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8.78k
ALEX_PBE
agm004995628
CsKH2Au
data_[Cs4K4H8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [9.8330] _cell_length_b [14.1868] _cell_length_c [4.8610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [CsKH2Au] _chemical_formula_sum '[Cs4 K4 H8 Au4]' _cell_volume [678.1091] _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 0.2500 0.3404 1 K K1 4 0.2500 0.0000 0.0000 1 H H2 8 0.0000 0.0744 0.7649 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1431064
Cs3CdF6
data_[Cs12Cd4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.3672] _cell_length_b [9.3672] _cell_length_c [9.3672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs3CdF6] _chemical_formula_sum '[Cs12 Cd4 F24]' _cell_volume [821.9175] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Cs Cs1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2265 1 ]
MP
mp-4377
K2TbF6
data_[K8Tb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9969] _cell_length_b [11.4977] _cell_length_c [7.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6256] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2TbF6] _chemical_formula_sum '[K8 Tb4 F24]' _cell_volume [597.2302] _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 8 0.0248 0.3386 0.5015 1 Tb Tb1 4 0.0000 0.0384 0.7500 1 F F2 8 0.0446 0.1060 0.4564 1 F F3 8 0.1920 0.4849 0.7906 1 F F4 8 0.2047 0.1935 0.7758 1 ]
OQMD
397809
SmTmTe2
data_[Sm4Tm4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5893] _cell_length_b [7.5893] _cell_length_c [7.5893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmTmTe2] _chemical_formula_sum '[Sm4 Tm4 Te8]' _cell_volume [437.1166] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001403530
GdLuMnHg
data_[Gd4Lu4Mn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2400] _cell_length_b [7.2400] _cell_length_c [7.2400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuMnHg] _chemical_formula_sum '[Gd4 Lu4 Mn4 Hg4]' _cell_volume [379.4985] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004092705
Cd2InCo
data_[Cd4In2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9136] _cell_length_b [4.5286] _cell_length_c [12.5957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cd2InCo] _chemical_formula_sum '[Cd4 In2 Co2]' _cell_volume [166.1965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.9950 1 Cd Cd1 2 0.0000 0.5000 0.8219 1 In In2 2 0.0000 0.5000 0.1791 1 Co Co3 2 0.0000 0.0000 0.5040 1 ]
ALEX_PBE
agm003512145
Sm7InRu2
data_[Sm14In2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.0756] _cell_length_b [13.8252] _cell_length_c [5.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm7InRu2] _chemical_formula_sum '[Sm14 In2 Ru4]' _cell_volume [661.3714] _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 8 0.1844 0.1301 0.5000 1 Sm Sm1 4 0.0000 0.2783 0.0000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.0000 1 Ru Ru4 4 0.0000 0.3016 0.5000 1 ]
ALEX_PBE
agm001803676
Te2OsN2
data_[Te2Os1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9578] _cell_length_b [4.9578] _cell_length_c [3.1438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Te2OsN2] _chemical_formula_sum '[Te2 Os1 N2]' _cell_volume [77.2715] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.5000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004269429
Sr2CdW
data_[Sr4Cd2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5952] _cell_length_b [3.1645] _cell_length_c [6.8355] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2403] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2CdW] _chemical_formula_sum '[Sr4 Cd2 W2]' _cell_volume [227.8284] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2454 0.5000 0.7364 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002268187
EuCu2Rh3
data_[Eu1Cu2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2253] _cell_length_b [5.2253] _cell_length_c [4.0287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [EuCu2Rh3] _chemical_formula_sum '[Eu1 Cu2 Rh3]' _cell_volume [95.2594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005793430
Li(TbGa3)2
data_[Li1Tb2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.6922] _cell_length_b [7.6922] _cell_length_c [3.4874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li(TbGa3)2] _chemical_formula_sum '[Li1 Tb2 Ga6]' _cell_volume [178.7027] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tb Tb1 2 0.3333 0.6667 0.0000 1 Ga Ga2 6 0.0000 0.3290 0.5000 1 ]
ALEX_PBE
agm004936715
KRb2HfBr6
data_[K6Rb12Hf6Br36] 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 Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8165] _cell_length_b [7.8165] _cell_length_c [46.8238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KRb2HfBr6] _chemical_formula_sum '[K6 Rb12 Hf6 Br36]' _cell_volume [2477.5568] _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 [ Rb Rb0 6 0.0000 0.0000 0.1424 1 Rb Rb1 6 0.0000 0.0000 0.3095 1 K K2 6 0.0000 0.0000 0.4155 1 Hf Hf3 3 -0.0000 -0.0000 0.5000 1 Hf Hf4 3 0.0000 0.0000 0.0000 1 Br Br5 18 0.0076 0.5038 0.1336 1 Br Br6 18 0.0117 0.5058 0.7001 1 ]
ALEX_PBE
agm005135951
ScCd2B2Rh5
data_[Sc2Cd4B4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.7642] _cell_length_b [9.7642] _cell_length_c [2.9816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [ScCd2B2Rh5] _chemical_formula_sum '[Sc2 Cd4 B4 Rh10]' _cell_volume [284.2603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.1793 0.3207 0.0000 1 B B2 4 0.1221 0.6221 0.0000 1 Rh Rh3 8 0.0684 0.7751 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004267843
ScRePt2
data_[Sc2Re2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9886] _cell_length_b [3.9886] _cell_length_c [8.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScRePt2] _chemical_formula_sum '[Sc2 Re2 Pt4]' _cell_volume [128.2979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002875150
TaHg2P
data_[Ta4Hg8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8131] _cell_length_b [7.8131] _cell_length_c [5.3010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaHg2P] _chemical_formula_sum '[Ta4 Hg8 P4]' _cell_volume [323.5960] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2303 0.7500 0.1250 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003898914
La2AgCl
data_[La2Ag1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4415] _cell_length_b [5.4415] _cell_length_c [3.3328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2AgCl] _chemical_formula_sum '[La2 Ag1 Cl1]' _cell_volume [98.6849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004580531
Rb6Br2Cl2O
data_[Rb12Br4Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3222] _cell_length_b [13.6531] _cell_length_c [8.3529] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3555] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb6Br2Cl2O] _chemical_formula_sum '[Rb12 Br4 Cl4 O2]' _cell_volume [895.4544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2094 0.1536 0.7059 1 Rb Rb1 4 0.1987 0.0000 0.2990 1 Br Br2 4 0.0000 0.1793 0.0000 1 Cl Cl3 4 0.0000 0.3416 0.5000 1 O O4 2 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-835568
RuW2
data_[Ru2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.6417] _cell_length_b [3.5788] _cell_length_c [8.2014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RuW2] _chemical_formula_sum '[Ru2 W4]' _cell_volume [77.5372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 2 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.3378 1 ]
ALEX_PBE
agm001456661
BaMnAl2Os
data_[Ba1Mn1Al2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8663] _cell_length_b [4.8663] _cell_length_c [5.7547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMnAl2Os] _chemical_formula_sum '[Ba1 Mn1 Al2 Os1]' _cell_volume [136.2764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004525750
Ac2Cu3Sn4Pb
data_[Ac2Cu3Sn4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7540] _cell_length_b [4.7540] _cell_length_c [11.2400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Cu3Sn4Pb] _chemical_formula_sum '[Ac2 Cu3 Sn4 Pb1]' _cell_volume [254.0350] _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 2 0.0000 0.5000 0.7625 1 Cu Cu1 2 0.0000 0.5000 0.1156 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.0000 0.5000 0.3448 1 Sn Sn4 1 0.0000 0.0000 0.0000 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 Pb Pb6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004043447
MgRuAu
data_[Mg2Ru2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.8262] _cell_length_b [2.8262] _cell_length_c [12.3239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [MgRuAu] _chemical_formula_sum '[Mg2 Ru2 Au2]' _cell_volume [98.4343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.3287 1 Ru Ru1 2 0.0000 0.0000 0.6699 1 Au Au2 2 0.0000 0.0000 0.0014 1 ]
ALEX_SCAN
agm003834626
MnW
data_[Mn2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.6919] _cell_length_b [2.6919] _cell_length_c [8.5512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MnW] _chemical_formula_sum '[Mn2 W2]' _cell_volume [53.6634] _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 0.3333 0.6667 0.4006 1 W W1 2 0.3333 0.6667 0.8555 1 ]
MP
mp-1204390
CaMgB6O17
data_[Ca2Mg2B12O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [11.4073] _cell_length_b [6.4807] _cell_length_c [8.1171] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CaMgB6O17] _chemical_formula_sum '[Ca2 Mg2 B12 O34]' _cell_volume [589.7941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.5000 0.2345 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 B B2 4 0.2092 0.2772 0.3596 1 B B3 4 0.2368 0.4692 0.0994 1 B B4 4 0.4006 0.2942 0.5792 1 O O5 4 0.0183 0.3481 0.6832 1 O O6 4 0.1329 0.1008 0.3960 1 O O7 4 0.1790 0.4591 0.4490 1 O O8 4 0.1909 0.3102 0.1789 1 O O9 4 0.3340 0.2077 0.4285 1 O O10 4 0.3493 0.4478 0.6704 1 O O11 4 0.4563 0.1083 0.6690 1 O O12 4 0.4905 0.3944 0.9838 1 O O13 2 0.0000 0.0518 0.2500 1 ]
ALEX_PBE
agm001732147
SrYSN2
data_[Sr1Y1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2815] _cell_length_b [4.2815] _cell_length_c [5.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrYSN2] _chemical_formula_sum '[Sr1 Y1 S1 N2]' _cell_volume [101.3483] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
299747
PaSb3
data_[Pa2Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4377] _cell_length_b [4.4377] _cell_length_c [10.5804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PaSb3] _chemical_formula_sum '[Pa2 Sb6]' _cell_volume [208.3619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002842748
KY2Cu
data_[K4Y8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7144] _cell_length_b [8.7144] _cell_length_c [7.0357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KY2Cu] _chemical_formula_sum '[K4 Y8 Cu4]' _cell_volume [534.3004] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Y Y1 8 0.1636 0.7500 0.1250 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003429293
Li2USe3
data_[Li4U2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6809] _cell_length_b [12.5472] _cell_length_c [4.1737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2USe3] _chemical_formula_sum '[Li4 U2 Se6]' _cell_volume [297.4988] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3628 0.5000 1 U U1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.1509 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001918302
ScZnPbAu
data_[Sc4Zn4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9076] _cell_length_b [6.9076] _cell_length_c [6.9076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScZnPbAu] _chemical_formula_sum '[Sc4 Zn4 Pb4 Au4]' _cell_volume [329.6021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001907168
Ta2Fe
data_[Ta4Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0722] _cell_length_b [3.0722] _cell_length_c [9.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2Fe] _chemical_formula_sum '[Ta4 Fe2]' _cell_volume [91.2395] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.3447 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005927694
Ba5Ga2Hg
data_[Ba20Ga8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6591] _cell_length_b [8.6591] _cell_length_c [17.9806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ba5Ga2Hg] _chemical_formula_sum '[Ba20 Ga8 Hg4]' _cell_volume [1348.1723] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1733 0.3267 0.6421 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.1058 0.3942 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002838711
Ti2SnH
data_[Ti8Sn4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.2612] _cell_length_b [5.2612] _cell_length_c [9.2312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Ti2SnH] _chemical_formula_sum '[Ti8 Sn4 H4]' _cell_volume [255.5232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0000 0.2500 0.6250 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003850201
Mn2SbRu
data_[Mn4Sb2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9064] _cell_length_b [3.9064] _cell_length_c [7.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Mn2SbRu] _chemical_formula_sum '[Mn4 Sb2 Ru2]' _cell_volume [109.4523] _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 Mn Mn1 2 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.5000 0.7500 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005772661
RbBaSr14
data_[Rb1Ba1Sr14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.6360] _cell_length_b [8.6360] _cell_length_c [12.0670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaSr14] _chemical_formula_sum '[Rb1 Ba1 Sr14]' _cell_volume [899.9746] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Sr Sr2 8 0.2479 0.2479 0.2431 1 Sr Sr3 2 0.0000 0.5000 0.0000 1 Sr Sr4 2 0.0000 0.5000 0.5000 1 Sr Sr5 1 0.0000 0.0000 0.0000 1 Sr Sr6 1 0.5000 0.5000 0.0000 1 ]
OQMD
1575652
Rb2SrAgCl6
data_[Rb8Sr4Ag4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8106] _cell_length_b [10.8106] _cell_length_c [10.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2SrAgCl6] _chemical_formula_sum '[Rb8 Sr4 Ag4 Cl24]' _cell_volume [1263.4078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2403 1 ]
ALEX_PBE
agm003926897
K2AlSb
data_[K4Al2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.3874] _cell_length_b [5.3874] _cell_length_c [9.1974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [K2AlSb] _chemical_formula_sum '[K4 Al2 Sb2]' _cell_volume [266.9501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 K K1 2 0.0000 0.5000 0.2500 1 Al Al2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005511242
Fe2Ag
data_[Fe8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4585] _cell_length_b [2.8883] _cell_length_c [8.9217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Fe2Ag] _chemical_formula_sum '[Fe8 Ag4]' _cell_volume [166.4226] _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 4 0.0895 0.7500 0.8971 1 Fe Fe1 4 0.1297 0.7500 0.2649 1 Ag Ag2 4 0.1519 0.7500 0.5751 1 ]
ALEX_PBE
agm003712893
LaInPd3
data_[La2In2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4633] _cell_length_b [7.8844] _cell_length_c [5.3590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [LaInPd3] _chemical_formula_sum '[La2 In2 Pd6]' _cell_volume [230.8354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.5000 1 Pd Pd2 4 0.0526 0.1703 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002612733
Ti3NiPt
data_[Ti3Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4513] _cell_length_b [4.4513] _cell_length_c [4.4513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ti3NiPt] _chemical_formula_sum '[Ti3 Ni1 Pt1]' _cell_volume [88.1981] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005997301
Li2CoSn4
data_[Li4Co2Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5249] _cell_length_b [16.0100] _cell_length_c [4.3643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2CoSn4] _chemical_formula_sum '[Li4 Co2 Sn8]' _cell_volume [316.1637] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2115 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.0936 0.0000 1 Sn Sn3 4 0.0000 0.4010 0.5000 1 ]
ALEX_PBE
agm004970186
Tb6Y2ErTm
data_[Tb24Y8Er4Tm4] 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 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0784] _cell_length_b [15.0278] _cell_length_c [9.5064] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb6Y2ErTm] _chemical_formula_sum '[Tb24 Y8 Er4 Tm4]' _cell_volume [1286.7672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0612 0.1846 0.4439 1 Tb Tb1 8 0.1008 0.3914 0.6192 1 Tb Tb2 8 0.2079 0.2238 0.8133 1 Y Y3 8 0.2500 0.4489 0.9554 1 Er Er4 4 0.0000 0.0248 0.7500 1 Tm Tm5 4 0.0000 0.4095 0.2500 1 ]
ALEX_PBE
agm002844562
Li2FeB
data_[Li8Fe4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5727] _cell_length_b [6.5727] _cell_length_c [4.0913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2FeB] _chemical_formula_sum '[Li8 Fe4 B4]' _cell_volume [176.7460] _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 8 0.1965 0.2500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004098560
CrTc2Mo
data_[Cr2Tc4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3231] _cell_length_b [8.6276] _cell_length_c [2.6641] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrTc2Mo] _chemical_formula_sum '[Cr2 Tc4 Mo2]' _cell_volume [114.7091] _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 [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003969092
Y2TcCl
data_[Y4Tc2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6258] _cell_length_b [6.4490] _cell_length_c [8.5453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y2TcCl] _chemical_formula_sum '[Y4 Tc2 Cl2]' _cell_volume [199.8150] _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 0.0000 0.2532 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005839249
Fe2NiPt9
data_[Fe2Ni1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9072] _cell_length_b [3.9072] _cell_length_c [11.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe2NiPt9] _chemical_formula_sum '[Fe2 Ni1 Pt9]' _cell_volume [178.6257] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.3289 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.1670 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3337 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001916449
SrSmCuPb
data_[Sr4Sm4Cu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7101] _cell_length_b [7.7101] _cell_length_c [7.7101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrSmCuPb] _chemical_formula_sum '[Sr4 Sm4 Cu4 Pb4]' _cell_volume [458.3329] _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 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001120140
CeErPt2
data_[Ce1Er1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4530] _cell_length_b [3.4530] _cell_length_c [7.2697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeErPt2] _chemical_formula_sum '[Ce1 Er1 Pt2]' _cell_volume [86.6760] _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 Er Er1 1 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.5000 0.5000 0.2341 1 ]
ALEX_PBE
agm006101541
Ce4NdTe5
data_[Ce8Nd2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4948] _cell_length_b [4.4948] _cell_length_c [31.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce4NdTe5] _chemical_formula_sum '[Ce8 Nd2 Te10]' _cell_volume [640.7341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.2004 1 Ce Ce1 4 0.0000 0.0000 0.4001 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.0000 0.1001 1 Te Te4 4 0.0000 0.0000 0.3002 1 Te Te5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004151179
KW2Au
data_[K1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8255] _cell_length_b [3.2880] _cell_length_c [9.4184] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KW2Au] _chemical_formula_sum '[K1 W2 Au1]' _cell_volume [87.1181] _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 0.5722 0.5000 0.7357 1 W W1 1 0.0317 0.0000 0.0671 1 W W2 1 0.4053 0.5000 0.2438 1 Au Au3 1 0.9908 0.0000 0.4535 1 ]
ALEX_PBE
agm004610613
Na3Ce(HoS3)2
data_[Na6Ce2Ho4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9777] _cell_length_b [12.0870] _cell_length_c [7.0616] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Ce(HoS3)2] _chemical_formula_sum '[Na6 Ce2 Ho4 S12]' _cell_volume [562.2937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1667 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.3333 0.0000 1 S S4 8 0.2471 0.1712 0.2277 1 S S5 4 0.2337 0.5000 0.2286 1 ]
ALEX_PBE
agm004455457
TeSe
data_[Te6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.2562] _cell_length_b [8.2562] _cell_length_c [8.2562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [TeSe] _chemical_formula_sum '[Te6 Se6]' _cell_volume [562.7805] _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 [ Te Te0 6 0.0000 0.2500 0.5000 1 Se Se1 6 0.0000 0.5000 0.2500 1 ]
OQMD
418552
Ba2HoNb
data_[Ba8Ho4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4026] _cell_length_b [8.4026] _cell_length_c [8.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2HoNb] _chemical_formula_sum '[Ba8 Ho4 Nb4]' _cell_volume [593.2461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001997966
Pu2SiTc
data_[Pu6Si3Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9193] _cell_length_b [2.9193] _cell_length_c [30.3992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2SiTc] _chemical_formula_sum '[Pu6 Si3 Tc3]' _cell_volume [224.3686] _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 [ Pu Pu0 6 0.0000 0.0000 0.0850 1 Si Si1 3 -0.0000 -0.0000 0.5000 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005596754
Nd3(GeAu2)2
data_[Nd6Ge4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0844] _cell_length_b [4.5519] _cell_length_c [8.9055] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3(GeAu2)2] _chemical_formula_sum '[Nd6 Ge4 Au8]' _cell_volume [418.6968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1634 0.5000 0.1678 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.1093 0.5000 0.7793 1 Au Au3 4 0.0624 0.0000 0.8892 1 Au Au4 4 0.2137 0.5000 0.5603 1 ]
OQMD
390054
BaSrPr2
data_[Ba4Sr4Pr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9325] _cell_length_b [8.9325] _cell_length_c [8.9325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaSrPr2] _chemical_formula_sum '[Ba4 Sr4 Pr8]' _cell_volume [712.7307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Pr Pr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005857269
ZnPH3
data_[Zn4P4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [6.6682] _cell_length_b [9.9681] _cell_length_c [4.7095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1563] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [ZnPH3] _chemical_formula_sum '[Zn4 P4 H12]' _cell_volume [313.0354] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2808 0.4670 0.2012 1 P P1 4 0.2752 0.2057 0.1998 1 H H2 8 0.1696 0.1323 0.4138 1 H H3 4 0.4565 0.1291 0.2046 1 ]
ALEX_PBE
agm003543499
Ho(FeGe)3
data_[Ho2Fe6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.1291] _cell_length_b [8.1291] _cell_length_c [4.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ho(FeGe)3] _chemical_formula_sum '[Ho2 Fe6 Ge6]' _cell_volume [231.5285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.2500 1 Fe Fe1 6 0.0567 0.8560 0.2500 1 Ge Ge2 6 0.0953 0.7099 0.7500 1 ]
ALEX_PBE
agm004000143
SrCr2Au
data_[Sr2Cr4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5624] _cell_length_b [5.3824] _cell_length_c [7.3997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrCr2Au] _chemical_formula_sum '[Sr2 Cr4 Au2]' _cell_volume [181.7130] _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 0.4978 1 Cr Cr1 2 0.0000 0.0000 0.0114 1 Cr Cr2 2 0.0000 0.5000 0.7030 1 Au Au3 2 0.0000 0.5000 0.2878 1 ]
ALEX_PBE
agm005016380
CaZnNiGe2
data_[Ca2Zn2Ni2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1127] _cell_length_b [4.1127] _cell_length_c [10.5659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaZnNiGe2] _chemical_formula_sum '[Ca2 Zn2 Ni2 Ge4]' _cell_volume [178.7129] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.7500 1 Ni Ni2 2 0.0000 0.5000 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.3803 1 ]
ALEX_PBE
agm004279629
In2MoPb
data_[In4Mo2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9354] _cell_length_b [9.8938] _cell_length_c [3.3752] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2MoPb] _chemical_formula_sum '[In4 Mo2 Pb2]' _cell_volume [184.2792] _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 [ In In0 4 0.2500 0.2500 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
OQMD
369965
CrTcOs2
data_[Cr4Tc4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0396] _cell_length_b [6.0396] _cell_length_c [6.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrTcOs2] _chemical_formula_sum '[Cr4 Tc4 Os8]' _cell_volume [220.3062] _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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003995904
KMgW2
data_[K3Mg3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8555] _cell_length_b [2.8555] _cell_length_c [33.6150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMgW2] _chemical_formula_sum '[K3 Mg3 W6]' _cell_volume [237.3650] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2603 1 ]
ALEX_PBE
agm005115890
Tb2AgC
data_[Tb6Ag3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6623] _cell_length_b [3.6623] _cell_length_c [22.0775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2AgC] _chemical_formula_sum '[Tb6 Ag3 C3]' _cell_volume [256.4389] _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 0.7274 1 Tb Tb1 3 0.0000 0.0000 0.9386 1 Ag Ag2 3 0.0000 0.0000 0.5002 1 C C3 3 0.0000 0.0000 0.3343 1 ]
ALEX_PBE
agm001103996
Tm3CoSb
data_[Tm3Co1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0535] _cell_length_b [5.0535] _cell_length_c [5.0535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tm3CoSb] _chemical_formula_sum '[Tm3 Co1 Sb1]' _cell_volume [129.0549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004238438
SrFe2As
data_[Sr1Fe2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2656] _cell_length_b [4.6052] _cell_length_c [4.7467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrFe2As] _chemical_formula_sum '[Sr1 Fe2 As1]' _cell_volume [93.2449] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.2375 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-205529
BeVCr
data_[Be1V1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeVCr] _chemical_formula_sum '[Be1 V1 Cr1]' _cell_volume [151.7412] _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 [ Be Be0 1 0.0000 0.0000 0.1854 1 V V1 1 0.0000 0.0000 0.8400 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002673169
Fe2AgF
data_[Fe8Ag4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2507] _cell_length_b [6.2507] _cell_length_c [6.2507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Fe2AgF] _chemical_formula_sum '[Fe8 Ag4 F4]' _cell_volume [244.2220] _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 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005202007
PmGeRuO
data_[Pm2Ge2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 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 [4.1848] _cell_length_b [4.1848] _cell_length_c [8.1272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmGeRuO] _chemical_formula_sum '[Pm2 Ge2 Ru2 O2]' _cell_volume [142.3282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.6350 1 Ge Ge1 2 0.0000 0.5000 0.1493 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003526892
Mg8GaPt2
data_[Mg16Ga2Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3194] _cell_length_b [4.5443] _cell_length_c [6.6727] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5331] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg8GaPt2] _chemical_formula_sum '[Mg16 Ga2 Pt4]' _cell_volume [425.8906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0229 0.0000 0.7519 1 Mg Mg1 4 0.1107 0.5000 0.4481 1 Mg Mg2 4 0.1720 0.5000 0.9316 1 Mg Mg3 4 0.1877 0.0000 0.2700 1 Ga Ga4 2 0.0000 0.5000 0.0000 1 Pt Pt5 4 0.1807 0.0000 0.6714 1 ]
OQMD
989042
HoZrNi
data_[Ho4Zr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3840] _cell_length_b [6.3840] _cell_length_c [6.3840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoZrNi] _chemical_formula_sum '[Ho4 Zr4 Ni4]' _cell_volume [260.1845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004330739
Ag2Pb
data_[Ag4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0445] _cell_length_b [5.2798] _cell_length_c [3.2054] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2Pb] _chemical_formula_sum '[Ag4 Pb2]' _cell_volume [133.2930] _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 [ Ag Ag0 4 0.1592 0.5000 0.3597 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005687550
RbAgSb2
data_[Rb1Ag1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0843] _cell_length_b [4.5606] _cell_length_c [6.5169] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [RbAgSb2] _chemical_formula_sum '[Rb1 Ag1 Sb2]' _cell_volume [146.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.2304 0.0000 0.3684 1 ]
ALEX_PBE
agm001352522
PmAgHgSb
data_[Pm4Ag4Hg4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3600] _cell_length_b [7.3600] _cell_length_c [7.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmAgHgSb] _chemical_formula_sum '[Pm4 Ag4 Hg4 Sb4]' _cell_volume [398.6932] _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 Ag Ag1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Sb Sb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002142359
EuCdAu
data_[Eu3Cd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7029] _cell_length_b [7.7029] _cell_length_c [4.1458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [EuCdAu] _chemical_formula_sum '[Eu3 Cd3 Au3]' _cell_volume [213.0313] _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 [ Eu Eu0 3 0.0000 0.5934 0.0000 1 Cd Cd1 3 0.0000 0.2521 0.5000 1 Au Au2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001392759
SrTlInHg
data_[Sr4Tl4In4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7307] _cell_length_b [7.7307] _cell_length_c [7.7307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTlInHg] _chemical_formula_sum '[Sr4 Tl4 In4 Hg4]' _cell_volume [462.0137] _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 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004918717
NaTb(DySe2)4
data_[Na3Tb3Dy12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.4591] _cell_length_b [8.4591] _cell_length_c [20.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaTb(DySe2)4] _chemical_formula_sum '[Na3 Tb3 Dy12 Se24]' _cell_volume [1287.1114] _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 0.3745 1 Tb Tb1 3 0.0000 0.0000 0.0049 1 Dy Dy2 9 0.1732 0.3463 0.8317 1 Dy Dy3 3 0.0000 0.0000 0.6252 1 Se Se4 9 0.0258 0.5129 0.7537 1 Se Se5 9 0.1772 0.3543 0.5804 1 Se Se6 3 0.0000 0.0000 0.2399 1 Se Se7 3 0.0000 0.0000 0.7581 1 ]
ALEX_PBE
agm001173783
CePaCu4
data_[Ce4Pa4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3762] _cell_length_b [7.3762] _cell_length_c [7.3762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePaCu4] _chemical_formula_sum '[Ce4 Pa4 Cu16]' _cell_volume [401.3217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 16 0.1254 0.1254 0.3746 1 ]
ALEX_SCAN
agm001767580
CdBS2Cl
data_[Cd1B1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8631] _cell_length_b [4.8631] _cell_length_c [5.1169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdBS2Cl] _chemical_formula_sum '[Cd1 B1 S2 Cl1]' _cell_volume [121.0155] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002368051
PaAlCu2
data_[Pa2Al2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2776] _cell_length_b [4.2776] _cell_length_c [8.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PaAlCu2] _chemical_formula_sum '[Pa2 Al2 Cu4]' _cell_volume [134.1793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.3333 0.6667 0.5877 1 ]
ALEX_PBE
agm004685874
Ce3Nd3YSe8
data_[Ce9Nd9Y3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4053] _cell_length_b [8.4053] _cell_length_c [20.6123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce3Nd3YSe8] _chemical_formula_sum '[Ce9 Nd9 Y3 Se24]' _cell_volume [1261.1269] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 9 0.0000 0.5000 0.0000 1 Nd Nd1 9 0.0000 0.5000 0.5000 1 Y Y2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0041 0.5021 0.7484 1 Se Se4 6 0.0000 0.0000 0.2505 1 ]
OQMD
747371
YGeOs2
data_[Y4Ge4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5314] _cell_length_b [6.5314] _cell_length_c [6.5314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YGeOs2] _chemical_formula_sum '[Y4 Ge4 Os8]' _cell_volume [278.6280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003084133
KCrSe2
data_[K2Cr2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8384] _cell_length_b [3.6645] _cell_length_c [8.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KCrSe2] _chemical_formula_sum '[K2 Cr2 Se4]' _cell_volume [210.8617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.1876 0.7500 0.8222 1 Cr Cr1 2 0.3609 0.7500 0.3509 1 Se Se2 2 0.2673 0.2500 0.5203 1 Se Se3 2 0.3068 0.2500 0.1516 1 ]
ALEX_PBE
agm001351730
CaHoTlAg
data_[Ca4Ho4Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4710] _cell_length_b [7.4710] _cell_length_c [7.4710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaHoTlAg] _chemical_formula_sum '[Ca4 Ho4 Tl4 Ag4]' _cell_volume [416.9969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002130433
MnSnRuS
data_[Mn1Sn1Ru1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0785] _cell_length_b [3.3801] _cell_length_c [6.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnSnRuS] _chemical_formula_sum '[Mn1 Sn1 Ru1 S1]' _cell_volume [66.2649] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.3420 1 Sn Sn1 1 0.5000 0.0000 0.9637 1 Ru Ru2 1 0.0000 0.5000 0.7184 1 S S3 1 0.5000 0.5000 0.4368 1 ]
ALEX_PBE
agm004827692
Li2CaZrS4
data_[Li2Ca1Zr1S4] 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 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.4872] _cell_length_b [3.8116] _cell_length_c [6.6959] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2CaZrS4] _chemical_formula_sum '[Li2 Ca1 Zr1 S4]' _cell_volume [156.2191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.5000 0.5000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2452 0.5000 0.2307 1 S S5 2 0.2486 0.0000 0.7724 1 ]
ALEX_PBE
agm003390160
Pm(AlAu)2
data_[Pm2Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4058] _cell_length_b [4.4058] _cell_length_c [10.4947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Pm(AlAu)2] _chemical_formula_sum '[Pm2 Al4 Au4]' _cell_volume [203.7159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.2478 1 Al Al1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.8682 1 Au Au3 2 0.0000 0.0000 0.0000 1 Au Au4 2 0.0000 0.5000 0.6306 1 ]
OQMD
361193
KSc2Tl
data_[K4Sc8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5174] _cell_length_b [7.5174] _cell_length_c [7.5174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KSc2Tl] _chemical_formula_sum '[K4 Sc8 Tl4]' _cell_volume [424.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001574125
LaTlTcPd2
data_[La1Tl1Tc1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0688] _cell_length_b [5.0688] _cell_length_c [4.8443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTlTcPd2] _chemical_formula_sum '[La1 Tl1 Tc1 Pd2]' _cell_volume [124.4637] _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 Tl Tl1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001845111
PrEuLu
data_[Pr2Eu2Lu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6995] _cell_length_b [3.6995] _cell_length_c [15.4036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PrEuLu] _chemical_formula_sum '[Pr2 Eu2 Lu2]' _cell_volume [210.8129] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.6762 1 Eu Eu1 2 0.0000 0.0000 0.9969 1 Lu Lu2 2 0.0000 0.0000 0.3269 1 ]
ALEX_PBE
agm006053935
NdHo4Pd5
data_[Nd1Ho4Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4778] _cell_length_b [3.4778] _cell_length_c [17.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHo4Pd5] _chemical_formula_sum '[Nd1 Ho4 Pd5]' _cell_volume [217.5302] _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 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.2050 1 Ho Ho2 2 0.0000 0.0000 0.4019 1 Pd Pd3 2 0.5000 0.5000 0.1121 1 Pd Pd4 2 0.5000 0.5000 0.3036 1 Pd Pd5 1 0.5000 0.5000 0.5000 1 ]
OQMD
1094651
TaRePO
data_[Ta2Re2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.0637] _cell_length_b [4.0898] _cell_length_c [5.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TaRePO] _chemical_formula_sum '[Ta2 Re2 P2 O2]' _cell_volume [110.2838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.2500 0.5000 0.8143 1 Re Re1 2 0.0000 0.0000 0.5000 1 P P2 2 0.2500 0.5000 0.2974 1 O O3 2 0.2500 0.0000 0.8299 1 ]
OQMD
890005
CsHoSn
data_[Cs4Ho4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7205] _cell_length_b [7.7205] _cell_length_c [7.7205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsHoSn] _chemical_formula_sum '[Cs4 Ho4 Sn4]' _cell_volume [460.1812] _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 0.0000 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005457902
IrC2
data_[Ir4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.2733] _cell_length_b [2.7555] _cell_length_c [5.8729] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [IrC2] _chemical_formula_sum '[Ir4 C8]' _cell_volume [116.4121] _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 [ Ir Ir0 2 0.0194 0.0000 0.3761 1 Ir Ir1 2 0.2868 0.5000 0.9305 1 C C2 2 0.0755 0.5000 0.6622 1 C C3 2 0.0942 0.0000 0.0537 1 C C4 2 0.3064 0.0000 0.4496 1 C C5 2 0.3845 0.0000 0.6946 1 ]
ALEX_PBE
agm003365835
Pu2Ni5As4
data_[Pu8Ni20As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.4181] _cell_length_b [9.7395] _cell_length_c [13.7525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pu2Ni5As4] _chemical_formula_sum '[Pu8 Ni20 As16]' _cell_volume [725.7073] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.0000 0.0000 0.1416 1 Ni Ni1 8 0.2500 0.2500 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 As As4 16 0.0000 0.1545 0.3707 1 ]
ALEX_PBE
agm003977457
Zr2HgRh
data_[Zr4Hg2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9320] _cell_length_b [8.1751] _cell_length_c [3.2237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zr2HgRh] _chemical_formula_sum '[Zr4 Hg2 Rh2]' _cell_volume [156.3340] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001296981
TbCdPtRh
data_[Tb4Cd4Pt4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7190] _cell_length_b [6.7190] _cell_length_c [6.7190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCdPtRh] _chemical_formula_sum '[Tb4 Cd4 Pt4 Rh4]' _cell_volume [303.3234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001926467
BaPuGe2
data_[Ba3Pu3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8007] _cell_length_b [4.8007] _cell_length_c [18.5648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaPuGe2] _chemical_formula_sum '[Ba3 Pu3 Ge6]' _cell_volume [370.5349] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.5000 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.0000 0.0000 0.2837 1 ]
MP
mp-1096141
Sr2LiGa
data_[Sr4Li2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.6866] _cell_length_b [13.4336] _cell_length_c [17.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr2LiGa] _chemical_formula_sum '[Sr4 Li2 Ga2]' _cell_volume [3055.3741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2653 0.0000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003001339
Na(CoPd)2
data_[Na2Co4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5693] _cell_length_b [7.5693] _cell_length_c [2.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na(CoPd)2] _chemical_formula_sum '[Na2 Co4 Pd4]' _cell_volume [152.4376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.1079 0.3921 0.0000 1 Pd Pd2 4 0.1835 0.6835 0.5000 1 ]
OQMD
522097
GdGa2Sn
data_[Gd4Ga8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1540] _cell_length_b [7.1540] _cell_length_c [7.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdGa2Sn] _chemical_formula_sum '[Gd4 Ga8 Sn4]' _cell_volume [366.1437] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002300157
NbBrO
data_[Nb4Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2680] _cell_length_b [3.2631] _cell_length_c [10.1630] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NbBrO] _chemical_formula_sum '[Nb4 Br4 O4]' _cell_volume [237.1230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1263 0.5000 0.1073 1 Br Br1 4 0.1052 0.0000 0.3117 1 O O2 4 0.1755 0.5000 0.9068 1 ]