 1 Au Au4 2 0.0000 0.3063 0.3335 1 Au Au5 2 0.5000 0.4851 0.0689 1 ]
OQMD
1033822
NaTlCrOs
data_[Na4Tl4Cr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4603] _cell_length_b [6.4603] _cell_length_c [6.4603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTlCrOs] _chemical_formula_sum '[Na4 Tl4 Cr4 Os4]' _cell_volume [269.6252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005680379
Li5(PrPd6)2
data_[Li15Pr6Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9826] _cell_length_b [8.9826] _cell_length_c [13.6354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5(PrPd6)2] _chemical_formula_sum '[Li15 Pr6 Pd36]' _cell_volume [952.7988] _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 9 0.0000 0.5000 0.5000 1 Li Li1 6 0.0000 0.0000 0.0895 1 Pr Pr2 6 0.0000 0.0000 0.3494 1 Pd Pd3 18 -0.0000 0.3062 -0.0000 1 Pd Pd4 18 0.0111 0.5055 0.8435 1 ]
MP
mp-1219240
ScPaO4
data_[Sc1Pa1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7355] _cell_length_b [3.7355] _cell_length_c [5.2120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScPaO4] _chemical_formula_sum '[Sc1 Pa1 O4]' _cell_volume [72.7296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 O O2 4 0.0000 0.5000 0.2483 1 ]
ALEX_PBE
agm003856382
CoAu2Se
data_[Co3Au6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8235] _cell_length_b [2.8235] _cell_length_c [31.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoAu2Se] _chemical_formula_sum '[Co3 Au6 Se3]' _cell_volume [214.0800] _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 [ Co Co0 3 -0.0000 -0.0000 0.5000 1 Au Au1 6 0.0000 0.0000 0.2371 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001430551
AlCd2NiGe
data_[Al1Cd2Ni1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0696] _cell_length_b [5.0696] _cell_length_c [4.9311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCd2NiGe] _chemical_formula_sum '[Al1 Cd2 Ni1 Ge1]' _cell_volume [126.7310] _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 Cd Cd1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1016469
Ca2SnAu
data_[Ca8Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3578] _cell_length_b [7.3578] _cell_length_c [7.3578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca2SnAu] _chemical_formula_sum '[Ca8 Sn4 Au4]' _cell_volume [398.3295] _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 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
OQMD
481610
Th2AlIn
data_[Th8Al4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6170] _cell_length_b [7.6170] _cell_length_c [7.6170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th2AlIn] _chemical_formula_sum '[Th8 Al4 In4]' _cell_volume [441.9297] _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 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002266138
Lu2Cr3Ru
data_[Lu4Cr6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0808] _cell_length_b [5.0808] _cell_length_c [8.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Lu2Cr3Ru] _chemical_formula_sum '[Lu4 Cr6 Ru2]' _cell_volume [195.8537] _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 [ Lu Lu0 4 0.3333 0.6667 0.4377 1 Cr Cr1 6 0.1749 0.3497 0.7500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1196651
Rb8Mn5O10
data_[Rb64Mn40O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.3616] _cell_length_b [28.3778] _cell_length_c [12.3539] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb8Mn5O10] _chemical_formula_sum '[Rb64 Mn40 O80]' _cell_volume [3811.5969] _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 [ Rb Rb0 4 0.0880 0.2146 0.2664 1 Rb Rb1 4 0.1229 0.5929 0.2767 1 Rb Rb2 4 0.1438 0.5353 0.8025 1 Rb Rb3 4 0.1599 0.6621 0.8272 1 Rb Rb4 4 0.1803 0.1553 0.8252 1 Rb Rb5 4 0.1968 0.0323 0.8720 1 Rb Rb6 4 0.2184 0.0907 0.3792 1 Rb Rb7 4 0.2521 0.7075 0.4012 1 Rb Rb8 4 0.2688 0.5970 0.6115 1 Rb Rb9 4 0.2711 0.2196 0.6034 1 Rb Rb10 4 0.2803 0.5232 0.1341 1 Rb Rb11 4 0.3097 0.1535 0.1648 1 Rb Rb12 4 0.3445 0.6509 0.1749 1 Rb Rb13 4 0.3806 0.0263 0.2065 1 Rb Rb14 4 0.3867 0.7177 0.7329 1 Rb Rb15 4 0.3966 0.0958 0.7210 1 Mn Mn16 4 0.0055 0.1516 0.9851 1 Mn Mn17 4 0.0099 0.6505 0.9966 1 Mn Mn18 4 0.0197 0.0500 0.5268 1 Mn Mn19 4 0.0261 0.0499 0.0217 1 Mn Mn20 4 0.0492 0.7495 0.0471 1 Mn Mn21 4 0.4527 0.2494 0.9548 1 Mn Mn22 4 0.4740 0.5498 0.9840 1 Mn Mn23 4 0.4796 0.5494 0.4726 1 Mn Mn24 4 0.4855 0.1500 0.0090 1 Mn Mn25 4 0.4981 0.6513 0.0081 1 O O26 4 0.0219 0.1009 0.8901 1 O O27 4 0.0289 0.5085 0.1316 1 O O28 4 0.0364 0.1111 0.1231 1 O O29 4 0.0388 0.2060 0.6078 1 O O30 4 0.0840 0.2050 0.9526 1 O O31 4 0.1001 0.6874 0.1480 1 O O32 4 0.1237 0.6005 0.0202 1 O O33 4 0.1340 0.1100 0.5746 1 O O34 4 0.1364 0.6898 0.5392 1 O O35 4 0.1368 0.5091 0.5642 1 O O36 4 0.3508 0.1894 0.4221 1 O O37 4 0.3746 0.0085 0.4873 1 O O38 4 0.3754 0.6097 0.4579 1 O O39 4 0.3908 0.7058 0.9726 1 O O40 4 0.3930 0.0995 0.0297 1 O O41 4 0.4110 0.6101 0.8676 1 O O42 4 0.4408 0.0105 0.8642 1 O O43 4 0.4578 0.1010 0.3751 1 O O44 4 0.4622 0.1885 0.8674 1 O O45 4 0.4677 0.2038 0.0971 1 ]
ALEX_PBE
agm001849602
CeAlSb
data_[Ce2Al2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7433] _cell_length_b [3.7433] _cell_length_c [10.7610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CeAlSb] _chemical_formula_sum '[Ce2 Al2 Sb2]' _cell_volume [150.7902] _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 0.2830 1 Al Al1 2 0.0000 0.0000 0.9763 1 Sb Sb2 2 0.0000 0.0000 0.5908 1 ]
ALEX_PBE
agm004714468
Sm8Si3AsBr4
data_[Sm24Si9As3Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4396] _cell_length_b [8.4396] _cell_length_c [21.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm8Si3AsBr4] _chemical_formula_sum '[Sm24 Si9 As3 Br12]' _cell_volume [1340.2036] _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 18 0.0055 0.5028 0.7642 1 Sm Sm1 6 0.0000 0.0000 0.2361 1 Si Si2 9 0.0000 0.5000 0.5000 1 As As3 3 0.0000 0.0000 0.5000 1 Br Br4 9 0.0000 0.5000 0.0000 1 Br Br5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001073318
Sc2Mn4Al
data_[Sc4Mn8Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3843] _cell_length_b [4.3843] _cell_length_c [14.1759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2Mn4Al] _chemical_formula_sum '[Sc4 Mn8 Al2]' _cell_volume [272.4845] _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 4 0.0000 0.0000 0.3843 1 Mn Mn1 4 0.0000 0.0000 0.1751 1 Mn Mn2 4 0.0000 0.5000 0.0000 1 Al Al3 2 0.0000 0.0000 0.0000 1 ]
OQMD
505325
KAg2Ir
data_[K4Ag8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8725] _cell_length_b [6.8725] _cell_length_c [6.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KAg2Ir] _chemical_formula_sum '[K4 Ag8 Ir4]' _cell_volume [324.6013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004144804
BaAu2Se
data_[Ba2Au4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5121] _cell_length_b [4.5384] _cell_length_c [4.8149] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaAu2Se] _chemical_formula_sum '[Ba2 Au4 Se2]' _cell_volume [262.0388] _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 Au Au1 4 0.2000 0.5000 0.8668 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003293133
Ti5Pd7
data_[Ti10Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9898] _cell_length_b [2.8376] _cell_length_c [9.7447] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti5Pd7] _chemical_formula_sum '[Ti10 Pd14]' _cell_volume [386.4750] _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 [ Ti Ti0 4 0.1326 0.0000 0.3700 1 Ti Ti1 4 0.1850 0.5000 0.8657 1 Ti Ti2 2 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0372 0.0000 0.7512 1 Pd Pd4 4 0.1460 0.5000 0.1340 1 Pd Pd5 4 0.2083 0.0000 0.6199 1 Pd Pd6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005508373
Zr2Tl3
data_[Zr16Tl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.6929] _cell_length_b [14.9597] _cell_length_c [5.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Zr2Tl3] _chemical_formula_sum '[Zr16 Tl24]' _cell_volume [951.7626] _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 [ Zr Zr0 16 0.0442 0.1999 0.8732 1 Tl Tl1 16 0.0613 0.1055 0.4042 1 Tl Tl2 8 0.0000 0.0000 0.9450 1 ]
ALEX_SCAN
agm002176144
TlBrO
data_[Tl2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.7416] _cell_length_b [4.2306] _cell_length_c [8.8920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TlBrO] _chemical_formula_sum '[Tl2 Br2 O2]' _cell_volume [140.7536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.3802 1 Br Br1 2 0.0000 0.0000 0.8445 1 O O2 2 0.0000 0.0000 0.4641 1 ]
OQMD
1276718
YZrO3
data_[Y4Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0627] _cell_length_b [7.6216] _cell_length_c [5.5231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YZrO3] _chemical_formula_sum '[Y4 Zr4 O12]' _cell_volume [255.2086] _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 0.0735 0.2500 0.9732 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1874 0.5579 0.1783 1 O O3 4 0.0842 0.7500 0.6645 1 ]
OQMD
1259909
HoMnTlO3
data_[Ho4Mn4Tl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1986] _cell_length_b [16.0467] _cell_length_c [7.8481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoMnTlO3] _chemical_formula_sum '[Ho4 Mn4 Tl4 O12]' _cell_volume [402.8264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.3506 0.7500 1 Tl Tl2 4 0.0000 0.3610 0.2500 1 O O3 8 0.0000 0.1235 0.0891 1 O O4 4 0.0000 0.2281 0.7500 1 ]
OQMD
920239
RbGdNb
data_[Rb4Gd4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9037] _cell_length_b [7.9037] _cell_length_c [7.9037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbGdNb] _chemical_formula_sum '[Rb4 Gd4 Nb4]' _cell_volume [493.7254] _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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002840906
InIr2Au
data_[In4Ir8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9676] _cell_length_b [3.9676] _cell_length_c [19.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [InIr2Au] _chemical_formula_sum '[In4 Ir8 Au4]' _cell_volume [301.8803] _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 [ In In0 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.1974 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004647568
Pr6Pd2AuI3
data_[Pr12Pd4Au2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4981] _cell_length_b [12.9858] _cell_length_c [8.4873] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Pd2AuI3] _chemical_formula_sum '[Pr12 Pd4 Au2 I6]' _cell_volume [789.6808] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2352 0.1704 0.1942 1 Pr Pr1 4 0.2238 0.5000 0.1937 1 Pd Pd2 4 0.0000 0.3332 0.0000 1 Au Au3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1651 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001996660
Ba2CaO
data_[Ba6Ca3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9508] _cell_length_b [3.9508] _cell_length_c [32.6762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2CaO] _chemical_formula_sum '[Ba6 Ca3 O3]' _cell_volume [441.7016] _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 0.1192 1 Ca Ca1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
472837
AcMn2Si
data_[Ac4Mn8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6229] _cell_length_b [6.6229] _cell_length_c [6.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcMn2Si] _chemical_formula_sum '[Ac4 Mn8 Si4]' _cell_volume [290.4942] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-633893
NaBe
data_[Na2Be2] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.4921] _cell_length_b [5.5579] _cell_length_c [5.7647] _cell_angle_alpha [105.6570] _cell_angle_beta [99.5696] _cell_angle_gamma [92.5303] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaBe] _chemical_formula_sum '[Na2 Be2]' _cell_volume [75.4804] _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 0.0281 0.8131 0.6854 1 Be Be1 2 0.3206 0.6504 0.1544 1 ]
ALEX_PBE
agm005614838
Ac(HoGa3)2
data_[Ac1Ho2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.4026] _cell_length_b [7.4026] _cell_length_c [4.3201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ac(HoGa3)2] _chemical_formula_sum '[Ac1 Ho2 Ga6]' _cell_volume [205.0197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.3333 0.6667 0.0000 1 Ga Ga2 6 0.0000 0.3378 0.5000 1 ]
ALEX_PBE
agm001279242
TbNdI
data_[Tb1Nd1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8881] _cell_length_b [3.8881] _cell_length_c [7.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TbNdI] _chemical_formula_sum '[Tb1 Nd1 I1]' _cell_volume [101.3609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.3333 0.6667 0.0129 1 Nd Nd1 1 0.6667 0.3333 0.6601 1 I I2 1 0.0000 0.0000 0.3270 1 ]
ALEX_SCAN
agm004053559
BaCa2Tl
data_[Ba4Ca8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3023] _cell_length_b [8.3023] _cell_length_c [8.3023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCa2Tl] _chemical_formula_sum '[Ba4 Ca8 Tl4]' _cell_volume [572.2674] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Ca Ca2 4 0.2500 0.2500 0.2500 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003961723
Ta2BeMo
data_[Ta4Be2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8389] _cell_length_b [3.2410] _cell_length_c [4.5748] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ta2BeMo] _chemical_formula_sum '[Ta4 Be2 Mo2]' _cell_volume [125.1246] _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 2 0.2663 0.5000 0.2818 1 Ta Ta1 2 0.4962 0.5000 0.9919 1 Be Be2 2 0.0068 0.5000 0.5033 1 Mo Mo3 2 0.2307 0.0000 0.7231 1 ]
ALEX_PBE
agm002973618
La2Cu2Ru
data_[La4Cu4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1246] _cell_length_b [7.1246] _cell_length_c [4.2160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Cu2Ru] _chemical_formula_sum '[La4 Cu4 Ru2]' _cell_volume [214.0002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1905 0.6905 0.5000 1 Cu Cu1 4 0.1208 0.3792 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006110524
Ag(NF2)6
data_[Ag3N18F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0080] _cell_length_b [7.0080] _cell_length_c [20.5075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ag(NF2)6] _chemical_formula_sum '[Ag3 N18 F36]' _cell_volume [872.2391] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 3 0.0000 0.0000 0.0000 1 N N1 18 0.0726 0.1452 0.2622 1 F F2 18 0.0735 0.5368 0.7215 1 F F3 18 0.0970 0.5485 0.8676 1 ]
ALEX_PBE
agm004534762
Nd2Al3Zn4Au
data_[Nd2Al3Zn4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2862] _cell_length_b [4.2862] _cell_length_c [10.7516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2Al3Zn4Au] _chemical_formula_sum '[Nd2 Al3 Zn4 Au1]' _cell_volume [197.5197] _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 0.0000 0.5000 0.7543 1 Al Al1 2 0.0000 0.5000 0.1311 1 Al Al2 1 0.0000 0.0000 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.3607 1 Zn Zn4 1 0.0000 0.0000 0.0000 1 Zn Zn5 1 0.5000 0.5000 0.0000 1 Au Au6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001363509
PmNdGaSb
data_[Pm4Nd4Ga4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5966] _cell_length_b [7.5966] _cell_length_c [7.5966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmNdGaSb] _chemical_formula_sum '[Pm4 Nd4 Ga4 Sb4]' _cell_volume [438.3808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001469580
K2RbTaSn
data_[K2Rb1Ta1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6291] _cell_length_b [6.6291] _cell_length_c [6.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2RbTaSn] _chemical_formula_sum '[K2 Rb1 Ta1 Sn1]' _cell_volume [296.5949] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Ta Ta2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001844150
TbNdAl
data_[Tb2Nd2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4964] _cell_length_b [3.4964] _cell_length_c [13.8018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbNdAl] _chemical_formula_sum '[Tb2 Nd2 Al2]' _cell_volume [168.7230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3050 1 Nd Nd1 2 0.0000 0.0000 0.5986 1 Al Al2 2 0.0000 0.0000 0.9464 1 ]
ALEX_PBE
agm004897660
RbDy(AgBr4)2
data_[Rb2Dy2Ag4Br16] 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 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.1415] _cell_length_b [7.1415] _cell_length_c [15.7106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [RbDy(AgBr4)2] _chemical_formula_sum '[Rb2 Dy2 Ag4 Br16]' _cell_volume [801.2489] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 Br Br4 8 0.1295 0.2892 0.0936 1 Br Br5 8 0.1768 0.7950 0.6909 1 ]
ALEX_PBE
agm001046330
LiTbCo
data_[Li4Tb4Co4] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4761] _cell_length_b [3.8444] _cell_length_c [5.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTbCo] _chemical_formula_sum '[Li4 Tb4 Co4]' _cell_volume [243.7348] _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 0.0865 0.5000 0.3160 1 Tb Tb1 4 0.1371 0.0000 0.8521 1 Co Co2 4 0.2374 0.0000 0.3878 1 ]
ALEX_PBE
agm005753028
ZrCo3H
data_[Zr4Co12H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6211] _cell_length_b [5.2260] _cell_length_c [4.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrCo3H] _chemical_formula_sum '[Zr4 Co12 H4]' _cell_volume [217.5208] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1838 0.0000 0.2385 1 Co Co1 8 0.0736 0.2543 0.7530 1 Co Co2 4 0.1485 0.5000 0.2435 1 H H3 2 0.0000 0.0000 0.5000 1 H H4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005640941
Ac4Pm2Y5
data_[Ac8Pm4Y10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0233] _cell_length_b [6.0260] _cell_length_c [6.7712] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3235] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Pm2Y5] _chemical_formula_sum '[Ac8 Pm4 Y10]' _cell_volume [815.6343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0543 0.0000 0.2703 1 Ac Ac1 4 0.1789 0.5000 0.1031 1 Pm Pm2 4 0.0836 0.5000 0.5792 1 Y Y3 4 0.1397 0.0000 0.7877 1 Y Y4 4 0.2444 0.0000 0.3713 1 Y Y5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001532804
TlCu2TeC
data_[Tl1Cu2Te1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7890] _cell_length_b [4.7890] _cell_length_c [7.0596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCu2TeC] _chemical_formula_sum '[Tl1 Cu2 Te1 C1]' _cell_volume [161.9081] _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 [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001117627
Pm2TlO
data_[Pm2Tl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2059] _cell_length_b [3.2059] _cell_length_c [8.1442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2TlO] _chemical_formula_sum '[Pm2 Tl1 O1]' _cell_volume [83.7041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.1939 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005040983
HoThZrN3
data_[Ho2Th2Zr2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9274] _cell_length_b [3.4520] _cell_length_c [8.9090] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoThZrN3] _chemical_formula_sum '[Ho2 Th2 Zr2 N6]' _cell_volume [177.7715] _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 2 0.2308 0.2500 0.9525 1 Th Th1 2 0.3504 0.7500 0.3097 1 Zr Zr2 2 0.1334 0.7500 0.6373 1 N N3 2 0.0482 0.2500 0.1653 1 N N4 2 0.2523 0.2500 0.5080 1 N N5 2 0.4449 0.7500 0.8275 1 ]
ALEX_PBE
agm003632710
LaScTe2
data_[La2Sc2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0886] _cell_length_b [4.0886] _cell_length_c [14.8596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaScTe2] _chemical_formula_sum '[La2 Sc2 Te4]' _cell_volume [248.4050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7500 1 Sc Sc1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.5000 0.1310 1 ]
ALEX_PBE
agm001590458
CsLiBiI2
data_[Cs1Li1Bi1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4021] _cell_length_b [6.4021] _cell_length_c [7.2529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLiBiI2] _chemical_formula_sum '[Cs1 Li1 Bi1 I2]' _cell_volume [297.2771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
OQMD
451579
CaPaRh2
data_[Ca4Pa4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8697] _cell_length_b [6.8697] _cell_length_c [6.8697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaPaRh2] _chemical_formula_sum '[Ca4 Pa4 Rh8]' _cell_volume [324.2016] _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 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003715780
LaZnPt3
data_[La2Zn2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.7555] _cell_length_b [7.7761] _cell_length_c [4.7654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [LaZnPt3] _chemical_formula_sum '[La2 Zn2 Pt6]' _cell_volume [213.2779] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.2354 0.2421 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006056293
Y4HoEr7
data_[Y4Ho1Er7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.7373] _cell_length_b [6.9384] _cell_length_c [8.6548] _cell_angle_alpha [79.2377] _cell_angle_beta [76.5212] _cell_angle_gamma [76.0041] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Y4HoEr7] _chemical_formula_sum '[Y4 Ho1 Er7]' _cell_volume [378.0896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.1870 0.6095 0.3324 1 Y Y1 2 0.3462 0.2309 0.6825 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Er Er3 2 0.1779 0.1081 0.3677 1 Er Er4 2 0.3191 0.7386 0.6732 1 Er Er5 2 0.4792 0.2476 0.0276 1 Er Er6 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006070750
Er4GaIr3
data_[Er4Ga1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7831] _cell_length_b [4.7831] _cell_length_c [7.0938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er4GaIr3] _chemical_formula_sum '[Er4 Ga1 Ir3]' _cell_volume [162.2938] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.2417 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 Ir Ir4 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001752386
MnBePO2
data_[Mn1Be1P1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4336] _cell_length_b [3.4336] _cell_length_c [5.1901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnBePO2] _chemical_formula_sum '[Mn1 Be1 P1 O2]' _cell_volume [61.1904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002594625
ZrScHg3
data_[Zr1Sc1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2046] _cell_length_b [5.2046] _cell_length_c [5.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrScHg3] _chemical_formula_sum '[Zr1 Sc1 Hg3]' _cell_volume [140.9775] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1 Hg Hg2 3 0.0000 0.0000 0.5000 1 ]
OQMD
829252
YbDySn
data_[Yb4Dy4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2720] _cell_length_b [7.2720] _cell_length_c [7.2720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbDySn] _chemical_formula_sum '[Yb4 Dy4 Sn4]' _cell_volume [384.5641] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]