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8.78k
ALEX_PBE
agm005183195
TbNdCdAg
data_[Tb1Nd1Cd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7409] _cell_length_b [3.7409] _cell_length_c [7.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbNdCdAg] _chemical_formula_sum '[Tb1 Nd1 Cd1 Ag1]' _cell_volume [105.8363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5969 1 Nd Nd1 1 0.5000 0.5000 0.1123 1 Cd Cd2 1 0.0000 0.0000 0.8443 1 Ag Ag3 1 0.0000 0.0000 0.3744 1 ]
OQMD
875252
TbUMo
data_[Tb4U4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5725] _cell_length_b [6.5725] _cell_length_c [6.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbUMo] _chemical_formula_sum '[Tb4 U4 Mo4]' _cell_volume [283.9185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004081578
YCd2Cu
data_[Y2Cd4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1752] _cell_length_b [3.4885] _cell_length_c [12.2057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YCd2Cu] _chemical_formula_sum '[Y2 Cd4 Cu2]' _cell_volume [177.7775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.0000 0.2877 1 Cd Cd1 2 0.0000 0.0000 0.9435 1 Cd Cd2 2 0.5000 0.0000 0.5584 1 Cu Cu3 2 0.0000 0.0000 0.6993 1 ]
ALEX_PBE
agm005765220
Pa2TiP3
data_[Pa2Ti1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8125] _cell_length_b [3.8125] _cell_length_c [9.4057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2TiP3] _chemical_formula_sum '[Pa2 Ti1 P3]' _cell_volume [118.3955] _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 [ Pa Pa0 2 0.3333 0.6667 0.6814 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.1390 1 P P3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002682698
Ni2HN
data_[Ni8H4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9504] _cell_length_b [4.9504] _cell_length_c [4.9504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ni2HN] _chemical_formula_sum '[Ni8 H4 N4]' _cell_volume [121.3142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 8 0.2500 0.2500 0.2500 1 H H1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1672602
Dy2Ho3TmCoTe2
data_[Dy4Ho6Tm2Co2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.2363] _cell_length_b [16.5564] _cell_length_c [9.4279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2Ho3TmCoTe2] _chemical_formula_sum '[Dy4 Ho6 Tm2 Co2 Te4]' _cell_volume [505.1521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1670 0.8325 1 Ho Ho1 4 0.0000 0.1604 0.1604 1 Ho Ho2 2 0.0000 0.0000 0.6799 1 Tm Tm3 2 0.0000 0.0000 0.3301 1 Co Co4 2 0.0000 0.0000 0.0061 1 Te Te5 4 0.0000 0.1665 0.4991 1 ]
ALEX_PBE
agm001414747
LuThI
data_[Lu1Th1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.3692] _cell_length_b [5.3692] _cell_length_c [3.6791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuThI] _chemical_formula_sum '[Lu1 Th1 I1]' _cell_volume [91.8521] _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 [ Lu Lu0 1 0.0000 0.0000 0.5000 1 Th Th1 1 0.3333 0.6667 0.0000 1 I I2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm003488335
Tm2Cd6Ag
data_[Tm4Cd12Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2976] _cell_length_b [8.6476] _cell_length_c [5.8215] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Cd6Ag] _chemical_formula_sum '[Tm4 Cd12 Ag2]' _cell_volume [417.0071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1687 0.5000 0.6751 1 Cd Cd1 8 0.1695 0.3335 0.1707 1 Cd Cd2 4 0.0000 0.1638 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004023196
BeIr2Cl
data_[Be1Ir2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7680] _cell_length_b [2.7680] _cell_length_c [9.0161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeIr2Cl] _chemical_formula_sum '[Be1 Ir2 Cl1]' _cell_volume [69.0795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.4844 1 Ir Ir1 1 0.0000 0.0000 0.0928 1 Ir Ir2 1 0.5000 0.5000 0.2907 1 Cl Cl3 1 0.5000 0.5000 0.6320 1 ]
ALEX_PBE
agm003289438
Ti4Ga3
data_[Ti8Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3969] _cell_length_b [3.3969] _cell_length_c [20.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti4Ga3] _chemical_formula_sum '[Ti8 Ga6]' _cell_volume [231.5225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.1436 1 Ti Ti1 4 0.0000 0.0000 0.4269 1 Ga Ga2 4 0.0000 0.0000 0.2854 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004244349
KMnHg2
data_[K1Mn1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4122] _cell_length_b [3.6580] _cell_length_c [8.2142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KMnHg2] _chemical_formula_sum '[K1 Mn1 Hg2]' _cell_volume [102.5277] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.3100 1 ]
ALEX_PBE
agm003579719
Sm6Sn3Ru
data_[Sm12Sn6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1418] _cell_length_b [8.8564] _cell_length_c [12.4119] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7665] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sm6Sn3Ru] _chemical_formula_sum '[Sm12 Sn6 Ru2]' _cell_volume [597.3979] _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 0.0521 0.6577 0.4400 1 Sm Sm1 4 0.3471 0.1932 0.4392 1 Sm Sm2 4 0.3921 0.5442 0.2670 1 Sn Sn3 4 0.1597 0.6167 0.7602 1 Sn Sn4 2 0.0000 0.0000 0.5000 1 Ru Ru5 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004496740
K2Zn3CdF12
data_[K6Zn9Cd3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5044] _cell_length_b [7.5044] _cell_length_c [17.7559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Zn3CdF12] _chemical_formula_sum '[K6 Zn9 Cd3 F36]' _cell_volume [865.9801] _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 0.3740 1 Zn Zn1 9 0.0000 0.5000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0200 0.5100 0.6114 1 F F4 18 0.0724 0.5362 0.8395 1 ]
ALEX_PBE
agm003370386
Li5(AlAg6)2
data_[Li10Al4Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7305] _cell_length_b [5.5801] _cell_length_c [8.3184] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5(AlAg6)2] _chemical_formula_sum '[Li10 Al4 Ag24]' _cell_volume [697.8555] _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 0.1384 0.5000 0.8681 1 Li Li1 4 0.2197 0.5000 0.4211 1 Li Li2 2 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.2546 0.0000 1 Ag Ag4 8 0.1376 0.2517 0.6018 1 Ag Ag5 8 0.2036 0.2468 0.1297 1 Ag Ag6 4 0.0272 0.5000 0.3041 1 Ag Ag7 4 0.0880 0.0000 0.2780 1 ]
ALEX_PBE
agm003706347
TbDy3Sc
data_[Tb2Dy6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1792] _cell_length_b [5.5373] _cell_length_c [9.4266] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0457] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbDy3Sc] _chemical_formula_sum '[Tb2 Dy6 Sc2]' _cell_volume [304.8826] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.4327 0.2500 0.2017 1 Dy Dy1 2 0.1653 0.7500 0.9969 1 Dy Dy2 2 0.2273 0.2500 0.7915 1 Dy Dy3 2 0.3605 0.7500 0.4031 1 Sc Sc4 2 0.0349 0.2500 0.4040 1 ]
OQMD
387360
Cr2CoCu
data_[Cr8Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7084] _cell_length_b [5.7084] _cell_length_c [5.7084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CoCu] _chemical_formula_sum '[Cr8 Co4 Cu4]' _cell_volume [186.0118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-18302
Mn2MoP12
data_[Mn8Mo4P48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.0008] _cell_length_b [5.7366] _cell_length_c [10.5875] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn2MoP12] _chemical_formula_sum '[Mn8 Mo4 P48]' _cell_volume [874.3167] _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 [ Mn Mn0 8 0.1805 0.8082 0.0456 1 Mo Mo1 4 0.0000 0.3049 0.7500 1 P P2 8 0.0334 0.0439 0.4260 1 P P3 8 0.0611 0.3603 0.1661 1 P P4 8 0.1163 0.5515 0.5030 1 P P5 8 0.1522 0.1767 0.7400 1 P P6 8 0.1778 0.1749 0.3353 1 P P7 8 0.2272 0.1760 0.0755 1 ]
OQMD
1473742
FeTe
data_[Fe9Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.6894] _cell_length_b [10.6894] _cell_length_c [3.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [FeTe] _chemical_formula_sum '[Fe9 Te9]' _cell_volume [365.7700] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 9 0.0758 0.1516 0.9031 1 Te Te1 9 0.2166 0.4333 0.0596 1 ]
ALEX_PBE
agm003711235
Tm3MgPd
data_[Tm12Mg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6054] _cell_length_b [5.4394] _cell_length_c [9.1864] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm3MgPd] _chemical_formula_sum '[Tm12 Mg4 Pd4]' _cell_volume [533.9023] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1138 0.0000 0.7703 1 Tm Tm1 4 0.1144 0.5000 0.4064 1 Tm Tm2 4 0.1697 0.0000 0.1802 1 Mg Mg3 4 0.1069 0.5000 0.9601 1 Pd Pd4 4 0.1256 0.0000 0.4711 1 ]
OQMD
347093
UBr3
data_[U1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7206] _cell_length_b [4.7206] _cell_length_c [4.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UBr3] _chemical_formula_sum '[U1 Br3]' _cell_volume [105.1939] _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 [ U U0 1 0.0000 0.0000 0.0000 1 Br Br1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005257217
LiSm2SO2
data_[Li1Sm2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0103] _cell_length_b [4.0103] _cell_length_c [7.3567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiSm2SO2] _chemical_formula_sum '[Li1 Sm2 S1 O2]' _cell_volume [102.4644] _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 0.3333 0.6667 0.9169 1 Sm Sm1 1 0.3333 0.6667 0.3196 1 Sm Sm2 1 0.6667 0.3333 0.6741 1 S S3 1 0.0000 0.0000 0.9977 1 O O4 1 0.3333 0.6667 0.6525 1 O O5 1 0.6667 0.3333 0.3592 1 ]
ALEX_SCAN
agm003266625
Ag5Sb4
data_[Ag10Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2813] _cell_length_b [9.2813] _cell_length_c [4.3456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag5Sb4] _chemical_formula_sum '[Ag10 Sb8]' _cell_volume [374.3437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.1603 0.8397 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.0000 0.3044 0.0000 1 ]
ALEX_PBE
agm005449355
YPb5
data_[Y1Pb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.2729] _cell_length_b [6.2729] _cell_length_c [5.9740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YPb5] _chemical_formula_sum '[Y1 Pb5]' _cell_volume [203.5802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.5000 0.5000 1 Pb Pb2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004668141
Cs3V2AgO8
data_[Cs3V2Ag1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1323] _cell_length_b [6.1323] _cell_length_c [8.3195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3V2AgO8] _chemical_formula_sum '[Cs3 V2 Ag1 O8]' _cell_volume [270.9430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7243 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 V V2 2 0.3333 0.6667 0.2838 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1732 0.3465 0.3411 1 O O5 2 0.3333 0.6667 0.0798 1 ]
ALEX_PBE
agm004245852
Mn2InHg
data_[Mn2In1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0418] _cell_length_b [4.7743] _cell_length_c [4.9312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mn2InHg] _chemical_formula_sum '[Mn2 In1 Hg1]' _cell_volume [71.6131] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0622 1 Mn Mn1 1 0.0000 0.5000 0.6903 1 In In2 1 0.5000 0.5000 0.1757 1 Hg Hg3 1 0.5000 0.0000 0.5718 1 ]
ALEX_PBE
agm005692149
Dy6Tm2Zr
data_[Dy6Tm2Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5195] _cell_length_b [3.5195] _cell_length_c [25.6810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Dy6Tm2Zr] _chemical_formula_sum '[Dy6 Tm2 Zr1]' _cell_volume [275.4834] _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 2 0.0000 0.0000 0.1012 1 Dy Dy1 2 0.6667 0.3333 0.4328 1 Dy Dy2 2 0.6667 0.3333 0.7848 1 Tm Tm3 2 0.0000 0.0000 0.3250 1 Zr Zr4 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm001849121
CrAsPd
data_[Cr2As2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5238] _cell_length_b [3.5238] _cell_length_c [7.7650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CrAsPd] _chemical_formula_sum '[Cr2 As2 Pd2]' _cell_volume [96.4183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.2780 1 As As1 2 0.0000 0.0000 0.9483 1 Pd Pd2 2 0.0000 0.0000 0.6236 1 ]
ALEX_PBE
agm005694176
La2AsRh3
data_[La6As3Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7161] _cell_length_b [5.7161] _cell_length_c [12.2016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2AsRh3] _chemical_formula_sum '[La6 As3 Rh9]' _cell_volume [345.2574] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.3736 1 As As1 3 0.0000 0.0000 0.0000 1 Rh Rh2 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002435219
TaAuC3
data_[Ta1Au1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0140] _cell_length_b [4.0140] _cell_length_c [4.0140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaAuC3] _chemical_formula_sum '[Ta1 Au1 C3]' _cell_volume [64.6724] _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 [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 C C2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004315604
SiNi2Te
data_[Si3Ni6Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7524] _cell_length_b [3.7524] _cell_length_c [15.4981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SiNi2Te] _chemical_formula_sum '[Si3 Ni6 Te3]' _cell_volume [188.9840] _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 [ Si Si0 3 0.0000 0.0000 0.0000 1 Ni Ni1 6 0.0000 0.0000 0.2830 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006050455
Tb(Ce3Se4)2
data_[Tb4Ce24Se32] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.8579] _cell_length_b [11.8579] _cell_length_c [11.8579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb(Ce3Se4)2] _chemical_formula_sum '[Tb4 Ce24 Se32]' _cell_volume [1667.3316] _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 0.0000 0.0000 0.0000 1 Ce Ce1 24 0.0000 0.2500 0.2500 1 Se Se2 24 0.0000 0.0000 0.2472 1 Se Se3 8 0.2500 0.2500 0.2500 1 ]
OQMD
499491
ErSiPb2
data_[Er4Si4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4772] _cell_length_b [7.4772] _cell_length_c [7.4772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErSiPb2] _chemical_formula_sum '[Er4 Si4 Pb8]' _cell_volume [418.0456] _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 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
OQMD
375016
CsSm2Lu
data_[Cs4Sm8Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4773] _cell_length_b [8.4773] _cell_length_c [8.4773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsSm2Lu] _chemical_formula_sum '[Cs4 Sm8 Lu4]' _cell_volume [609.2257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004746994
TlIn2ICl2
data_[Tl2In4I2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2588] _cell_length_b [7.4602] _cell_length_c [8.0715] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlIn2ICl2] _chemical_formula_sum '[Tl2 In4 I2 Cl4]' _cell_volume [436.5497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2702 0.7500 0.8969 1 In In1 4 0.2375 0.5166 0.3042 1 I I2 2 0.2308 0.2500 0.9423 1 Cl Cl3 2 0.0074 0.7500 0.5808 1 Cl Cl4 2 0.4997 0.2500 0.4181 1 ]
ALEX_SCAN
agm004243250
Y2NiHg
data_[Y2Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4604] _cell_length_b [3.4604] _cell_length_c [7.4680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2NiHg] _chemical_formula_sum '[Y2 Ni1 Hg1]' _cell_volume [89.4233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9314 1 Y Y1 1 0.5000 0.5000 0.2957 1 Ni Ni2 1 0.5000 0.5000 0.7320 1 Hg Hg3 1 0.0000 0.0000 0.5409 1 ]
ALEX_PBE
agm001365898
TbNdDyGa
data_[Tb4Nd4Dy4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6148] _cell_length_b [7.6148] _cell_length_c [7.6148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNdDyGa] _chemical_formula_sum '[Tb4 Nd4 Dy4 Ga4]' _cell_volume [441.5486] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005889771
Dy2UPd9
data_[Dy2U1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1239] _cell_length_b [4.1239] _cell_length_c [12.3589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2UPd9] _chemical_formula_sum '[Dy2 U1 Pd9]' _cell_volume [210.1783] _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 2 0.0000 0.0000 0.3375 1 U U1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1621 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3320 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004142543
KLa2Ag
data_[K2La4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7159] _cell_length_b [12.0940] _cell_length_c [3.4584] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KLa2Ag] _chemical_formula_sum '[K2 La4 Ag2]' _cell_volume [249.2567] _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 0.5000 1 La La1 4 0.2500 0.2500 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005516178
Zr7Pt6
data_[Zr21Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6369] _cell_length_b [5.6369] _cell_length_c [27.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr7Pt6] _chemical_formula_sum '[Zr21 Pt18]' _cell_volume [757.5941] _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 [ Zr Zr0 18 0.0070 0.5035 0.9159 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.0472 1 Pt Pt3 6 0.0000 0.0000 0.1551 1 Pt Pt4 6 0.0000 0.0000 0.3325 1 ]
ALEX_PBE
agm004514955
Ac2Be3Si4Pt
data_[Ac2Be3Si4Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1957] _cell_length_b [4.1957] _cell_length_c [10.0519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Be3Si4Pt] _chemical_formula_sum '[Ac2 Be3 Si4 Pt1]' _cell_volume [176.9492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2462 1 Be Be1 2 0.0000 0.5000 0.8774 1 Be Be2 1 0.5000 0.5000 0.5000 1 Si Si3 2 0.0000 0.5000 0.6296 1 Si Si4 1 0.0000 0.0000 0.0000 1 Si Si5 1 0.5000 0.5000 0.0000 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004440031
MgCr2Tc
data_[Mg4Cr8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0189] _cell_length_b [6.0189] _cell_length_c [6.0189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCr2Tc] _chemical_formula_sum '[Mg4 Cr8 Tc4]' _cell_volume [218.0459] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004100865
TaFeOs2
data_[Ta2Fe2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9004] _cell_length_b [3.9004] _cell_length_c [7.6622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaFeOs2] _chemical_formula_sum '[Ta2 Fe2 Os4]' _cell_volume [116.5673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004903777
NdUTl2O8
data_[Nd1U1Tl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3581] _cell_length_b [7.2049] _cell_length_c [5.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6123] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdUTl2O8] _chemical_formula_sum '[Nd1 U1 Tl2 O8]' _cell_volume [169.3866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 U U1 1 0.5000 0.0000 0.0000 1 Tl Tl2 2 0.0000 0.2474 0.5000 1 O O3 4 0.4664 0.2189 0.7608 1 O O4 2 0.0168 0.5000 0.2456 1 O O5 2 0.0277 0.0000 0.2349 1 ]
ALEX_PBE
agm005470818
SiIr4W
data_[Si4Ir16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2594] _cell_length_b [7.2594] _cell_length_c [7.2594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiIr4W] _chemical_formula_sum '[Si4 Ir16 W4]' _cell_volume [382.5674] _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 [ Si Si0 4 0.2500 0.2500 0.2500 1 Ir Ir1 16 0.1249 0.3751 0.8751 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004220809
LaYW
data_[La2Y2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0951] _cell_length_b [4.9629] _cell_length_c [9.6268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaYW] _chemical_formula_sum '[La2 Y2 W2]' _cell_volume [147.8755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0067 1 Y Y1 2 0.0000 0.0000 0.3221 1 W W2 2 0.0000 0.0000 0.6712 1 ]
ALEX_PBE
agm005414099
Li4Ag
data_[Li8Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.0923] _cell_length_b [6.0923] _cell_length_c [6.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Li4Ag] _chemical_formula_sum '[Li8 Ag2]' _cell_volume [226.1265] _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 8 0.2500 0.2500 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003929155
MnCoHg2
data_[Mn3Co3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9776] _cell_length_b [2.9776] _cell_length_c [25.7766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnCoHg2] _chemical_formula_sum '[Mn3 Co3 Hg6]' _cell_volume [197.9246] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 -0.0000 -0.0000 0.5000 1 Co Co1 3 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.0000 0.2528 1 ]
ALEX_PBE
agm001688199
BePHCl2
data_[Be1P1H1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8123] _cell_length_b [4.8123] _cell_length_c [3.2603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BePHCl2] _chemical_formula_sum '[Be1 P1 H1 Cl2]' _cell_volume [75.5035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004840595
Pm2HoNpAs4
data_[Pm2Ho1Np1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2119] _cell_length_b [4.1628] _cell_length_c [7.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2991] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm2HoNpAs4] _chemical_formula_sum '[Pm2 Ho1 Np1 As4]' _cell_volume [204.6430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.5000 0.5000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Np Np3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2457 0.5000 0.2397 1 As As5 2 0.2513 0.0000 0.7604 1 ]
QE_TB
JQE-625415
MoS3
data_[Mo1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [MoS3] _chemical_formula_sum '[Mo1 S3]' _cell_volume [394.2351] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 S S1 3 0.0000 0.2768 0.0000 1 ]
ALEX_PBE
agm003446516
Y4Bi2Ru
data_[Y8Bi4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0472] _cell_length_b [6.5714] _cell_length_c [8.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y4Bi2Ru] _chemical_formula_sum '[Y8 Bi4 Ru2]' _cell_volume [394.0811] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1529 0.5075 0.7998 1 Y Y1 2 0.2977 0.7500 0.4199 1 Y Y2 2 0.3132 0.2500 0.1636 1 Bi Bi3 2 0.1778 0.2500 0.4804 1 Bi Bi4 2 0.4483 0.7500 0.1099 1 Ru Ru5 2 0.0483 0.7500 0.0582 1 ]
OQMD
454901
UMnIn2
data_[U4Mn4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8681] _cell_length_b [6.8681] _cell_length_c [6.8681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UMnIn2] _chemical_formula_sum '[U4 Mn4 In8]' _cell_volume [323.9743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 In In2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004054029
SiNi2Br
data_[Si2Ni4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.3608] _cell_length_b [3.3608] _cell_length_c [11.3817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SiNi2Br] _chemical_formula_sum '[Si2 Ni4 Br2]' _cell_volume [128.5533] _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 [ Si Si0 2 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.2500 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001264517
PrTmSn
data_[Pr1Tm1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1088] _cell_length_b [5.1088] _cell_length_c [4.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrTmSn] _chemical_formula_sum '[Pr1 Tm1 Sn1]' _cell_volume [93.4184] _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 0.3333 0.6667 0.6724 1 Tm Tm1 1 0.6667 0.3333 0.1832 1 Sn Sn2 1 0.0000 0.0000 0.1444 1 ]
ALEX_PBE
agm004389084
K2BaMg
data_[K6Ba3Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3554] _cell_length_b [4.3554] _cell_length_c [41.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2BaMg] _chemical_formula_sum '[K6 Ba3 Mg3]' _cell_volume [686.0702] _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 0.2396 1 Ba Ba1 3 -0.0000 -0.0000 0.0000 1 Mg Mg2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004571165
Na2Np(AgO3)2
data_[Na4Np2Ag4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 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 [6.5009] _cell_length_b [9.3610] _cell_length_c [6.2239] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Np(AgO3)2] _chemical_formula_sum '[Na4 Np2 Ag4 O12]' _cell_volume [334.5560] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1845 0.5000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.3398 0.0000 1 O O3 8 0.1915 0.1509 0.2414 1 O O4 4 0.2098 0.0000 0.8197 1 ]
ALEX_PBE
agm002973676
Cu2Au2Se
data_[Cu4Au4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5127] _cell_length_b [6.5127] _cell_length_c [3.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cu2Au2Se] _chemical_formula_sum '[Cu4 Au4 Se2]' _cell_volume [166.4755] _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 0.1406 0.3594 0.0000 1 Au Au1 4 0.1531 0.6531 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
OQMD
562771
CeMgTi2
data_[Ce4Mg4Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0988] _cell_length_b [7.0988] _cell_length_c [7.0988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeMgTi2] _chemical_formula_sum '[Ce4 Mg4 Ti8]' _cell_volume [357.7271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ti Ti2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1352333
LiZrCuSe3
data_[Li4Zr4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5628] _cell_length_b [3.9689] _cell_length_c [16.2992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiZrCuSe3] _chemical_formula_sum '[Li4 Zr4 Cu4 Se12]' _cell_volume [489.2320] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0659 0.2500 0.7552 1 Zr Zr1 4 0.2397 0.2500 0.0510 1 Cu Cu2 4 0.1042 0.2500 0.3491 1 Se Se3 4 0.0024 0.2500 0.5811 1 Se Se4 4 0.1302 0.7500 0.9457 1 Se Se5 4 0.1900 0.2500 0.2103 1 ]
ALEX_PBE
agm005847614
YZr2Sc9
data_[Y1Zr2Sc9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6079] _cell_length_b [4.6079] _cell_length_c [13.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YZr2Sc9] _chemical_formula_sum '[Y1 Zr2 Sc9]' _cell_volume [295.4130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.3347 1 Sc Sc2 4 0.0000 0.5000 0.1778 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 Sc Sc4 2 0.5000 0.5000 0.3374 1 Sc Sc5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005708302
Pr4Bi8Pd3
data_[Pr4Bi8Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6904] _cell_length_b [4.6904] _cell_length_c [19.5037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr4Bi8Pd3] _chemical_formula_sum '[Pr4 Bi8 Pd3]' _cell_volume [429.0791] _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 2 0.0000 0.5000 0.1177 1 Pr Pr1 2 0.0000 0.5000 0.6120 1 Bi Bi2 2 0.0000 0.0000 0.2523 1 Bi Bi3 2 0.0000 0.5000 0.4241 1 Bi Bi4 2 0.0000 0.5000 0.9182 1 Bi Bi5 2 0.5000 0.5000 0.2521 1 Pd Pd6 1 0.0000 0.0000 0.0000 1 Pd Pd7 1 0.0000 0.0000 0.5000 1 Pd Pd8 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001934593
CeNd2Ru
data_[Ce3Nd6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5306] _cell_length_b [3.5306] _cell_length_c [32.3210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeNd2Ru] _chemical_formula_sum '[Ce3 Nd6 Ru3]' _cell_volume [348.9012] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Nd Nd1 6 0.0000 0.0000 0.1048 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004737949
UTc(PRu)2
data_[U2Tc2P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9252] _cell_length_b [6.7979] _cell_length_c [6.9532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [UTc(PRu)2] _chemical_formula_sum '[U2 Tc2 P4 Ru4]' _cell_volume [185.5344] _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 [ U U0 2 0.0000 0.1070 0.0061 1 Tc Tc1 2 0.5000 0.1903 0.3555 1 P P2 2 0.0000 0.3779 0.3087 1 P P3 2 0.5000 0.1396 0.7048 1 Ru Ru4 2 0.0000 0.3397 0.6388 1 Ru Ru5 2 0.5000 0.4014 0.9406 1 ]
MP
mp-1079718
Rb2Ni3S4
data_[Rb8Ni12S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.9062] _cell_length_b [10.0645] _cell_length_c [13.4346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Rb2Ni3S4] _chemical_formula_sum '[Rb8 Ni12 S16]' _cell_volume [798.5831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0000 0.0000 0.3415 1 Ni Ni1 8 0.2500 0.2500 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 S S3 16 0.0000 0.1673 0.1065 1 ]
ALEX_PBE
agm002828449
MoRu2F
data_[Mo4Ru8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6076] _cell_length_b [6.6076] _cell_length_c [5.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MoRu2F] _chemical_formula_sum '[Mo4 Ru8 F4]' _cell_volume [228.5424] _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 [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2279 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005019496
PmFeSi2Mo
data_[Pm2Fe2Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0027] _cell_length_b [4.0027] _cell_length_c [10.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmFeSi2Mo] _chemical_formula_sum '[Pm2 Fe2 Si4 Mo2]' _cell_volume [173.4746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.7500 1 Si Si2 4 0.0000 0.0000 0.3835 1 Mo Mo3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004420917
LiTlP2
data_[Li2Tl2P4] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7102] _cell_length_b [3.8460] _cell_length_c [10.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiTlP2] _chemical_formula_sum '[Li2 Tl2 P4]' _cell_volume [147.6782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.5000 0.2464 1 ]
ALEX_PBE
agm001477974
BeHg2RuS
data_[Be1Hg2Ru1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6700] _cell_length_b [5.6700] _cell_length_c [3.5505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeHg2RuS] _chemical_formula_sum '[Be1 Hg2 Ru1 S1]' _cell_volume [114.1445] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003652407
Ce4YSe5
data_[Ce8Y2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1776] _cell_length_b [4.1776] _cell_length_c [29.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce4YSe5] _chemical_formula_sum '[Ce8 Y2 Se10]' _cell_volume [515.1313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1993 1 Ce Ce1 4 0.0000 0.0000 0.3998 1 Y Y2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.0977 1 Se Se4 4 0.0000 0.0000 0.2997 1 Se Se5 2 0.0000 0.0000 0.5000 1 ]
OQMD
449088
PuTiMo2
data_[Pu4Ti4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4509] _cell_length_b [6.4509] _cell_length_c [6.4509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuTiMo2] _chemical_formula_sum '[Pu4 Ti4 Mo8]' _cell_volume [268.4542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004572407
Sr2Sm(CoO3)2
data_[Sr6Sm3Co6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9930] _cell_length_b [5.9930] _cell_length_c [17.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Sm(CoO3)2] _chemical_formula_sum '[Sr6 Sm3 Co6 O18]' _cell_volume [551.1323] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2003 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Co Co2 6 0.0000 0.0000 0.4206 1 O O3 18 0.0133 0.5066 0.7582 1 ]
MP
mp-3909
ZrAlCo2
data_[Zr4Al4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0820] _cell_length_b [6.0820] _cell_length_c [6.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrAlCo2] _chemical_formula_sum '[Zr4 Al4 Co8]' _cell_volume [224.9731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-574201
Li2Pb
data_[Li4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5940] _cell_length_b [3.5940] _cell_length_c [8.8685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Pb] _chemical_formula_sum '[Li4 Pb2]' _cell_volume [114.5523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.1740 1 Pb Pb1 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002786300
YHgTe2
data_[Y3Hg3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0856] _cell_length_b [4.0856] _cell_length_c [27.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YHgTe2] _chemical_formula_sum '[Y3 Hg3 Te6]' _cell_volume [402.4594] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1 Hg Hg1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.1041 1 ]
ALEX_PBE
agm003566616
TbSm5Tl3
data_[Tb2Sm10Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.5383] _cell_length_b [9.5383] _cell_length_c [6.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [TbSm5Tl3] _chemical_formula_sum '[Tb2 Sm10 Tl6]' _cell_volume [539.1651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.3356 0.7500 1 Sm Sm2 4 0.3333 0.6667 0.5000 1 Tl Tl3 6 0.0000 0.3297 0.2500 1 ]
ALEX_PBE
agm003486821
La2TbI6
data_[La4Tb2I12] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.0469] _cell_length_b [8.0469] _cell_length_c [12.2014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [La2TbI6] _chemical_formula_sum '[La4 Tb2 I12]' _cell_volume [790.0733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3379 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 I I2 8 0.2111 0.2111 0.1619 1 I I3 4 0.2265 0.2265 0.5000 1 ]
ALEX_PBE
agm003102999
MnCuSe2
data_[Mn4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.6686] _cell_length_b [7.5507] _cell_length_c [6.3797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [MnCuSe2] _chemical_formula_sum '[Mn4 Cu4 Se8]' _cell_volume [321.2370] _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 [ Mn Mn0 4 0.0645 0.6212 0.0020 1 Cu Cu1 4 0.0937 0.1075 0.9913 1 Se Se2 4 0.0728 0.6309 0.6422 1 Se Se3 4 0.1094 0.1350 0.6143 1 ]
ALEX_PBE
agm004982400
PrNd6Tm2Th
data_[Pr4Nd24Tm8Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4268] _cell_length_b [15.0786] _cell_length_c [9.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8029] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrNd6Tm2Th] _chemical_formula_sum '[Pr4 Nd24 Tm8 Th4]' _cell_volume [1376.4301] _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 0.4050 0.7500 1 Nd Nd1 8 0.0661 0.1719 0.9415 1 Nd Nd2 8 0.0945 0.3925 0.1190 1 Nd Nd3 8 0.2041 0.2191 0.3151 1 Tm Tm4 8 0.2427 0.0455 0.5518 1 Th Th5 4 0.0000 0.0320 0.2500 1 ]
ALEX_PBE
agm004150267
BaTl2Pt
data_[Ba1Tl2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8439] _cell_length_b [3.8439] _cell_length_c [7.9130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaTl2Pt] _chemical_formula_sum '[Ba1 Tl2 Pt1]' _cell_volume [116.9206] _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 0.5429 1 Tl Tl1 1 0.0000 0.0000 0.9607 1 Tl Tl2 1 0.5000 0.5000 0.2036 1 Pt Pt3 1 0.5000 0.5000 0.7928 1 ]
ALEX_PBE
agm004989184
Ce2HoZnC
data_[Ce2Ho1Zn1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8984] _cell_length_b [4.8984] _cell_length_c [4.8829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2HoZnC] _chemical_formula_sum '[Ce2 Ho1 Zn1 C1]' _cell_volume [117.1634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005145724
NaSm2AlO5
data_[Na2Sm4Al2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6027] _cell_length_b [6.6027] _cell_length_c [5.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [NaSm2AlO5] _chemical_formula_sum '[Na2 Sm4 Al2 O10]' _cell_volume [246.5370] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.1788 0.3212 0.5000 1 Al Al2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1337 0.6337 0.2331 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006076226
AcTb4Dy5
data_[Ac2Tb8Dy10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2742] _cell_length_b [3.5894] _cell_length_c [11.0837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcTb4Dy5] _chemical_formula_sum '[Ac2 Tb8 Dy10]' _cell_volume [687.2037] _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 0.0273 0.0000 0.7424 1 Tb Tb1 4 0.1517 0.5000 0.2498 1 Ac Ac2 2 0.0000 0.5000 0.0000 1 Dy Dy3 4 0.1734 0.0000 0.5483 1 Dy Dy4 4 0.1768 0.0000 0.9417 1 Dy Dy5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004567053
La2B(PdPt2)2
data_[La4B2Pd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0238] _cell_length_b [6.0238] _cell_length_c [8.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2B(PdPt2)2] _chemical_formula_sum '[La4 B2 Pd4 Pt8]' _cell_volume [321.4980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 B B1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.2626 1 Pt Pt3 8 0.2463 0.7537 0.5000 1 ]
ALEX_PBE
agm001313912
TmThMgRu
data_[Tm4Th4Mg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1979] _cell_length_b [7.1979] _cell_length_c [7.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmThMgRu] _chemical_formula_sum '[Tm4 Th4 Mg4 Ru4]' _cell_volume [372.9282] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002703922
Hf2CoN
data_[Hf8Co4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0991] _cell_length_b [6.0991] _cell_length_c [6.0991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2CoN] _chemical_formula_sum '[Hf8 Co4 N4]' _cell_volume [226.8798] _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 [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003830502
AlZnCd2
data_[Al4Zn4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7284] _cell_length_b [6.7284] _cell_length_c [6.7284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlZnCd2] _chemical_formula_sum '[Al4 Zn4 Cd8]' _cell_volume [304.6106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003447523
Be(CuAu2)2
data_[Be2Cu4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7007] _cell_length_b [2.8084] _cell_length_c [6.3819] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2729] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be(CuAu2)2] _chemical_formula_sum '[Be2 Cu4 Au8]' _cell_volume [218.2595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2379 0.0000 0.1699 1 Au Au2 4 0.0818 0.0000 0.7379 1 Au Au3 4 0.1243 0.5000 0.3395 1 ]
ALEX_PBE
agm006121459
Y5ScN6
data_[Y10Sc2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9517] _cell_length_b [10.3118] _cell_length_c [5.9486] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y5ScN6] _chemical_formula_sum '[Y10 Sc2 N12]' _cell_volume [344.2292] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1651 0.5000 1 Y Y1 4 0.0000 0.3331 0.0000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2443 0.8375 0.2454 1 N N5 4 0.2432 0.0000 0.7549 1 ]
ALEX_PBE
agm004206802
TlZnAu2
data_[Tl2Zn2Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6394] _cell_length_b [7.8292] _cell_length_c [3.6774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlZnAu2] _chemical_formula_sum '[Tl2 Zn2 Au4]' _cell_volume [162.3619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.2500 0.2500 0.0000 1 ]
MP
mp-733600
Sb3H36(C3I2)4
data_[Sb12H144C48I32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [15.5617] _cell_length_b [15.5617] _cell_length_c [15.5617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Sb3H36(C3I2)4] _chemical_formula_sum '[Sb12 H144 C48 I32]' _cell_volume [3768.5051] _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 [ Sb Sb0 12 0.0000 0.2500 0.3750 1 H H1 48 0.0015 0.8785 0.7625 1 H H2 48 0.0163 0.0926 0.8484 1 H H3 48 0.0460 0.4136 0.3416 1 C C4 48 0.0376 0.3582 0.2989 1 I I5 16 0.0590 0.4410 0.5590 1 I I6 16 0.0662 0.0662 0.0662 1 ]
ALEX_PBE
agm005707324
BaClO2
data_[Ba1Cl1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0825] _cell_length_b [5.0605] _cell_length_c [4.9167] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaClO2] _chemical_formula_sum '[Ba1 Cl1 O2]' _cell_volume [97.5393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Cl Cl1 1 0.5000 0.5000 0.0000 1 O O2 2 0.3690 0.0000 0.5583 1 ]
ALEX_PBE
agm005814783
Mn14BeFe
data_[Mn28Be2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.8464] _cell_length_b [5.5066] _cell_length_c [8.0249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mn14BeFe] _chemical_formula_sum '[Mn28 Be2 Fe2]' _cell_volume [346.7319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2518 0.2209 0.1191 1 Mn Mn1 4 0.0000 0.2103 0.9133 1 Mn Mn2 4 0.2293 0.0000 0.3970 1 Mn Mn3 4 0.2655 0.0000 0.8521 1 Mn Mn4 4 0.5000 0.2215 0.3451 1 Mn Mn5 2 0.0000 0.0000 0.1785 1 Mn Mn6 2 0.0000 0.0000 0.6431 1 Be Be7 2 0.5000 0.0000 0.0769 1 Fe Fe8 2 0.5000 0.0000 0.6101 1 ]
OQMD
322806
URe3
data_[U2Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9586] _cell_length_b [5.9586] _cell_length_c [4.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [URe3] _chemical_formula_sum '[U2 Re6]' _cell_volume [134.0725] _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 [ U U0 2 0.3333 0.6667 0.7500 1 Re Re1 6 0.1654 0.3308 0.2500 1 ]
ALEX_PBE
agm003398418
Ce(NdSm)2
data_[Ce2Nd4Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6164] _cell_length_b [4.6164] _cell_length_c [16.7256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(NdSm)2] _chemical_formula_sum '[Ce2 Nd4 Sm4]' _cell_volume [356.4345] _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 Nd Nd1 4 0.0000 0.0000 0.4073 1 Sm Sm2 4 0.0000 0.5000 0.2500 1 ]
OQMD
835700
NbCrAu
data_[Nb4Cr4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0412] _cell_length_b [6.0412] _cell_length_c [6.0412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCrAu] _chemical_formula_sum '[Nb4 Cr4 Au4]' _cell_volume [220.4822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
OQMD
484630
InSb2Au
data_[In4Sb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2799] _cell_length_b [7.2799] _cell_length_c [7.2799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InSb2Au] _chemical_formula_sum '[In4 Sb8 Au4]' _cell_volume [385.8102] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004802778
TbBe(ZnPd2)2
data_[Tb3Be3Zn6Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3775] _cell_length_b [4.3775] _cell_length_c [22.9023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbBe(ZnPd2)2] _chemical_formula_sum '[Tb3 Be3 Zn6 Pd12]' _cell_volume [380.0682] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Zn Zn2 6 0.0000 0.0000 0.2464 1 Pd Pd3 6 0.0000 0.0000 0.1324 1 Pd Pd4 6 0.0000 0.0000 0.4005 1 ]
ALEX_PBE
agm003942905
K2PtSe
data_[K4Pt2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8218] _cell_length_b [2.8150] _cell_length_c [8.9846] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2PtSe] _chemical_formula_sum '[K4 Pt2 Se2]' _cell_volume [222.4834] _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 0.2455 0.5000 0.7509 1 Pt Pt1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003627765
PuIn2Hg
data_[Pu2In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7957] _cell_length_b [4.7957] _cell_length_c [8.9576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuIn2Hg] _chemical_formula_sum '[Pu2 In4 Hg2]' _cell_volume [206.0156] _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 [ Pu Pu0 2 0.0000 0.5000 0.2392 1 In In1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.7444 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
OQMD
383721
La2CoB
data_[La8Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9370] _cell_length_b [6.9370] _cell_length_c [6.9370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2CoB] _chemical_formula_sum '[La8 Co4 B4]' _cell_volume [333.8287] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]