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8.78k
ALEX_PBE
agm005129980
Tm2Ga2Ni5Ge
data_[Tm4Ga4Ni10Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6386] _cell_length_b [9.6386] _cell_length_c [3.2598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tm2Ga2Ni5Ge] _chemical_formula_sum '[Tm4 Ga4 Ni10 Ge2]' _cell_volume [302.8395] _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 [ Tm Tm0 4 0.1750 0.3250 0.0000 1 Ga Ga1 4 0.1254 0.6254 0.0000 1 Ni Ni2 8 0.0496 0.8041 0.5000 1 Ni Ni3 2 0.0000 0.5000 0.5000 1 Ge Ge4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001517087
RbCNO2
data_[Rb1C1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2886] _cell_length_b [5.2886] _cell_length_c [6.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbCNO2] _chemical_formula_sum '[Rb1 C1 N1 O2]' _cell_volume [172.6632] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 C C1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004806246
NaLa(MgHg2)2
data_[Na3La3Mg6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0363] _cell_length_b [5.0363] _cell_length_c [26.6377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaLa(MgHg2)2] _chemical_formula_sum '[Na3 La3 Mg6 Hg12]' _cell_volume [585.1186] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.2446 1 Hg Hg3 6 0.0000 0.0000 0.1268 1 Hg Hg4 6 0.0000 0.0000 0.3848 1 ]
ALEX_PBE
agm005595295
KAg2Cl3
data_[K4Ag8Cl12] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [13.6144] _cell_length_b [8.1419] _cell_length_c [6.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [KAg2Cl3] _chemical_formula_sum '[K4 Ag8 Cl12]' _cell_volume [755.1852] _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 0.1914 0.0378 1 Ag Ag1 8 0.1712 0.3267 0.5178 1 Cl Cl2 8 0.1914 0.3714 0.1357 1 Cl Cl3 4 0.0000 0.1889 0.5673 1 ]
ALEX_PBE
agm004145809
K2AsIr
data_[K4As2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7936] _cell_length_b [10.5917] _cell_length_c [2.8846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2AsIr] _chemical_formula_sum '[K4 As2 Ir2]' _cell_volume [177.0067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005778837
Ac6LaTm
data_[Ac12La2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3987] _cell_length_b [6.4104] _cell_length_c [6.5639] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6LaTm] _chemical_formula_sum '[Ac12 La2 Tm2]' _cell_volume [679.1750] _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 0.1205 0.5000 0.0860 1 Ac Ac1 4 0.1219 0.0000 0.6640 1 Ac Ac2 4 0.2466 0.0000 0.2966 1 La La3 2 0.0000 0.5000 0.5000 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001708643
BiPdI2O
data_[Bi1Pd1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0236] _cell_length_b [6.0236] _cell_length_c [4.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiPdI2O] _chemical_formula_sum '[Bi1 Pd1 I2 O1]' _cell_volume [151.9171] _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 [ Bi Bi0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003457232
Pu(Fe2P)2
data_[Pu2Fe8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.9941] _cell_length_b [6.9941] _cell_length_c [3.6733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Pu(Fe2P)2] _chemical_formula_sum '[Pu2 Fe8 P4]' _cell_volume [179.6868] _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 0.5000 1 Fe Fe1 8 0.0861 0.3452 0.0000 1 P P2 4 0.2169 0.7831 0.0000 1 ]
ALEX_PBE
agm001213417
Mg2GaSi
data_[Mg2Ga1Si1] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3411] _cell_length_b [4.3411] _cell_length_c [3.8995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2GaSi] _chemical_formula_sum '[Mg2 Ga1 Si1]' _cell_volume [73.4871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005875844
Li2TeI8
data_[Li4Te2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6950] _cell_length_b [13.1035] _cell_length_c [7.4775] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2TeI8] _chemical_formula_sum '[Li4 Te2 I16]' _cell_volume [1136.4212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1844 0.0000 0.6934 1 Te Te1 2 0.0000 0.0000 0.0000 1 I I2 8 0.0919 0.1592 0.8214 1 I I3 4 0.0739 0.5000 0.2012 1 I I4 4 0.2295 0.0000 0.3510 1 ]
ALEX_PBE
agm005955267
Al2MoBr8
data_[Al4Mo2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4012] _cell_length_b [10.5513] _cell_length_c [6.0766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2MoBr8] _chemical_formula_sum '[Al4 Mo2 Br16]' _cell_volume [795.0823] _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 [ Al Al0 4 0.1760 0.0000 0.3539 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0856 0.1865 0.2417 1 Br Br3 4 0.1455 0.5000 0.7272 1 Br Br4 4 0.1760 0.0000 0.7519 1 ]
ALEX_PBE
agm005970445
Tb3YBi3
data_[Tb12Y4Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.4263] _cell_length_b [9.4263] _cell_length_c [9.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Tb3YBi3] _chemical_formula_sum '[Tb12 Y4 Bi12]' _cell_volume [837.5825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0723 0.4277 0.5723 1 Tb Tb1 4 0.1770 0.8230 0.3230 1 Tb Tb2 4 0.1772 0.1772 0.1772 1 Y Y3 4 0.0730 0.5730 0.9270 1 Bi Bi4 12 0.0002 0.2505 0.8746 1 ]
ALEX_PBE
agm006056640
HgBi4Pb3
data_[Hg2Bi8Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [25.5505] _cell_length_b [5.9665] _cell_length_c [3.4116] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HgBi4Pb3] _chemical_formula_sum '[Hg2 Bi8 Pb6]' _cell_volume [518.5455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.5000 0.0000 1 Bi Bi1 4 0.1192 0.5000 0.6259 1 Bi Bi2 4 0.2442 0.5000 0.6807 1 Pb Pb3 4 0.1202 0.0000 0.1100 1 Pb Pb4 2 0.0000 0.0000 0.5000 1 ]
OQMD
1283868
Mn(IrSe2)2
data_[Mn8Ir16Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.6192] _cell_length_b [10.6192] _cell_length_c [10.6192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mn(IrSe2)2] _chemical_formula_sum '[Mn8 Ir16 Se32]' _cell_volume [1197.4990] _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 [ Mn Mn0 8 0.0000 0.0000 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 Se Se2 32 0.1108 0.1108 0.3892 1 ]
OQMD
756676
DyZr2
data_[Dy2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.7869] _cell_length_b [5.7869] _cell_length_c [5.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DyZr2] _chemical_formula_sum '[Dy2 Zr4]' _cell_volume [152.9105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.0000 1 Zr Zr1 3 0.0000 0.3146 0.5000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003755356
TlCoCl4
data_[Tl4Co4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.2203] _cell_length_b [15.9301] _cell_length_c [7.4933] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlCoCl4] _chemical_formula_sum '[Tl4 Co4 Cl16]' _cell_volume [803.1666] _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 0.3653 0.7500 1 Co Co1 4 0.0000 0.1132 0.7500 1 Cl Cl2 8 0.0133 0.1937 0.9916 1 Cl Cl3 8 0.2306 0.4620 0.1583 1 ]
ALEX_PBE
agm001303879
AcErInPt
data_[Ac4Er4In4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5724] _cell_length_b [7.5724] _cell_length_c [7.5724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcErInPt] _chemical_formula_sum '[Ac4 Er4 In4 Pt4]' _cell_volume [434.2088] _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 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006071220
Ti4InTe8
data_[Ti12In3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6050] _cell_length_b [7.6050] _cell_length_c [24.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti4InTe8] _chemical_formula_sum '[Ti12 In3 Te24]' _cell_volume [1235.1916] _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 [ Ti Ti0 9 0.0000 0.5000 0.0000 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 In In2 3 -0.0000 -0.0000 0.5000 1 Te Te3 18 0.0014 0.5007 0.7363 1 Te Te4 6 0.0000 0.0000 0.2637 1 ]
OQMD
1569998
Ce2SnSe3
data_[Ce2Sn1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3064] _cell_length_b [4.3064] _cell_length_c [10.6488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce2SnSe3] _chemical_formula_sum '[Ce2 Sn1 Se3]' _cell_volume [171.0235] _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 0.1553 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.3333 0.6667 0.6643 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004186735
FeReTc
data_[Fe2Re2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.6914] _cell_length_b [2.6914] _cell_length_c [11.0993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [FeReTc] _chemical_formula_sum '[Fe2 Re2 Tc2]' _cell_volume [80.3976] _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 [ Fe Fe0 2 0.0000 0.0000 0.0001 1 Re Re1 2 0.0000 0.0000 0.3419 1 Tc Tc2 2 0.0000 0.0000 0.6581 1 ]
ALEX_PBE
agm002649640
AgRh2Br
data_[Ag4Rh8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4539] _cell_length_b [6.4539] _cell_length_c [6.4539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgRh2Br] _chemical_formula_sum '[Ag4 Rh8 Br4]' _cell_volume [268.8196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004750857
KRb2BeP2
data_[K4Rb8Be4P8] 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 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.2671] _cell_length_b [18.8754] _cell_length_c [7.1909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KRb2BeP2] _chemical_formula_sum '[K4 Rb8 Be4 P8]' _cell_volume [986.3780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1862 0.3471 0.5000 1 K K1 4 0.0000 0.0000 0.2500 1 Be Be2 4 0.0000 0.5000 0.2500 1 P P3 8 0.1388 0.5347 0.5000 1 ]
ALEX_PBE
agm001760539
CoSbP2O
data_[Co1Sb1P2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 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 [4.7281] _cell_length_b [4.7281] _cell_length_c [3.5009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoSbP2O] _chemical_formula_sum '[Co1 Sb1 P2 O1]' _cell_volume [78.2617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001388089
PmMgScTl
data_[Pm4Mg4Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4447] _cell_length_b [7.4447] _cell_length_c [7.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmMgScTl] _chemical_formula_sum '[Pm4 Mg4 Sc4 Tl4]' _cell_volume [412.6125] _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 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.7500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001249588
LaPu2Bi
data_[La1Pu2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7864] _cell_length_b [4.7864] _cell_length_c [5.1040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaPu2Bi] _chemical_formula_sum '[La1 Pu2 Bi1]' _cell_volume [116.9309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1565200
EuFe2SiAs
data_[Eu2Fe4Si2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9976] _cell_length_b [3.9976] _cell_length_c [10.1583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [EuFe2SiAs] _chemical_formula_sum '[Eu2 Fe4 Si2 As2]' _cell_volume [162.3360] _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 [ Eu Eu0 2 0.0000 0.0000 0.0005 1 Fe Fe1 4 0.0000 0.5000 0.2529 1 Si Si2 2 0.0000 0.0000 0.3561 1 As As3 2 0.0000 0.0000 0.6375 1 ]
ALEX_PBE
agm002903095
YReAg2
data_[Y4Re4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0441] _cell_length_b [4.0441] _cell_length_c [20.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YReAg2] _chemical_formula_sum '[Y4 Re4 Ag8]' _cell_volume [336.9977] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2285 0.2500 0.1250 1 ]
ALEX_PBE
agm003958538
MgSb2Br
data_[Mg1Sb2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5395] _cell_length_b [5.3908] _cell_length_c [5.4569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgSb2Br] _chemical_formula_sum '[Mg1 Sb2 Br1]' _cell_volume [104.1194] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.0000 1 Br Br3 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm002895358
SrRu2Pt
data_[Sr4Ru8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3071] _cell_length_b [4.3071] _cell_length_c [19.3746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrRu2Pt] _chemical_formula_sum '[Sr4 Ru8 Pt4]' _cell_volume [359.4185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Ru Ru1 8 0.1113 0.2500 0.1250 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002965282
Ca2Ge2I
data_[Ca4Ge4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3776] _cell_length_b [8.3776] _cell_length_c [4.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca2Ge2I] _chemical_formula_sum '[Ca4 Ge4 I2]' _cell_volume [298.8755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1780 0.3220 0.0000 1 Ge Ge1 4 0.0996 0.5996 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003557224
MnNb3S4
data_[Mn2Nb6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.5362] _cell_length_b [7.2268] _cell_length_c [5.1775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [MnNb3S4] _chemical_formula_sum '[Mn2 Nb6 S8]' _cell_volume [281.9812] _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 [ Mn Mn0 2 0.0000 0.3457 0.4168 1 Nb Nb1 4 0.2410 0.8451 0.6043 1 Nb Nb2 2 0.0000 0.6902 0.0878 1 S S3 4 0.2085 0.1788 0.5983 1 S S4 2 0.0000 0.3541 0.0154 1 S S5 2 0.0000 0.6238 0.5901 1 ]
ALEX_PBE
agm003559680
Y4HgTe3
data_[Y8Hg2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9664] _cell_length_b [12.3588] _cell_length_c [4.2425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y4HgTe3] _chemical_formula_sum '[Y8 Hg2 Te6]' _cell_volume [470.1262] _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 0.0000 0.2423 0.5000 1 Y Y1 4 0.2388 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002706047
Zn2GeN
data_[Zn8Ge4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1084] _cell_length_b [6.1084] _cell_length_c [6.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2GeN] _chemical_formula_sum '[Zn8 Ge4 N4]' _cell_volume [227.9212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
OQMD
514063
LaCuHg2
data_[La4Cu4Hg8] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2032] _cell_length_b [7.2032] _cell_length_c [7.2032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaCuHg2] _chemical_formula_sum '[La4 Cu4 Hg8]' _cell_volume [373.7530] _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 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005668417
Ac12Ru2Pt5
data_[Ac24Ru4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9484] _cell_length_b [8.4704] _cell_length_c [10.5472] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac12Ru2Pt5] _chemical_formula_sum '[Ac24 Ru4 Pt10]' _cell_volume [1367.1992] _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 8 0.1321 0.2490 0.0168 1 Ac Ac1 8 0.1830 0.2571 0.6485 1 Ac Ac2 4 0.0374 0.5000 0.3318 1 Ac Ac3 4 0.0586 0.0000 0.3318 1 Ru Ru4 4 0.0000 0.2416 0.5000 1 Pt Pt5 4 0.2146 0.5000 0.8855 1 Pt Pt6 4 0.2403 0.5000 0.4813 1 Pt Pt7 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002514720
Li3TlNi
data_[Li3Tl1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4889] _cell_length_b [4.4889] _cell_length_c [4.4889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3TlNi] _chemical_formula_sum '[Li3 Tl1 Ni1]' _cell_volume [90.4509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002226949
SrGa3Ni
data_[Sr2Ga6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1867] _cell_length_b [4.1867] _cell_length_c [10.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrGa3Ni] _chemical_formula_sum '[Sr2 Ga6 Ni2]' _cell_volume [186.0488] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3763 1 Ga Ga2 2 0.0000 0.5000 0.7500 1 Ni Ni3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004241724
RePb2Au
data_[Re2Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5277] _cell_length_b [4.5277] _cell_length_c [8.2787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [RePb2Au] _chemical_formula_sum '[Re2 Pb4 Au2]' _cell_volume [169.7137] _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 [ Re Re0 2 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-30324
Mg5(Si8Pt5)2
data_[Mg20Si64Pt40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [12.6935] _cell_length_b [12.6935] _cell_length_c [12.6935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg5(Si8Pt5)2] _chemical_formula_sum '[Mg20 Si64 Pt40]' _cell_volume [2045.2395] _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 16 0.1558 0.1558 0.6558 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Si Si2 48 0.0443 0.1836 0.1836 1 Si Si3 16 0.0726 0.4274 0.0726 1 Pt Pt4 24 0.0000 0.0000 0.2679 1 Pt Pt5 16 0.1267 0.1267 0.8733 1 ]
ALEX_PBE
agm001006933
AgBO
data_[Ag4B4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6788] _cell_length_b [2.5950] _cell_length_c [7.9535] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AgBO] _chemical_formula_sum '[Ag4 B4 O4]' _cell_volume [166.2279] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1854 0.5000 0.1068 1 B B1 4 0.2341 0.5000 0.5990 1 O O2 4 0.1471 0.0000 0.4777 1 ]
MP
mp-1237207
SrH6(CO3)2
data_[Sr4H24C8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.2125] _cell_length_b [7.4669] _cell_length_c [12.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [SrH6(CO3)2] _chemical_formula_sum '[Sr4 H24 C8 O24]' _cell_volume [657.6597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1928 0.7556 0.0720 1 H H1 4 0.0280 0.2983 0.0784 1 H H2 4 0.0310 0.5447 0.5708 1 H H3 4 0.0895 0.9405 0.8423 1 H H4 4 0.1289 0.0464 0.2436 1 H H5 4 0.1331 0.5140 0.8098 1 H H6 4 0.2040 0.8875 0.6671 1 C C7 4 0.0437 0.8588 0.4926 1 C C8 4 0.2133 0.4765 0.3126 1 O O9 4 0.0150 0.9214 0.9096 1 O O10 4 0.0513 0.0290 0.4969 1 O O11 4 0.1117 0.7537 0.5637 1 O O12 4 0.1225 0.5629 0.2409 1 O O13 4 0.1442 0.3800 0.3879 1 O O14 4 0.2422 0.9829 0.7203 1 ]
ALEX_PBE
agm003963207
LaSbAu2
data_[La1Sb1Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7777] _cell_length_b [3.7777] _cell_length_c [6.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSbAu2] _chemical_formula_sum '[La1 Sb1 Au2]' _cell_volume [98.2071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.4716 1 Sb Sb1 1 0.5000 0.5000 0.8044 1 Au Au2 1 0.0000 0.0000 0.9962 1 Au Au3 1 0.5000 0.5000 0.2278 1 ]
ALEX_PBE
agm002822214
GaCu2Ag
data_[Ga4Cu8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9526] _cell_length_b [6.9526] _cell_length_c [5.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaCu2Ag] _chemical_formula_sum '[Ga4 Cu8 Ag4]' _cell_volume [251.2684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.2306 0.7500 0.1250 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005680927
Cs2In5Pb12
data_[Cs6In15Pb36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.4373] _cell_length_b [11.4373] _cell_length_c [17.1474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2In5Pb12] _chemical_formula_sum '[Cs6 In15 Pb36]' _cell_volume [1942.5640] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.3441 1 In In1 9 0.0000 0.5000 0.5000 1 In In2 6 0.0000 0.0000 0.0982 1 Pb Pb3 18 0.0000 0.2914 0.0000 1 Pb Pb4 18 0.0060 0.5030 0.8495 1 ]
ALEX_PBE
agm001158746
ZrPaBi2
data_[Zr1Pa1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7524] _cell_length_b [3.7524] _cell_length_c [7.4200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrPaBi2] _chemical_formula_sum '[Zr1 Pa1 Bi2]' _cell_volume [104.4783] _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 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.2376 1 ]
ALEX_PBE
agm003693146
Pr12In6Hg
data_[Pr36In18Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.5332] _cell_length_b [14.5332] _cell_length_c [10.1516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr12In6Hg] _chemical_formula_sum '[Pr36 In18 Hg3]' _cell_volume [1856.9071] _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 0.0516 0.2489 0.9056 1 Pr Pr1 18 0.0542 0.2026 0.2623 1 In In2 18 0.0626 0.2377 0.5782 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004799949
TbMg(AlAg2)2
data_[Tb3Mg3Al6Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5668] _cell_length_b [4.5668] _cell_length_c [25.4848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbMg(AlAg2)2] _chemical_formula_sum '[Tb3 Mg3 Al6 Ag12]' _cell_volume [460.2849] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Al Al2 6 0.0000 0.0000 0.2481 1 Ag Ag3 6 0.0000 0.0000 0.1294 1 Ag Ag4 6 0.0000 0.0000 0.3942 1 ]
ALEX_PBE
agm003071194
CaTaH
data_[Ca4Ta4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3673] _cell_length_b [3.7310] _cell_length_c [18.2707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaTaH] _chemical_formula_sum '[Ca4 Ta4 H4]' _cell_volume [229.5389] _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 2 0.0000 0.0000 0.0310 1 Ca Ca1 2 0.0000 0.0000 0.2254 1 Ta Ta2 2 0.0000 0.0000 0.4061 1 Ta Ta3 2 0.0000 0.0000 0.8492 1 H H4 2 0.0000 0.0000 0.7413 1 H H5 2 0.0000 0.5000 0.6301 1 ]
ALEX_PBE
agm003291325
Y7Mg3
data_[Y14Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [10.0714] _cell_length_b [10.0714] _cell_length_c [7.0584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Y7Mg3] _chemical_formula_sum '[Y14 Mg6]' _cell_volume [620.0422] _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 6 0.0643 0.5322 0.3276 1 Y Y1 6 0.1234 0.2468 0.0714 1 Y Y2 2 0.3333 0.6667 0.9749 1 Mg Mg3 6 0.2143 0.4286 0.6400 1 ]
ALEX_PBE
agm005949031
Dy4ScZn3
data_[Dy12Sc3Zn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0763] _cell_length_b [5.0763] _cell_length_c [25.7741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy4ScZn3] _chemical_formula_sum '[Dy12 Sc3 Zn9]' _cell_volume [575.1777] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.1299 1 Dy Dy1 6 0.0000 0.0000 0.3854 1 Sc Sc2 3 0.0000 0.0000 0.0000 1 Zn Zn3 6 0.0000 0.0000 0.2623 1 Zn Zn4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005873005
Pr4Nd2Dy
data_[Pr32Nd16Dy8] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [12.2411] _cell_length_b [24.6672] _cell_length_c [6.5721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Pr4Nd2Dy] _chemical_formula_sum '[Pr32 Nd16 Dy8]' _cell_volume [1984.4571] _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 [ Pr Pr0 16 0.0486 0.4300 0.4146 1 Pr Pr1 16 0.0626 0.3564 0.8868 1 Nd Nd2 16 0.0226 0.2859 0.3664 1 Dy Dy3 8 0.0000 0.0000 0.4182 1 ]
ALEX_SCAN
agm004328444
ZrRe2As
data_[Zr2Re4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2311] _cell_length_b [4.9055] _cell_length_c [8.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrRe2As] _chemical_formula_sum '[Zr2 Re4 As2]' _cell_volume [130.6909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.5000 0.2312 1 As As2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002692818
LiMgF2
data_[Li4Mg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7706] _cell_length_b [5.7706] _cell_length_c [5.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiMgF2] _chemical_formula_sum '[Li4 Mg4 F8]' _cell_volume [192.1598] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003197347
Fe2Tc
data_[Fe8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6490] _cell_length_b [4.3846] _cell_length_c [4.0050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Fe2Tc] _chemical_formula_sum '[Fe8 Tc4]' _cell_volume [134.3175] _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 [ Fe Fe0 8 0.1738 0.3363 0.7500 1 Tc Tc1 4 0.0000 0.1850 0.2500 1 ]
MP
mp-1201325
Rb5Nd2N11O34
data_[Rb20Nd8N44O136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0256] _cell_length_b [14.9080] _cell_length_c [14.5662] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb5Nd2N11O34] _chemical_formula_sum '[Rb20 Nd8 N44 O136]' _cell_volume [3306.1762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1726 0.3850 0.9716 1 Rb Rb1 8 0.1851 0.0806 0.2660 1 Rb Rb2 4 0.0000 0.3663 0.2500 1 Nd Nd3 8 0.0910 0.2019 0.6184 1 N N4 8 0.0903 0.3827 0.7204 1 N N5 8 0.0941 0.1700 0.0249 1 N N6 8 0.1080 0.3589 0.4914 1 N N7 8 0.1597 0.0678 0.5034 1 N N8 8 0.2295 0.3425 0.2330 1 N N9 4 0.0000 0.0983 0.7500 1 O O10 8 0.0245 0.3616 0.6482 1 O O11 8 0.0297 0.0576 0.6910 1 O O12 8 0.0314 0.1276 0.0403 1 O O13 8 0.0422 0.3061 0.4631 1 O O14 8 0.0778 0.2121 0.9442 1 O O15 8 0.1022 0.4599 0.7545 1 O O16 8 0.1153 0.4253 0.4424 1 O O17 8 0.1459 0.3199 0.7569 1 O O18 8 0.1472 0.1490 0.4747 1 O O19 8 0.1539 0.0505 0.5876 1 O O20 8 0.1572 0.3630 0.1741 1 O O21 8 0.1659 0.3405 0.5719 1 O O22 8 0.1694 0.1730 0.0849 1 O O23 8 0.1759 0.0078 0.4521 1 O O24 8 0.1982 0.1320 0.7793 1 O O25 8 0.2350 0.2957 0.3082 1 O O26 4 0.0000 0.1561 0.2500 1 O O27 4 0.0000 0.1842 0.7500 1 ]
ALEX_PBE
agm004683421
Na3Ac3MoO8
data_[Na9Ac9Mo3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3505] _cell_length_b [7.3505] _cell_length_c [16.7540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Ac3MoO8] _chemical_formula_sum '[Na9 Ac9 Mo3 O24]' _cell_volume [783.9469] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Ac Ac1 9 0.0000 0.5000 0.0000 1 Mo Mo2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0391 0.5196 0.7346 1 O O4 6 0.0000 0.0000 0.2586 1 ]
ALEX_PBE
agm003847830
InAuSe2
data_[In4Au4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0071] _cell_length_b [7.0071] _cell_length_c [7.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InAuSe2] _chemical_formula_sum '[In4 Au4 Se8]' _cell_volume [344.0435] _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 Au Au1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1545419
CeTm(BeSi)2
data_[Ce1Tm1Be2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9125] _cell_length_b [3.9125] _cell_length_c [8.2965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CeTm(BeSi)2] _chemical_formula_sum '[Ce1 Tm1 Be2 Si2]' _cell_volume [109.9836] _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 1 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Be Be2 2 0.3333 0.6667 0.7665 1 Si Si3 2 0.3333 0.6667 0.2332 1 ]
ALEX_PBE
agm005934546
DyMn2Fe9
data_[Dy2Mn4Fe18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0489] _cell_length_b [8.0489] _cell_length_c [4.7833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [DyMn2Fe9] _chemical_formula_sum '[Dy2 Mn4 Fe18]' _cell_volume [309.8851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.1182 0.3818 0.0000 1 Fe Fe2 8 0.0684 0.2129 0.5000 1 Fe Fe3 8 0.1764 0.6764 0.2344 1 Fe Fe4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003590330
Nd(GaNi3)4
data_[Nd2Ga8Ni24] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.9614] _cell_length_b [7.9614] _cell_length_c [7.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Nd(GaNi3)4] _chemical_formula_sum '[Nd2 Ga8 Ni24]' _cell_volume [504.6249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.1486 0.3571 1 ]
ALEX_PBE
agm003313218
Cd5(PtAu)2
data_[Cd20Pt8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [14.1412] _cell_length_b [7.2302] _cell_length_c [7.2279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Cd5(PtAu)2] _chemical_formula_sum '[Cd20 Pt8 Au8]' _cell_volume [739.0081] _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 [ Cd Cd0 16 0.1465 0.1696 0.3323 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.1992 0.0000 0.0000 1 Au Au3 8 0.0000 0.1356 0.6350 1 ]
MP
mp-1215357
ZrAlCo
data_[Zr8Al8Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [8.1676] _cell_length_b [5.2180] _cell_length_c [8.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ZrAlCo] _chemical_formula_sum '[Zr8 Al8 Co8]' _cell_volume [379.3409] _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 4 0.1727 0.0000 0.3304 1 Zr Zr1 4 0.2887 0.0000 0.6657 1 Al Al2 4 0.2343 0.0000 0.0069 1 Al Al3 4 0.5000 0.2452 0.4116 1 Co Co4 4 0.0000 0.2385 0.5876 1 Co Co5 2 0.0000 0.0000 0.8303 1 Co Co6 2 0.5000 0.0000 0.1669 1 ]
ALEX_PBE
agm002963883
Y2Pb2Br
data_[Y4Pb4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0436] _cell_length_b [8.0436] _cell_length_c [4.5255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Pb2Br] _chemical_formula_sum '[Y4 Pb4 Br2]' _cell_volume [292.7986] _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 0.1713 0.3287 0.0000 1 Pb Pb1 4 0.1325 0.6325 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003618935
Rb2SiAs
data_[Rb8Si4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.1849] _cell_length_b [9.2519] _cell_length_c [7.3465] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2SiAs] _chemical_formula_sum '[Rb8 Si4 As4]' _cell_volume [671.8559] _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 0.2613 0.1010 0.8119 1 Rb Rb1 4 0.2626 0.6142 0.8835 1 Si Si2 4 0.0407 0.6258 0.4762 1 As As3 4 0.0277 0.1649 0.3628 1 ]
ALEX_PBE
agm003642041
Nd5Dy4Cd
data_[Nd5Dy4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6407] _cell_length_b [3.6407] _cell_length_c [24.4924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd5Dy4Cd] _chemical_formula_sum '[Nd5 Dy4 Cd1]' _cell_volume [324.6392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.0876 1 Nd Nd1 2 0.5000 0.5000 0.2941 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Dy Dy3 2 0.0000 0.0000 0.1910 1 Dy Dy4 2 0.0000 0.0000 0.3970 1 Cd Cd5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003705452
LiCdHg3
data_[Li8Cd8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.3184] _cell_length_b [10.5778] _cell_length_c [5.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [LiCdHg3] _chemical_formula_sum '[Li8 Cd8 Hg24]' _cell_volume [950.3207] _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 [ Li Li0 8 0.0000 0.2299 0.5491 1 Cd Cd1 8 0.2500 0.0658 0.2500 1 Hg Hg2 16 0.1483 0.1815 0.8185 1 Hg Hg3 8 0.0000 0.0297 0.2490 1 ]
ALEX_PBE
agm002822211
CsCu2Os
data_[Cs4Cu8Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.7638] _cell_length_b [5.7638] _cell_length_c [14.9010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CsCu2Os] _chemical_formula_sum '[Cs4 Cu8 Os4]' _cell_volume [495.0250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.0000 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005910823
Y2SnSe4
data_[Y4Sn2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6588] _cell_length_b [4.1572] _cell_length_c [7.1995] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4860] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2SnSe4] _chemical_formula_sum '[Y4 Sn2 Se8]' _cell_volume [423.0573] _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 0.2321 0.5000 0.7213 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1311 0.0000 0.4527 1 Se Se3 4 0.1429 0.5000 0.9962 1 ]
ALEX_PBE
agm005670428
Pu2P7Rh12
data_[Pu2P7Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.5974] _cell_length_b [9.5974] _cell_length_c [3.8910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pu2P7Rh12] _chemical_formula_sum '[Pu2 P7 Rh12]' _cell_volume [310.3822] _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 [ Pu Pu0 2 0.3333 0.6667 0.2480 1 P P1 6 0.1202 0.4065 0.7453 1 P P2 1 0.0000 0.0000 0.0000 1 Rh Rh3 6 0.0623 0.6172 0.7493 1 Rh Rh4 6 0.1076 0.8481 0.2507 1 ]
ALEX_PBE
agm004849102
CaTb2CeBi4
data_[Ca1Tb2Ce1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8349] _cell_length_b [4.5462] _cell_length_c [7.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaTb2CeBi4] _chemical_formula_sum '[Ca1 Tb2 Ce1 Bi4]' _cell_volume [265.6781] _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 0.0000 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Ce Ce3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2448 0.5000 0.2450 1 Bi Bi5 2 0.2494 0.0000 0.7539 1 ]
OQMD
1083694
MnAsRuO
data_[Mn2As2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7862] _cell_length_b [3.7862] _cell_length_c [7.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MnAsRuO] _chemical_formula_sum '[Mn2 As2 Ru2 O2]' _cell_volume [105.2488] _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 [ Mn Mn0 2 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.2529 1 Ru Ru2 2 0.0000 0.5000 0.8320 1 O O3 2 0.0000 0.0000 0.0000 1 ]
OQMD
451802
NiPtRh2
data_[Ni4Pt4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0769] _cell_length_b [6.0769] _cell_length_c [6.0769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiPtRh2] _chemical_formula_sum '[Ni4 Pt4 Rh8]' _cell_volume [224.4137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004861881
ZrSc2UC4
data_[Zr1Sc2U1C4] 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 U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7944] _cell_length_b [3.4081] _cell_length_c [5.8924] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ZrSc2UC4] _chemical_formula_sum '[Zr1 Sc2 U1 C4]' _cell_volume [109.5695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.0000 0.5000 1 Sc Sc2 1 0.5000 0.5000 0.0000 1 U U3 1 0.0000 0.5000 0.5000 1 C C4 2 0.2358 0.0000 0.7436 1 C C5 2 0.2400 0.5000 0.2538 1 ]
MP
mp-1200069
Cu2MoSeO7
data_[Cu8Mo4Se4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.3433] _cell_length_b [9.1584] _cell_length_c [8.4719] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cu2MoSeO7] _chemical_formula_sum '[Cu8 Mo4 Se4 O28]' _cell_volume [626.7722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.3121 0.0065 0.3819 1 Cu Cu1 4 0.3148 0.0064 0.0265 1 Mo Mo2 4 0.1230 0.7093 0.1578 1 Se Se3 4 0.3161 0.1719 0.7051 1 O O4 4 0.0946 0.2286 0.3921 1 O O5 4 0.1767 0.6090 0.9975 1 O O6 4 0.1841 0.6043 0.3407 1 O O7 4 0.2201 0.6053 0.6806 1 O O8 4 0.3810 0.1426 0.2197 1 O O9 4 0.4339 0.1072 0.5775 1 O O10 4 0.4343 0.1125 0.8931 1 ]
ALEX_PBE
agm004646425
Cs3Zr(Te3Pb)2
data_[Cs6Zr2Te12Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0032] _cell_length_b [13.8480] _cell_length_c [9.2328] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Zr(Te3Pb)2] _chemical_formula_sum '[Cs6 Zr2 Te12 Pb4]' _cell_volume [979.8960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1755 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Zr Zr2 2 0.0000 0.0000 0.0000 1 Te Te3 8 0.2150 0.1529 0.1874 1 Te Te4 4 0.2404 0.0000 0.8089 1 Pb Pb5 4 0.0000 0.3346 0.0000 1 ]
OQMD
1603298
Yb5F
data_[Yb5F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.9351] _cell_length_b [6.9351] _cell_length_c [6.2994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Yb5F] _chemical_formula_sum '[Yb5 F1]' _cell_volume [262.3846] _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 [ Yb Yb0 3 0.0000 0.5000 0.5000 1 Yb Yb1 2 0.3333 0.6667 0.0000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002464462
CuReRu3
data_[Cu1Re1Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6645] _cell_length_b [4.6645] _cell_length_c [4.6645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuReRu3] _chemical_formula_sum '[Cu1 Re1 Ru3]' _cell_volume [101.4875] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ru Ru2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003994798
ReNiHg2
data_[Re2Ni2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7987] _cell_length_b [2.8488] _cell_length_c [16.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ReNiHg2] _chemical_formula_sum '[Re2 Ni2 Hg4]' _cell_volume [132.7893] _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 [ Re Re0 2 0.5000 0.0000 0.8340 1 Ni Ni1 2 0.0000 0.0000 0.4240 1 Hg Hg2 2 0.0000 0.0000 0.2019 1 Hg Hg3 2 0.5000 0.0000 0.0411 1 ]
ALEX_PBE
agm004458932
BiPb
data_[Bi6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.8367] _cell_length_b [8.8367] _cell_length_c [8.8367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [BiPb] _chemical_formula_sum '[Bi6 Pb6]' _cell_volume [690.0346] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 6 0.0000 0.5000 0.2500 1 Pb Pb1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm001504058
CdCNCl2
data_[Cd1C1N1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4491] _cell_length_b [4.4491] _cell_length_c [4.5326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdCNCl2] _chemical_formula_sum '[Cd1 C1 N1 Cl2]' _cell_volume [89.7203] _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 [ Cd Cd0 1 0.0000 0.0000 0.5000 1 C C1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003503716
Ba6Cd2N
data_[Ba12Cd4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4397] _cell_length_b [4.6034] _cell_length_c [13.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6Cd2N] _chemical_formula_sum '[Ba12 Cd4 N2]' _cell_volume [887.0540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0264 0.0000 0.8122 1 Ba Ba1 4 0.1500 0.5000 0.5591 1 Ba Ba2 4 0.1711 0.0000 0.0975 1 Cd Cd3 4 0.1734 0.5000 0.3058 1 N N4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004088825
Cd2CoHg
data_[Cd6Co3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9778] _cell_length_b [2.9778] _cell_length_c [28.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cd2CoHg] _chemical_formula_sum '[Cd6 Co3 Hg3]' _cell_volume [215.9814] _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 [ Cd Cd0 3 0.0000 0.0000 0.0003 1 Cd Cd1 3 0.0000 0.0000 0.7601 1 Co Co2 3 0.0000 0.0000 0.4997 1 Hg Hg3 3 0.0000 0.0000 0.2399 1 ]
ALEX_PBE
agm005213094
SmYNO
data_[Sm2Y2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2033] _cell_length_b [3.2047] _cell_length_c [11.9026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SmYNO] _chemical_formula_sum '[Sm2 Y2 N2 O2]' _cell_volume [122.1893] _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 0.0000 0.6806 1 Y Y1 2 0.0000 0.5000 0.9232 1 N N2 2 0.0000 0.5000 0.3368 1 O O3 2 0.0000 0.0000 0.0803 1 ]
ALEX_PBE
agm003568782
Sm3NpSe6
data_[Sm9Np3Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3713] _cell_length_b [7.3713] _cell_length_c [19.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Sm3NpSe6] _chemical_formula_sum '[Sm9 Np3 Se18]' _cell_volume [932.6870] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.1506 1 Sm Sm1 3 0.0000 0.0000 0.3497 1 Sm Sm2 3 0.0000 0.0000 0.6507 1 Np Np3 3 0.0000 0.0000 0.8483 1 Se Se4 9 0.0005 0.6991 0.7500 1 Se Se5 9 0.0324 0.3632 0.9169 1 ]
ALEX_PBE
agm001264420
KSnHg
data_[K1Sn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.1846] _cell_length_b [5.1846] _cell_length_c [4.0425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KSnHg] _chemical_formula_sum '[K1 Sn1 Hg1]' _cell_volume [94.1041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.5000 1 Sn Sn1 1 0.3333 0.6667 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005661762
Pr2TlRh
data_[Pr8Tl4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9931] _cell_length_b [14.9612] _cell_length_c [7.5722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr2TlRh] _chemical_formula_sum '[Pr8 Tl4 Rh4]' _cell_volume [452.3738] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.3595 0.5001 1 Tl Tl1 4 0.0000 0.0016 0.2500 1 Rh Rh2 4 0.0000 0.2016 0.2500 1 ]
ALEX_PBE
agm005130272
Ho2TlGe2Rh5
data_[Ho4Tl2Ge4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 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 [9.8385] _cell_length_b [9.8385] _cell_length_c [3.6375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2TlGe2Rh5] _chemical_formula_sum '[Ho4 Tl2 Ge4 Rh10]' _cell_volume [352.0957] _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 4 0.1747 0.3253 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1229 0.6229 0.0000 1 Rh Rh3 8 0.0696 0.7861 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004429476
LaRu2Br
data_[La1Ru2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9852] _cell_length_b [3.9852] _cell_length_c [4.7782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaRu2Br] _chemical_formula_sum '[La1 Ru2 Br1]' _cell_volume [75.8855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003573338
Li(Ni2Ge)3
data_[Li4Ni24Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.2265] _cell_length_b [10.8156] _cell_length_c [5.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li(Ni2Ge)3] _chemical_formula_sum '[Li4 Ni24 Ge12]' _cell_volume [523.8988] _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 0.2122 0.0607 1 Ni Ni1 8 0.2049 0.4563 0.6251 1 Ni Ni2 8 0.2462 0.3119 0.2998 1 Ni Ni3 4 0.0000 0.0363 0.7594 1 Ni Ni4 4 0.0000 0.2759 0.6027 1 Ge Ge5 8 0.1674 0.1212 0.4429 1 Ge Ge6 4 0.0000 0.4358 0.3270 1 ]
ALEX_PBE
agm003581592
Nd7YSc3
data_[Nd14Y2Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8523] _cell_length_b [10.8107] _cell_length_c [11.4020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd7YSc3] _chemical_formula_sum '[Nd14 Y2 Sc6]' _cell_volume [721.3747] _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 0.0000 0.3116 0.2904 1 Nd Nd1 4 0.0000 0.1951 0.0000 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.0000 0.5000 0.0000 1 Sc Sc4 4 0.0000 0.0000 0.2118 1 Sc Sc5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003650121
LaDy5In4
data_[La1Dy5In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5565] _cell_length_b [3.5565] _cell_length_c [22.1608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaDy5In4] _chemical_formula_sum '[La1 Dy5 In4]' _cell_volume [280.3009] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.5000 0.5000 0.1209 1 Dy Dy2 2 0.5000 0.5000 0.3099 1 Dy Dy3 1 0.5000 0.5000 0.5000 1 In In4 2 0.0000 0.0000 0.2142 1 In In5 2 0.0000 0.0000 0.4048 1 ]
OQMD
1212548
Ga2CuSn2
data_[Ga4Cu2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7314] _cell_length_b [3.7314] _cell_length_c [15.2843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga2CuSn2] _chemical_formula_sum '[Ga4 Cu2 Sn4]' _cell_volume [212.8130] _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 [ Ga Ga0 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.4036 1 ]
ALEX_PBE
agm001506034
HfTlCoIr2
data_[Hf1Tl1Co1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6080] _cell_length_b [4.6080] _cell_length_c [4.5472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTlCoIr2] _chemical_formula_sum '[Hf1 Tl1 Co1 Ir2]' _cell_volume [96.5547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001268853
AcZnAs
data_[Ac1Zn1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3777] _cell_length_b [4.3777] _cell_length_c [4.6379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcZnAs] _chemical_formula_sum '[Ac1 Zn1 As1]' _cell_volume [76.9737] _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 0.3333 0.6667 0.3502 1 Zn Zn1 1 0.6667 0.3333 0.7571 1 As As2 1 0.0000 0.0000 0.8927 1 ]
ALEX_PBE
agm002262532
TmBrCl
data_[Tm4Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4644] _cell_length_b [3.7436] _cell_length_c [14.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TmBrCl] _chemical_formula_sum '[Tm4 Br4 Cl4]' _cell_volume [357.3027] _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 [ Tm Tm0 4 0.2413 0.7500 0.5003 1 Br Br1 4 0.0854 0.2500 0.6265 1 Cl Cl2 4 0.0814 0.7500 0.8935 1 ]
ALEX_PBE
agm001519053
LiCaSi2Cl
data_[Li1Ca1Si2Cl1] 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 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2991] _cell_length_b [4.2991] _cell_length_c [5.9683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCaSi2Cl] _chemical_formula_sum '[Li1 Ca1 Si2 Cl1]' _cell_volume [110.3073] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003386264
Zn2SbAu10
data_[Zn8Sb4Au40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.6417] _cell_length_b [12.8517] _cell_length_c [13.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Zn2SbAu10] _chemical_formula_sum '[Zn8 Sb4 Au40]' _cell_volume [984.0741] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Au Au2 16 0.0000 0.1121 0.3958 1 Au Au3 16 0.0000 0.1746 0.1622 1 Au Au4 8 0.2500 0.0000 0.2500 1 ]
ALEX_PBE
agm005987854
Ba3TiBi3
data_[Ba24Ti8Bi24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [21.6272] _cell_length_b [7.4749] _cell_length_c [14.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba3TiBi3] _chemical_formula_sum '[Ba24 Ti8 Bi24]' _cell_volume [2357.5486] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1748 0.1937 0.6326 1 Ba Ba1 8 0.0000 0.1805 0.3452 1 Ti Ti2 8 0.0823 0.0000 0.0000 1 Bi Bi3 16 0.1588 0.1962 0.8821 1 Bi Bi4 8 0.0000 0.2201 0.1000 1 ]
ALEX_PBE
agm003399983
Sr(CaHg)2
data_[Sr2Ca4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1765] _cell_length_b [5.4704] _cell_length_c [10.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6129] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr(CaHg)2] _chemical_formula_sum '[Sr2 Ca4 Hg4]' _cell_volume [340.1033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.1142 0.2500 0.2601 1 Ca Ca1 2 0.3256 0.7500 0.0229 1 Ca Ca2 2 0.3474 0.2500 0.6252 1 Hg Hg3 2 0.1557 0.2500 0.9086 1 Hg Hg4 2 0.1653 0.7500 0.4609 1 ]
ALEX_SCAN
agm004062984
Sc2NiAs
data_[Sc2Ni1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7454] _cell_length_b [3.7454] _cell_length_c [5.3284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2NiAs] _chemical_formula_sum '[Sc2 Ni1 As1]' _cell_volume [74.7462] _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 0.9021 1 Sc Sc1 1 0.5000 0.5000 0.3347 1 Ni Ni2 1 0.5000 0.5000 0.8596 1 As As3 1 0.0000 0.0000 0.4036 1 ]