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8.78k
ALEX_PBE
agm005600720
Cs3Hg2Cl7
data_[Cs6Hg4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4574] _cell_length_b [5.4574] _cell_length_c [27.6028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs3Hg2Cl7] _chemical_formula_sum '[Cs6 Hg4 Cl14]' _cell_volume [822.0985] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3206 1 Cs Cs1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0981 1 Cl Cl3 8 0.0000 0.5000 0.0945 1 Cl Cl4 4 0.0000 0.0000 0.1931 1 Cl Cl5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004745389
Li2PuPd2Au
data_[Li2Pu1Pd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3730] _cell_length_b [4.3730] _cell_length_c [6.3583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2PuPd2Au] _chemical_formula_sum '[Li2 Pu1 Pd2 Au1]' _cell_volume [105.3001] _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 2 0.3333 0.6667 0.6456 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2317 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004580106
TiTl2(AgO3)2
data_[Ti2Tl4Ag4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8024] _cell_length_b [10.0088] _cell_length_c [6.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4438] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TiTl2(AgO3)2] _chemical_formula_sum '[Ti2 Tl4 Ag4 O12]' _cell_volume [371.7220] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.3363 0.5000 1 Ag Ag2 4 0.0000 0.1539 0.0000 1 O O3 8 0.1047 0.1512 0.3260 1 O O4 4 0.1790 0.5000 0.3455 1 ]
ALEX_PBE
agm004894521
TbMn(NiH4)2
data_[Tb3Mn3Ni6H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.4530] _cell_length_b [4.4530] _cell_length_c [15.6729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TbMn(NiH4)2] _chemical_formula_sum '[Tb3 Mn3 Ni6 H24]' _cell_volume [269.1378] _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 0.5000 1 Mn Mn1 3 0.0000 -0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.2884 1 H H3 18 0.0151 0.3756 0.2801 1 H H4 6 0.0000 0.0000 0.1870 1 ]
ALEX_PBE
agm004499111
K2Cd12HgAu3
data_[K6Cd36Hg3Au9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.8610] _cell_length_b [9.8610] _cell_length_c [21.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Cd12HgAu3] _chemical_formula_sum '[K6 Cd36 Hg3 Au9]' _cell_volume [1773.9663] _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 6 0.0000 0.0000 0.4017 1 Cd Cd1 18 0.0030 0.5015 0.6347 1 Cd Cd2 18 0.1067 0.5533 0.8878 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 Au Au4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005493508
CaP3
data_[Ca4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7181] _cell_length_b [3.7181] _cell_length_c [21.9480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaP3] _chemical_formula_sum '[Ca4 P12]' _cell_volume [303.4129] _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 0.3542 1 P P1 4 0.0000 0.0000 0.0781 1 P P2 4 0.0000 0.5000 0.0000 1 P P3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004745827
Li2AcPrPb2
data_[Li2Ac1Pr1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9158] _cell_length_b [4.9158] _cell_length_c [8.1512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2AcPrPb2] _chemical_formula_sum '[Li2 Ac1 Pr1 Pb2]' _cell_volume [170.5833] _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 2 0.3333 0.6667 0.7074 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.3333 0.6667 0.2662 1 ]
ALEX_PBE
agm002373777
PaReGe2
data_[Pa2Re2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4888] _cell_length_b [4.4126] _cell_length_c [8.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9176] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaReGe2] _chemical_formula_sum '[Pa2 Re2 Ge4]' _cell_volume [159.3531] _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 0.0647 0.7500 0.7116 1 Re Re1 2 0.2039 0.7500 0.1214 1 Ge Ge2 2 0.3458 0.2500 0.0133 1 Ge Ge3 2 0.4829 0.2500 0.5887 1 ]
ALEX_PBE
agm005726741
Tl(HgCl3)2
data_[Tl3Hg6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8791] _cell_length_b [6.8791] _cell_length_c [20.8147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl(HgCl3)2] _chemical_formula_sum '[Tl3 Hg6 Cl18]' _cell_volume [853.0392] _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 [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Hg Hg1 6 0.0000 0.0000 0.1804 1 Cl Cl2 18 0.0084 0.3147 0.9075 1 ]
ALEX_PBE
agm004651314
Tb2Ce3HoSb6
data_[Tb4Ce6Ho2Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7026] _cell_length_b [13.3390] _cell_length_c [7.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Ce3HoSb6] _chemical_formula_sum '[Tb4 Ce6 Ho2 Sb12]' _cell_volume [745.4501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3336 0.0000 1 Ce Ce1 4 0.0000 0.1673 0.5000 1 Ce Ce2 2 0.0000 0.5000 0.5000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Sb Sb4 8 0.2472 0.1661 0.2437 1 Sb Sb5 4 0.2496 0.5000 0.2445 1 ]
ALEX_PBE
agm003763521
LiPd6Pt
data_[Li3Pd18Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9804] _cell_length_b [6.9804] _cell_length_c [9.9855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPd6Pt] _chemical_formula_sum '[Li3 Pd18 Pt3]' _cell_volume [421.3657] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Pd Pd1 18 0.0755 0.5377 0.3791 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001995512
GdTiBr2
data_[Gd3Ti3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4806] _cell_length_b [3.4806] _cell_length_c [28.7422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdTiBr2] _chemical_formula_sum '[Gd3 Ti3 Br6]' _cell_volume [301.5487] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Ti Ti1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1056 1 ]
ALEX_PBE
agm001521406
CrSnGeAs2
data_[Cr1Sn1Ge1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7494] _cell_length_b [4.7494] _cell_length_c [4.7498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrSnGeAs2] _chemical_formula_sum '[Cr1 Sn1 Ge1 As2]' _cell_volume [107.1413] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004552126
PmSm2(TlZn)2
data_[Pm3Sm6Tl6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7893] _cell_length_b [4.7893] _cell_length_c [27.9193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmSm2(TlZn)2] _chemical_formula_sum '[Pm3 Sm6 Tl6 Zn6]' _cell_volume [554.5920] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.1283 1 Tl Tl2 6 0.0000 0.0000 0.2656 1 Zn Zn3 6 0.0000 0.0000 0.4080 1 ]
ALEX_PBE
agm003738631
BaPbBr4
data_[Ba2Pb2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.3509] _cell_length_b [10.4078] _cell_length_c [4.8414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaPbBr4] _chemical_formula_sum '[Ba2 Pb2 Br8]' _cell_volume [521.5622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.5000 1 Br Br2 4 0.0000 0.3137 0.0000 1 Br Br3 4 0.2056 0.0000 0.5000 1 ]
ALEX_PBE
agm004741283
LaTb(PrTm)2
data_[La2Tb2Pr4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.0847] _cell_length_b [9.9479] _cell_length_c [5.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaTb(PrTm)2] _chemical_formula_sum '[La2 Tb2 Pr4 Tm4]' _cell_volume [402.6553] _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 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.2465 0.3332 0.0000 1 Tm Tm3 4 0.2496 0.1665 0.5000 1 ]
ALEX_PBE
agm001434274
SiHPtN2
data_[Si1H1Pt1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9075] _cell_length_b [3.9075] _cell_length_c [3.0266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiHPtN2] _chemical_formula_sum '[Si1 H1 Pt1 N2]' _cell_volume [46.2131] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005902861
AcPr2Nd9
data_[Ac1Pr2Nd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2443] _cell_length_b [5.2443] _cell_length_c [15.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPr2Nd9] _chemical_formula_sum '[Ac1 Pr2 Nd9]' _cell_volume [433.1124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.3349 1 Nd Nd2 4 0.0000 0.5000 0.1711 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Nd Nd4 2 0.5000 0.5000 0.3357 1 Nd Nd5 1 0.5000 0.5000 0.0000 1 ]
OQMD
1517314
TbBiPd
data_[Tb4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4105] _cell_length_b [4.6937] _cell_length_c [8.1971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbBiPd] _chemical_formula_sum '[Tb4 Bi4 Pd4]' _cell_volume [285.1163] _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 0.0037 0.7500 0.7862 1 Bi Bi1 4 0.2321 0.2500 0.5954 1 Pd Pd2 4 0.1685 0.7500 0.4239 1 ]
OQMD
1732168
Rb2Sb2Ir2O7
data_[Rb2Sb2Ir2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9841] _cell_length_b [5.9841] _cell_length_c [7.1138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb2Sb2Ir2O7] _chemical_formula_sum '[Rb2 Sb2 Ir2 O7]' _cell_volume [220.6113] _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 2 0.3333 0.6667 0.3710 1 Sb Sb1 2 0.3333 0.6667 0.8865 1 Ir Ir2 2 0.0000 0.0000 0.2955 1 O O3 6 0.1852 0.3704 0.6968 1 O O4 1 0.0000 0.0000 0.0000 1 ]
OQMD
443468
Ca2SmPa
data_[Ca8Sm4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1838] _cell_length_b [8.1838] _cell_length_c [8.1838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2SmPa] _chemical_formula_sum '[Ca8 Sm4 Pa4]' _cell_volume [548.1110] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001315174
ErLuFeRu
data_[Er4Lu4Fe4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6798] _cell_length_b [6.6798] _cell_length_c [6.6798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuFeRu] _chemical_formula_sum '[Er4 Lu4 Fe4 Ru4]' _cell_volume [298.0492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004553702
HoSc2(InHg)2
data_[Ho3Sc6In6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8057] _cell_length_b [4.8057] _cell_length_c [25.5115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoSc2(InHg)2] _chemical_formula_sum '[Ho3 Sc6 In6 Hg6]' _cell_volume [510.2442] _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 [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1354 1 In In2 6 0.0000 0.0000 0.2670 1 Hg Hg3 6 0.0000 0.0000 0.4371 1 ]
ALEX_PBE
agm003841766
AlTeMo2
data_[Al2Te2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3755] _cell_length_b [3.2406] _cell_length_c [4.7421] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlTeMo2] _chemical_formula_sum '[Al2 Te2 Mo4]' _cell_volume [137.3943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2409 0.5000 0.1967 1 Te Te1 2 0.0049 0.5000 0.5323 1 Mo Mo2 2 0.2540 0.0000 0.7171 1 Mo Mo3 2 0.5000 0.5000 0.0539 1 ]
QE_TB
JQE-61762
AlRuPt
data_[Al1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlRuPt] _chemical_formula_sum '[Al1 Ru1 Pt1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.2135 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.7869 1 ]
ALEX_PBE
agm001401596
PrGdLuMg
data_[Pr4Gd4Lu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8459] _cell_length_b [7.8459] _cell_length_c [7.8459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrGdLuMg] _chemical_formula_sum '[Pr4 Gd4 Lu4 Mg4]' _cell_volume [482.9809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.5000 1 Mg Mg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001737492
CrTeMoN2
data_[Cr1Te1Mo1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8345] _cell_length_b [3.8345] _cell_length_c [5.5456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrTeMoN2] _chemical_formula_sum '[Cr1 Te1 Mo1 N2]' _cell_volume [81.5416] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1381756
LiScMnTe3
data_[Li2Sc2Mn2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1208] _cell_length_b [4.0878] _cell_length_c [9.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1738] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiScMnTe3] _chemical_formula_sum '[Li2 Sc2 Mn2 Te6]' _cell_volume [319.0715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3036 0.7500 0.7404 1 Sc Sc1 2 0.1659 0.2500 0.1530 1 Mn Mn2 2 0.4176 0.7500 0.4028 1 Te Te3 2 0.0885 0.2500 0.8469 1 Te Te4 2 0.2369 0.2500 0.4704 1 Te Te5 2 0.4212 0.7500 0.1401 1 ]
ALEX_PBE
agm003688476
Pm12ZnRu6
data_[Pm36Zn3Ru18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.8945] _cell_length_b [12.8945] _cell_length_c [11.3876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12ZnRu6] _chemical_formula_sum '[Pm36 Zn3 Ru18]' _cell_volume [1639.7422] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0303 0.8256 0.3836 1 Pm Pm1 18 0.0326 0.8148 0.8858 1 Zn Zn2 3 0.0000 0.0000 0.0000 1 Ru Ru3 18 0.0476 0.7878 0.6510 1 ]
ALEX_PBE
agm005172813
PrSbP2Rh5
data_[Pr1Sb1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0693] _cell_length_b [4.0693] _cell_length_c [10.1508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSbP2Rh5] _chemical_formula_sum '[Pr1 Sb1 P2 Rh5]' _cell_volume [168.0900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 P P2 2 0.5000 0.5000 0.2766 1 Rh Rh3 4 0.0000 0.5000 0.1719 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm001526538
InSiSbO2
data_[In1Si1Sb1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7856] _cell_length_b [3.7856] _cell_length_c [5.3533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InSiSbO2] _chemical_formula_sum '[In1 Si1 Sb1 O2]' _cell_volume [76.7176] _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 [ In In0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003164293
LaTl2Pb
data_[La2Tl4Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6944] _cell_length_b [4.6944] _cell_length_c [10.2019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaTl2Pb] _chemical_formula_sum '[La2 Tl4 Pb2]' _cell_volume [224.8200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004642869
K3Zr2MnS6
data_[K6Zr4Mn2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5945] _cell_length_b [11.4207] _cell_length_c [7.6697] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Zr2MnS6] _chemical_formula_sum '[K6 Zr4 Mn2 S12]' _cell_volume [553.4609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1652 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Zr Zr2 4 0.0000 0.3332 0.0000 1 Mn Mn3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2330 0.1677 0.1958 1 S S5 4 0.2298 0.5000 0.1954 1 ]
ALEX_PBE
agm004898112
SrAg2PbCl8
data_[Sr1Ag2Pb1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3245] _cell_length_b [6.3682] _cell_length_c [9.0484] _cell_angle_alpha [83.9628] _cell_angle_beta [83.3899] _cell_angle_gamma [86.4501] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrAg2PbCl8] _chemical_formula_sum '[Sr1 Ag2 Pb1 Cl8]' _cell_volume [359.5440] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.4989 0.4997 0.7441 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.2186 0.7998 0.2413 1 Cl Cl4 2 0.2329 0.8136 0.7514 1 Cl Cl5 2 0.2918 0.3242 0.9653 1 Cl Cl6 2 0.2976 0.3301 0.4804 1 ]
ALEX_PBE
agm006109311
KIn5Hg8
data_[K2In10Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.1414] _cell_length_b [9.1414] _cell_length_c [9.4062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [KIn5Hg8] _chemical_formula_sum '[K2 In10 Hg16]' _cell_volume [786.0288] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2500 1 In In1 8 0.1601 0.2274 0.5992 1 In In2 2 0.0000 0.0000 0.0000 1 Hg Hg3 8 0.0647 0.3378 0.9137 1 Hg Hg4 8 0.0935 0.1470 0.2907 1 ]
ALEX_PBE
agm002917985
Cr2Pd2Br
data_[Cr4Pd4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2850] _cell_length_b [3.2850] _cell_length_c [15.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cr2Pd2Br] _chemical_formula_sum '[Cr4 Pd4 Br2]' _cell_volume [167.0156] _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 4 0.0000 0.5000 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.3785 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003354030
Tb8Sb2Pt3
data_[Tb16Sb4Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8517] _cell_length_b [8.0642] _cell_length_c [6.9575] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb8Sb2Pt3] _chemical_formula_sum '[Tb16 Sb4 Pt6]' _cell_volume [852.0651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1074 0.2456 0.4014 1 Tb Tb1 4 0.0898 0.5000 0.8587 1 Tb Tb2 4 0.0991 0.0000 0.9081 1 Sb Sb3 4 0.2457 0.5000 0.6660 1 Pt Pt4 4 0.0000 0.2570 0.0000 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004501189
Ce2Pa(H4Pd)3
data_[Ce6Pa3H36Pd9] 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 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3780] _cell_length_b [6.3780] _cell_length_c [15.6830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Pa(H4Pd)3] _chemical_formula_sum '[Ce6 Pa3 H36 Pd9]' _cell_volume [552.4890] _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 6 0.0000 0.0000 0.4031 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0526 0.5263 0.3698 1 H H3 18 0.0706 0.5353 0.7888 1 Pd Pd4 9 0.0000 0.5000 0.5000 1 ]
OQMD
1274770
Cu2TeO2
data_[Cu4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4787] _cell_length_b [3.4787] _cell_length_c [12.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cu2TeO2] _chemical_formula_sum '[Cu4 Te2 O4]' _cell_volume [128.4401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.3333 0.6667 0.5944 1 Te Te1 2 0.0000 0.0000 0.2500 1 O O2 4 0.3333 0.6667 0.0771 1 ]
ALEX_PBE
agm003821057
Tl2SbRu
data_[Tl2Sb1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4451] _cell_length_b [4.4451] _cell_length_c [4.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2SbRu] _chemical_formula_sum '[Tl2 Sb1 Ru1]' _cell_volume [91.1358] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004481961
Rb2PSBr6
data_[Rb4P2S2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6609] _cell_length_b [7.6609] _cell_length_c [10.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2PSBr6] _chemical_formula_sum '[Rb4 P2 S2 Br12]' _cell_volume [616.2214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 P P1 2 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.0000 0.0000 1 Br Br3 8 0.2345 0.2345 0.5000 1 Br Br4 4 0.0000 0.0000 0.2551 1 ]
ALEX_PBE
agm004124224
BeTl2Si
data_[Be2Tl4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8755] _cell_length_b [3.9495] _cell_length_c [13.2259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BeTl2Si] _chemical_formula_sum '[Be2 Tl4 Si2]' _cell_volume [202.4408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.5883 1 Tl Tl1 2 0.0000 0.0000 0.7701 1 Tl Tl2 2 0.0000 0.5000 0.9853 1 Si Si3 2 0.0000 0.0000 0.1562 1 ]
ALEX_PBE
agm003024822
Ti(HgRh)2
data_[Ti2Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4765] _cell_length_b [6.4765] _cell_length_c [4.3411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti(HgRh)2] _chemical_formula_sum '[Ti2 Hg4 Rh4]' _cell_volume [182.0867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1662 0.6662 0.5000 1 Rh Rh2 4 0.1426 0.3574 0.0000 1 ]
ALEX_PBE
agm002958524
Ga(CoB)2
data_[Ga2Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.7992] _cell_length_b [5.7992] _cell_length_c [2.6536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga(CoB)2] _chemical_formula_sum '[Ga2 Co4 B4]' _cell_volume [89.2401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.1703 0.6703 0.5000 1 B B2 4 0.1108 0.3892 0.0000 1 ]
ALEX_PBE
agm004306611
OsRh2Se
data_[Os2Rh4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4153] _cell_length_b [7.7657] _cell_length_c [2.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [OsRh2Se] _chemical_formula_sum '[Os2 Rh4 Se2]' _cell_volume [119.1448] _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 [ Os Os0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004713561
Na4Dy3MnO8
data_[Na8Dy6Mn2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5208] _cell_length_b [6.7472] _cell_length_c [6.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na4Dy3MnO8] _chemical_formula_sum '[Na8 Dy6 Mn2 O16]' _cell_volume [432.6388] _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 0.2500 0.2500 0.0000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.0000 1 Dy Dy3 4 0.2500 0.2500 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Mn Mn5 2 0.0000 0.0000 0.5000 1 O O6 8 0.0098 0.2493 0.2825 1 O O7 4 0.2119 0.0000 0.6927 1 O O8 4 0.2396 0.5000 0.7123 1 ]
ALEX_PBE
agm005950535
CaHo3Zn4
data_[Ca1Ho3Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0503] _cell_length_b [5.0503] _cell_length_c [7.1736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaHo3Zn4] _chemical_formula_sum '[Ca1 Ho3 Zn4]' _cell_volume [182.9693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Zn Zn4 4 0.0000 0.5000 0.2427 1 ]
ALEX_PBE
agm005066153
KAlWO5
data_[K4Al4W4O20] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1236] _cell_length_b [9.2232] _cell_length_c [7.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KAlWO5] _chemical_formula_sum '[K4 Al4 W4 O20]' _cell_volume [442.5872] _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 0.3294 0.7500 1 Al Al1 4 0.0000 0.3124 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0817 0.1953 0.1073 1 O O4 8 0.2112 0.4323 0.3941 1 O O5 4 0.0000 0.0546 0.7500 1 ]
ALEX_PBE
agm001107573
Pr3SmN
data_[Pr3Sm1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2037] _cell_length_b [5.2037] _cell_length_c [5.2037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pr3SmN] _chemical_formula_sum '[Pr3 Sm1 N1]' _cell_volume [140.9069] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001971879
ThPa2Co
data_[Th3Pa6Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2223] _cell_length_b [4.2223] _cell_length_c [18.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThPa2Co] _chemical_formula_sum '[Th3 Pa6 Co3]' _cell_volume [281.9746] _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 [ Th Th0 3 -0.0000 -0.0000 0.5000 1 Pa Pa1 6 0.0000 0.0000 0.2671 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005848034
Re3PbO12
data_[Re18Pb6O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [9.2023] _cell_length_b [9.2023] _cell_length_c [31.0900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [Re3PbO12] _chemical_formula_sum '[Re18 Pb6 O72]' _cell_volume [2280.0741] _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 [ Re Re0 18 0.0351 0.6760 0.1649 1 Pb Pb1 6 0.0000 0.0000 0.0864 1 O O2 18 0.0655 0.5314 0.1367 1 O O3 18 0.0837 0.2312 0.6316 1 O O4 18 0.0850 0.5057 0.0137 1 O O5 18 0.1654 0.4231 0.7118 1 ]
ALEX_PBE
agm004596494
La6Ru2RhBr3
data_[La12Ru4Rh2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2174] _cell_length_b [12.5030] _cell_length_c [8.2893] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Ru2RhBr3] _chemical_formula_sum '[La12 Ru4 Rh2 Br6]' _cell_volume [715.7822] _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 8 0.2349 0.1695 0.1960 1 La La1 4 0.2262 0.5000 0.1961 1 Ru Ru2 4 0.0000 0.3335 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.1679 0.5000 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001396089
ZrPaOsPd
data_[Zr4Pa4Os4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8059] _cell_length_b [6.8059] _cell_length_c [6.8059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrPaOsPd] _chemical_formula_sum '[Zr4 Pa4 Os4 Pd4]' _cell_volume [315.2574] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004888301
HoNb(GaO4)2
data_[Ho2Nb2Ga4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.8314] _cell_length_b [6.8314] _cell_length_c [6.5178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [HoNb(GaO4)2] _chemical_formula_sum '[Ho2 Nb2 Ga4 O16]' _cell_volume [304.1737] _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 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.7500 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.2041 0.8134 1 O O5 8 0.0000 0.3242 0.4635 1 ]
ALEX_SCAN
agm003804819
AlSb2As
data_[Al2Sb4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7247] _cell_length_b [3.8181] _cell_length_c [13.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AlSb2As] _chemical_formula_sum '[Al2 Sb4 As2]' _cell_volume [184.9891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.5000 0.1866 1 As As2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1272909
SbSO
data_[Sb8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.7618] _cell_length_b [5.6917] _cell_length_c [5.6580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [SbSO] _chemical_formula_sum '[Sb8 S8 O8]' _cell_volume [410.9796] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 8 0.1587 0.0000 0.5000 1 S S1 8 0.0000 0.1270 0.1297 1 O O2 8 0.2500 0.2261 0.7500 1 ]
ALEX_PBE
agm001267120
InNiPd
data_[In1Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3214] _cell_length_b [4.3214] _cell_length_c [2.9313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [InNiPd] _chemical_formula_sum '[In1 Ni1 Pd1]' _cell_volume [47.4068] _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 [ In In0 1 0.6667 0.3333 0.3682 1 Ni Ni1 1 0.3333 0.6667 0.6646 1 Pd Pd2 1 0.0000 0.0000 0.9672 1 ]
ALEX_PBE
agm001070950
Tl2Zn4Cr
data_[Tl4Zn8Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9884] _cell_length_b [4.9884] _cell_length_c [14.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl2Zn4Cr] _chemical_formula_sum '[Tl4 Zn8 Cr2]' _cell_volume [352.0641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.3744 1 Zn Zn1 4 0.0000 0.0000 0.1775 1 Zn Zn2 4 0.0000 0.5000 0.0000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006099952
V6Cr5Ni
data_[V12Cr10Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1229] _cell_length_b [5.8148] _cell_length_c [12.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V6Cr5Ni] _chemical_formula_sum '[V12 Cr10 Ni2]' _cell_volume [295.7677] _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 [ V V0 8 0.0000 0.2539 0.1692 1 V V1 4 0.0000 0.2419 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.3327 1 Cr Cr3 4 0.0000 0.5000 0.3366 1 Cr Cr4 2 0.0000 0.5000 0.0000 1 Ni Ni5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001346295
PrThCoCu
data_[Pr4Th4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0629] _cell_length_b [7.0629] _cell_length_c [7.0629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrThCoCu] _chemical_formula_sum '[Pr4 Th4 Co4 Cu4]' _cell_volume [352.3371] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005887567
Na3ZnPb
data_[Na12Zn4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4224] _cell_length_b [6.5596] _cell_length_c [10.8206] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2178] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3ZnPb] _chemical_formula_sum '[Na12 Zn4 Pb4]' _cell_volume [571.0231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0090 0.0313 0.1648 1 Na Na1 4 0.2240 0.0038 0.5641 1 Na Na2 4 0.3895 0.7133 0.8398 1 Zn Zn3 4 0.3270 0.5168 0.5698 1 Pb Pb4 4 0.3475 0.2211 0.8521 1 ]
ALEX_PBE
agm005582613
CdInPb
data_[Cd2In2Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.3439] _cell_length_b [6.1300] _cell_length_c [9.9989] _cell_angle_alpha [81.2859] _cell_angle_beta [87.6042] _cell_angle_gamma [87.0747] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdInPb] _chemical_formula_sum '[Cd2 In2 Pb2]' _cell_volume [202.2055] _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 0.2336 0.9603 0.1210 1 In In1 2 0.2706 0.1431 0.3761 1 Pb Pb2 2 0.2611 0.3803 0.6486 1 ]
ALEX_PBE
agm001686618
ZrVSeBr2
data_[Zr1V1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9608] _cell_length_b [4.9608] _cell_length_c [5.0992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrVSeBr2] _chemical_formula_sum '[Zr1 V1 Se1 Br2]' _cell_volume [125.4868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1545275
BaCa(CuSb)2
data_[Ba1Ca1Cu2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5530] _cell_length_b [4.5530] _cell_length_c [8.7517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaCa(CuSb)2] _chemical_formula_sum '[Ba1 Ca1 Cu2 Sb2]' _cell_volume [157.1195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.3333 0.6667 0.7895 1 Sb Sb3 2 0.3333 0.6667 0.2269 1 ]
ALEX_PBE
agm005140525
Sm2MnAl2Ni5
data_[Sm4Mn2Al4Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9758] _cell_length_b [9.9758] _cell_length_c [3.1677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2MnAl2Ni5] _chemical_formula_sum '[Sm4 Mn2 Al4 Ni10]' _cell_volume [315.2431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1753 0.3247 0.0000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.1249 0.6249 0.0000 1 Ni Ni3 8 0.0522 0.8045 0.5000 1 Ni Ni4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001331992
AcPrEuCd
data_[Ac4Pr4Eu4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2413] _cell_length_b [8.2413] _cell_length_c [8.2413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPrEuCd] _chemical_formula_sum '[Ac4 Pr4 Eu4 Cd4]' _cell_volume [559.7337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006106831
CePr5Au6
data_[Ce2Pr10Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3160] _cell_length_b [15.9356] _cell_length_c [7.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CePr5Au6] _chemical_formula_sum '[Ce2 Pr10 Au12]' _cell_volume [627.9037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.3332 0.5000 1 Pr Pr2 4 0.0000 0.3333 0.0000 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Au Au4 8 0.0000 0.1653 0.2488 1 Au Au5 4 0.0000 0.5000 0.2456 1 ]
ALEX_PBE
agm003769510
HoHgCl6
data_[Ho1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6255] _cell_length_b [6.7753] _cell_length_c [6.8305] _cell_angle_alpha [61.3789] _cell_angle_beta [88.8818] _cell_angle_gamma [67.2387] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HoHgCl6] _chemical_formula_sum '[Ho1 Hg1 Cl6]' _cell_volume [242.9314] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.0000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.1032 0.1319 0.6283 1 Cl Cl3 2 0.2653 0.1899 0.1062 1 Cl Cl4 2 0.4491 0.4654 0.3307 1 ]
ALEX_PBE
agm002978289
Rb(GaAu)2
data_[Rb2Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4960] _cell_length_b [8.4960] _cell_length_c [3.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb(GaAu)2] _chemical_formula_sum '[Rb2 Ga4 Au4]' _cell_volume [224.6650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.1232 0.3768 0.0000 1 Au Au2 4 0.1666 0.6666 0.5000 1 ]
ALEX_PBE
agm004016357
ScAlRh2
data_[Sc2Al2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7010] _cell_length_b [3.7010] _cell_length_c [9.0034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScAlRh2] _chemical_formula_sum '[Sc2 Al2 Rh4]' _cell_volume [123.3225] _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 0.5000 0.7500 1 Al Al1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002858294
BaAg2N
data_[Ba8Ag16N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.4520] _cell_length_b [9.4520] _cell_length_c [9.4520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BaAg2N] _chemical_formula_sum '[Ba8 Ag16 N8]' _cell_volume [844.4483] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.0000 0.5000 1 Ag Ag1 16 0.1250 0.1250 0.1250 1 N N2 8 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003929214
Sr2MoW
data_[Sr4Mo2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5051] _cell_length_b [5.6495] _cell_length_c [10.6778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2MoW] _chemical_formula_sum '[Sr4 Mo2 W2]' _cell_volume [211.4434] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2277 1 Sr Sr1 2 0.0000 0.5000 0.0219 1 Mo Mo2 2 0.0000 0.0000 0.8001 1 W W3 2 0.0000 0.5000 0.4503 1 ]
ALEX_PBE
agm004844682
Er2HfUP4
data_[Er2Hf1U1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7016] _cell_length_b [3.8747] _cell_length_c [6.7451] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Er2HfUP4] _chemical_formula_sum '[Er2 Hf1 U1 P4]' _cell_volume [165.4426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.5000 0.5000 1 Er Er1 1 0.5000 0.0000 0.5000 1 Hf Hf2 1 0.0000 0.0000 0.0000 1 U U3 1 0.5000 0.5000 0.0000 1 P P4 2 0.2404 0.5000 0.2369 1 P P5 2 0.2457 0.0000 0.7577 1 ]
ALEX_PBE
agm003288486
Sr5Au2
data_[Sr20Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.2887] _cell_length_b [7.3848] _cell_length_c [8.2384] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr5Au2] _chemical_formula_sum '[Sr20 Au8]' _cell_volume [1102.5159] _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 8 0.0935 0.0959 0.4167 1 Sr Sr1 8 0.2154 0.4165 0.8133 1 Sr Sr2 4 0.0000 0.4258 0.7500 1 Au Au3 8 0.1120 0.2967 0.0834 1 ]
ALEX_PBE
agm005857653
Sn(Pd4Pt)2
data_[Sn2Pd16Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3590] _cell_length_b [3.9972] _cell_length_c [6.2414] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn(Pd4Pt)2] _chemical_formula_sum '[Sn2 Pd16 Pt4]' _cell_volume [346.6337] _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 [ Sn Sn0 2 0.0000 0.5000 0.5000 1 Pd Pd1 4 0.0462 0.0000 0.2271 1 Pd Pd2 4 0.0914 0.5000 0.9531 1 Pd Pd3 4 0.1367 0.0000 0.6818 1 Pd Pd4 4 0.1828 0.5000 0.4084 1 Pt Pt5 4 0.2261 0.0000 0.1330 1 ]
OQMD
1446398
NaBeAs
data_[Na3Be3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.2884] _cell_length_b [6.2884] _cell_length_c [4.3152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NaBeAs] _chemical_formula_sum '[Na3 Be3 As3]' _cell_volume [147.7798] _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 0.5599 0.5000 1 Be Be1 3 0.0000 0.2720 0.0000 1 As As2 2 0.3333 0.6667 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004376032
Li2TlOs
data_[Li2Tl1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7362] _cell_length_b [4.4482] _cell_length_c [5.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2TlOs] _chemical_formula_sum '[Li2 Tl1 Os1]' _cell_volume [65.1356] _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 0.8654 0.5000 0.2575 1 Li Li1 1 0.8957 0.0000 0.0145 1 Tl Tl2 1 0.2151 0.5000 0.7512 1 Os Os3 1 0.5238 0.0000 0.4768 1 ]
ALEX_PBE
agm005034223
NpBeTlSe3
data_[Np2Be2Tl2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.4070] _cell_length_b [3.9918] _cell_length_c [9.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NpBeTlSe3] _chemical_formula_sum '[Np2 Be2 Tl2 Se6]' _cell_volume [338.7099] _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 [ Np Np0 2 0.1729 0.7500 0.1504 1 Be Be1 2 0.4219 0.2500 0.3979 1 Tl Tl2 2 0.2932 0.2500 0.7810 1 Se Se3 2 0.0402 0.7500 0.8333 1 Se Se4 2 0.3303 0.7500 0.4747 1 Se Se5 2 0.3943 0.2500 0.1543 1 ]
ALEX_PBE
agm001205040
ErFeRh2
data_[Er1Fe1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3709] _cell_length_b [4.3709] _cell_length_c [3.4328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErFeRh2] _chemical_formula_sum '[Er1 Fe1 Rh2]' _cell_volume [65.5841] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002289615
GdMn2Zn3
data_[Gd1Mn2Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2678] _cell_length_b [5.2678] _cell_length_c [4.2561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [GdMn2Zn3] _chemical_formula_sum '[Gd1 Mn2 Zn3]' _cell_volume [102.2824] _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 [ Gd Gd0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.0000 1 Zn Zn2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004103378
CrCdTc2
data_[Cr1Cd1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9821] _cell_length_b [2.9821] _cell_length_c [7.2290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrCdTc2] _chemical_formula_sum '[Cr1 Cd1 Tc2]' _cell_volume [64.2873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.7789 1 Cd Cd1 1 0.0000 0.0000 0.5021 1 Tc Tc2 1 0.0000 0.0000 0.0053 1 Tc Tc3 1 0.5000 0.5000 0.2138 1 ]
ALEX_PBE
agm004165498
Re2RuPb
data_[Re4Ru2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2734] _cell_length_b [8.6837] _cell_length_c [2.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Re2RuPb] _chemical_formula_sum '[Re4 Ru2 Pb2]' _cell_volume [134.3432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.2500 0.2500 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004394108
AlTlIr2
data_[Al1Tl1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2729] _cell_length_b [4.2729] _cell_length_c [3.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTlIr2] _chemical_formula_sum '[Al1 Tl1 Ir2]' _cell_volume [64.7550] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001828456
Dy3Ga
data_[Dy3Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3924] _cell_length_b [3.4331] _cell_length_c [10.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy3Ga] _chemical_formula_sum '[Dy3 Ga1]' _cell_volume [116.5142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.5000 0.4700 1 Dy Dy1 1 0.5000 0.0000 0.7285 1 Dy Dy2 1 0.5000 0.5000 0.1590 1 Ga Ga3 1 0.0000 0.0000 0.9758 1 ]
ALEX_PBE
agm005763773
CaThZn4
data_[Ca2Th2Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2399] _cell_length_b [4.2399] _cell_length_c [15.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaThZn4] _chemical_formula_sum '[Ca2 Th2 Zn8]' _cell_volume [271.1576] _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 0.5000 1 Th Th1 2 0.0000 0.5000 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0833 1 Zn Zn3 4 0.0000 0.5000 0.1679 1 ]
ALEX_PBE
agm002311672
HfGaS2
data_[Hf2Ga2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5309] _cell_length_b [3.5309] _cell_length_c [16.1317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfGaS2] _chemical_formula_sum '[Hf2 Ga2 S4]' _cell_volume [174.1765] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 S S2 4 0.3333 0.6667 0.5955 1 ]
ALEX_PBE
agm003355028
Tb2U3Se8
data_[Tb4U6Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6758] _cell_length_b [8.1295] _cell_length_c [6.8806] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2U3Se8] _chemical_formula_sum '[Tb4 U6 Se16]' _cell_volume [779.0254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2442 0.5000 0.1663 1 U U1 4 0.0000 0.2573 0.5000 1 U U2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.1250 0.2412 0.9151 1 Se Se4 4 0.1158 0.5000 0.4038 1 Se Se5 4 0.1201 0.0000 0.4200 1 ]
OQMD
1627776
Mg2ScIn
data_[Mg8Sc4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.0214] _cell_length_b [6.5417] _cell_length_c [10.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg2ScIn] _chemical_formula_sum '[Mg8 Sc4 In4]' _cell_volume [356.0915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.5000 0.2451 0.9104 1 Mg Mg1 2 0.0000 0.0000 0.8375 1 Mg Mg2 2 0.5000 0.0000 0.1659 1 Sc Sc3 2 0.0000 0.0000 0.3407 1 Sc Sc4 2 0.5000 0.0000 0.6578 1 In In5 4 0.0000 0.2497 0.0886 1 ]
ALEX_PBE
agm004046386
Li2ScSi
data_[Li4Sc2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.3679] _cell_length_b [3.0891] _cell_length_c [5.8166] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7383] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li2ScSi] _chemical_formula_sum '[Li4 Sc2 Si2]' _cell_volume [148.6071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0118 0.0000 0.0117 1 Li Li1 2 0.2591 0.0000 0.8159 1 Sc Sc2 2 0.4846 0.0000 0.4529 1 Si Si3 2 0.2444 0.5000 0.2195 1 ]
ALEX_PBE
agm004843732
Ce2TmPaSb4
data_[Ce2Tm1Pa1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6610] _cell_length_b [4.4261] _cell_length_c [7.6805] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2TmPaSb4] _chemical_formula_sum '[Ce2 Tm1 Pa1 Sb4]' _cell_volume [245.5647] _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 0.5000 0.5000 1 Ce Ce1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Pa Pa3 1 0.5000 0.5000 0.0000 1 Sb Sb4 2 0.2457 0.5000 0.2395 1 Sb Sb5 2 0.2512 0.0000 0.7594 1 ]
ALEX_PBE
agm005793655
Li(ErZn3)2
data_[Li1Er2Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.7605] _cell_length_b [7.7605] _cell_length_c [3.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li(ErZn3)2] _chemical_formula_sum '[Li1 Er2 Zn6]' _cell_volume [168.8597] _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 Er Er1 2 0.3333 0.6667 0.0000 1 Zn Zn2 6 0.0000 0.3255 0.5000 1 ]
ALEX_PBE
agm002989141
Li2Tl2Ru
data_[Li4Tl4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5860] _cell_length_b [7.5860] _cell_length_c [3.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2Tl2Ru] _chemical_formula_sum '[Li4 Tl4 Ru2]' _cell_volume [181.6256] _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 0.1501 0.6501 0.5000 1 Tl Tl1 4 0.1539 0.3461 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004458195
RbW
data_[Rb8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [13.6859] _cell_length_b [13.6859] _cell_length_c [4.5378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [RbW] _chemical_formula_sum '[Rb8 W8]' _cell_volume [849.9549] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1394 0.4075 0.0000 1 Rb Rb1 4 0.1761 0.6964 0.5000 1 W W2 4 0.3687 0.4667 0.5000 1 W W3 4 0.3834 0.5697 0.0000 1 ]
ALEX_PBE
agm004700776
Ac3LaPm3Te8
data_[Ac9La3Pm9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1020] _cell_length_b [9.1020] _cell_length_c [22.7997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3LaPm3Te8] _chemical_formula_sum '[Ac9 La3 Pm9 Te24]' _cell_volume [1635.8061] _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 [ Ac Ac0 9 0.0000 0.5000 0.5000 1 La La1 3 -0.0000 -0.0000 0.0000 1 Pm Pm2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0128 0.5064 0.2524 1 Te Te4 6 0.0000 0.0000 0.2556 1 ]
OQMD
420164
YErGe2
data_[Y4Er4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1653] _cell_length_b [7.1653] _cell_length_c [7.1653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YErGe2] _chemical_formula_sum '[Y4 Er4 Ge8]' _cell_volume [367.8820] _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 Er Er1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002285283
Mg2PI2
data_[Mg2P1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8238] _cell_length_b [3.8238] _cell_length_c [10.5917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2PI2] _chemical_formula_sum '[Mg2 P1 I2]' _cell_volume [134.1166] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.8519 1 P P1 1 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.3247 1 ]
ALEX_SCAN
agm004251994
Ba2ScRh
data_[Ba2Sc1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6513] _cell_length_b [4.6513] _cell_length_c [5.1004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2ScRh] _chemical_formula_sum '[Ba2 Sc1 Rh1]' _cell_volume [110.3441] _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 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1612721
CsKAsAu
data_[Cs2K2As2Au2] 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 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4730] _cell_length_b [6.6307] _cell_length_c [6.8177] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsKAsAu] _chemical_formula_sum '[Cs2 K2 As2 Au2]' _cell_volume [277.7638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0357 0.2500 0.1682 1 K K1 2 0.3238 0.7500 0.5100 1 As As2 2 0.2831 0.2500 0.7342 1 Au Au3 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004861928
Hf2ZrPaC4
data_[Hf2Zr1Pa1C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.8758] _cell_length_b [3.3865] _cell_length_c [5.8796] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Hf2ZrPaC4] _chemical_formula_sum '[Hf2 Zr1 Pa1 C4]' _cell_volume [110.4577] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 Pa Pa3 1 0.0000 0.5000 0.5000 1 C C4 2 0.2560 0.5000 0.2508 1 C C5 2 0.2612 0.0000 0.7576 1 ]
ALEX_PBE
agm001529354
Ti2CuSnB
data_[Ti2Cu1Sn1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1233] _cell_length_b [5.1233] _cell_length_c [4.0389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2CuSnB] _chemical_formula_sum '[Ti2 Cu1 Sn1 B1]' _cell_volume [106.0136] _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 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 B B3 1 0.0000 0.0000 0.5000 1 ]