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8.78k
OQMD
1743372
CdGe2(ClO)2
data_[Cd2Ge4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5581] _cell_length_b [3.5515] _cell_length_c [7.5807] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdGe2(ClO)2] _chemical_formula_sum '[Cd2 Ge4 Cl4 O4]' _cell_volume [276.3966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.1831 0.0000 0.7890 1 Cl Cl2 4 0.0618 0.5000 0.2991 1 O O3 4 0.2063 0.0000 0.0692 1 ]
ALEX_PBE
agm001633202
La2ZnCoBr
data_[La2Zn1Co1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2807] _cell_length_b [5.2807] _cell_length_c [4.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2ZnCoBr] _chemical_formula_sum '[La2 Zn1 Co1 Br1]' _cell_volume [131.1691] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1114797
CaNiPt2
data_[Ca4Ni4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4415] _cell_length_b [6.4415] _cell_length_c [6.4415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNiPt2] _chemical_formula_sum '[Ca4 Ni4 Pt8]' _cell_volume [267.2794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001031389
TaSbH
data_[Ta32Sb32H32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [14.1667] _cell_length_b [14.1667] _cell_length_c [8.0246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [TaSbH] _chemical_formula_sum '[Ta32 Sb32 H32]' _cell_volume [1610.5107] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.1457 0.2835 0.8093 1 Ta Ta1 16 0.1611 0.1965 0.1810 1 Sb Sb2 16 0.0037 0.3257 0.2658 1 Sb Sb3 16 0.0080 0.1342 0.6321 1 H H4 16 0.1318 0.2150 0.4195 1 H H5 16 0.1537 0.3127 0.0503 1 ]
ALEX_PBE
agm005869369
Pr4ZnAu
data_[Pr4Zn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7595] _cell_length_b [3.7595] _cell_length_c [12.6126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr4ZnAu] _chemical_formula_sum '[Pr4 Zn1 Au1]' _cell_volume [178.2647] _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 0.0000 0.3552 1 Pr Pr1 2 0.5000 0.5000 0.1429 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1094037
CePRhO
data_[Ce1P1Rh1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1389] _cell_length_b [4.1389] _cell_length_c [4.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CePRhO] _chemical_formula_sum '[Ce1 P1 Rh1 O1]' _cell_volume [66.7413] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.3333 0.6667 0.0000 1 P P1 1 0.6667 0.3333 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1528306
Yb7Sn(PbN)2
data_[Yb14Sn2Pb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8486] _cell_length_b [23.7581] _cell_length_c [4.9206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Yb7Sn(PbN)2] _chemical_formula_sum '[Yb14 Sn2 Pb4 N4]' _cell_volume [566.8279] _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 [ Yb Yb0 4 0.0000 0.0956 0.0000 1 Yb Yb1 4 0.0000 0.1979 0.5000 1 Yb Yb2 4 0.0000 0.4026 0.5000 1 Yb Yb3 2 0.0000 0.0000 0.5000 1 Sn Sn4 2 0.0000 0.5000 0.0000 1 Pb Pb5 4 0.0000 0.2960 0.0000 1 N N6 4 0.0000 0.1035 0.5000 1 ]
ALEX_SCAN
agm004104890
La2AlCo
data_[La2Al1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.9032] _cell_length_b [4.4440] _cell_length_c [6.0239] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [La2AlCo] _chemical_formula_sum '[La2 Al1 Co1]' _cell_volume [99.9897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0086 0.0000 0.9186 1 La La1 1 0.7527 0.5000 0.3639 1 Al Al2 1 0.3232 0.0000 0.5128 1 Co Co3 1 0.4155 0.5000 0.7047 1 ]
ALEX_PBE
agm001934701
HoTm2Ru
data_[Ho3Tm6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4434] _cell_length_b [3.4434] _cell_length_c [31.7751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoTm2Ru] _chemical_formula_sum '[Ho3 Tm6 Ru3]' _cell_volume [326.2826] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.1069 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004352512
TeOs2W
data_[Te2Os4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9997] _cell_length_b [3.9997] _cell_length_c [8.1465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TeOs2W] _chemical_formula_sum '[Te2 Os4 W2]' _cell_volume [130.3266] _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 [ Te Te0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.2500 1 W W3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005586575
Ag2WF6
data_[Ag4W2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.9885] _cell_length_b [6.3444] _cell_length_c [9.3703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ag2WF6] _chemical_formula_sum '[Ag4 W2 F12]' _cell_volume [356.0146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.5000 0.3005 1 W W1 2 0.0000 0.0000 0.5000 1 F F2 8 0.1958 0.1235 0.3482 1 F F3 4 0.1594 0.7118 0.5000 1 ]
OQMD
1707107
Mn(FeO3)2
data_[Mn2Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.4922] _cell_length_b [5.0077] _cell_length_c [8.0626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Mn(FeO3)2] _chemical_formula_sum '[Mn2 Fe4 O12]' _cell_volume [181.3720] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.1869 1 O O2 8 0.2384 0.8339 0.1666 1 O O3 4 0.2040 0.3316 0.0000 1 ]
ALEX_PBE
agm002798054
Ba2TaAu
data_[Ba8Ta4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.0711] _cell_length_b [9.0711] _cell_length_c [6.6423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2TaAu] _chemical_formula_sum '[Ba8 Ta4 Au4]' _cell_volume [546.5592] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2235 0.7500 0.1250 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005983651
Tm2Hg5Bi
data_[Tm4Hg10Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.7377] _cell_length_b [13.4804] _cell_length_c [4.3654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tm2Hg5Bi] _chemical_formula_sum '[Tm4 Hg10 Bi2]' _cell_volume [396.4995] _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 0.2327 0.6211 0.5000 1 Hg Hg1 4 0.0393 0.2458 0.0000 1 Hg Hg2 4 0.2170 0.8635 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Bi Bi4 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002257524
EuBr2
data_[Eu4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2153] _cell_length_b [7.2153] _cell_length_c [7.2153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuBr2] _chemical_formula_sum '[Eu4 Br8]' _cell_volume [375.6263] _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 [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Br Br1 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002522746
CsMg3Sb
data_[Cs1Mg3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7916] _cell_length_b [5.7916] _cell_length_c [5.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsMg3Sb] _chemical_formula_sum '[Cs1 Mg3 Sb1]' _cell_volume [194.2635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Mg Mg1 3 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004823012
NaPr(PbSe2)2
data_[Na1Pr1Pb2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4406] _cell_length_b [4.3446] _cell_length_c [7.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7381] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaPr(PbSe2)2] _chemical_formula_sum '[Na1 Pr1 Pb2 Se4]' _cell_volume [231.5180] _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 [ Na Na0 1 0.0000 0.5000 0.0000 1 Pr Pr1 1 0.5000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 Se Se4 2 0.2542 0.0000 0.2425 1 Se Se5 2 0.2570 0.5000 0.7622 1 ]
MP
mp-28011
Tl2Sn2S3
data_[Tl8Sn8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.4332] _cell_length_b [8.3094] _cell_length_c [7.1910] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tl2Sn2S3] _chemical_formula_sum '[Tl8 Sn8 S12]' _cell_volume [828.9480] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1224 0.1142 0.5235 1 Sn Sn1 8 0.1195 0.3782 0.9603 1 S S2 8 0.2268 0.4176 0.6888 1 S S3 4 0.0000 0.4107 0.2500 1 ]
ALEX_PBE
agm005208127
SmDyPdAu
data_[Sm2Dy2Pd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7131] _cell_length_b [3.8004] _cell_length_c [10.7268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SmDyPdAu] _chemical_formula_sum '[Sm2 Dy2 Pd2 Au2]' _cell_volume [192.1379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.1396 1 Dy Dy1 2 0.5000 0.0000 0.8634 1 Pd Pd2 2 0.0000 0.0000 0.4129 1 Au Au3 2 0.5000 0.0000 0.5840 1 ]
ALEX_PBE
agm003589955
K(Na3Sn)4
data_[K2Na24Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [11.3488] _cell_length_b [11.3488] _cell_length_c [11.3488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [K(Na3Sn)4] _chemical_formula_sum '[K2 Na24 Sn8]' _cell_volume [1461.6536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Na Na1 24 0.0000 0.1883 0.3248 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1486876
LaTaN2O
data_[La12Ta12N24O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7403] _cell_length_b [8.0607] _cell_length_c [17.2380] _cell_angle_alpha [89.9661] _cell_angle_beta [89.9184] _cell_angle_gamma [89.9775] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaTaN2O] _chemical_formula_sum '[La12 Ta12 N24 O12]' _cell_volume [797.6169] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0073 0.7425 0.5030 1 La La1 1 0.0121 0.7434 0.1710 1 La La2 1 0.0286 0.7462 0.8347 1 La La3 1 0.4651 0.2455 0.6702 1 La La4 1 0.4687 0.2540 0.9975 1 La La5 1 0.4694 0.2591 0.3364 1 La La6 1 0.5146 0.7417 0.6689 1 La La7 1 0.5148 0.7469 0.3354 1 La La8 1 0.5231 0.7457 0.9945 1 La La9 1 0.9621 0.2535 0.1638 1 La La10 1 0.9687 0.2487 0.5007 1 La La11 1 0.9835 0.2509 0.8351 1 Ta Ta12 1 0.0028 0.5113 0.0018 1 Ta Ta13 1 0.0090 0.9950 0.3382 1 Ta Ta14 1 0.0109 0.9891 0.9965 1 Ta Ta15 1 0.4851 0.9980 0.1612 1 Ta Ta16 1 0.4897 0.9969 0.5076 1 Ta Ta17 1 0.4908 0.4942 0.4957 1 Ta Ta18 1 0.5022 0.5054 0.1600 1 Ta Ta19 1 0.5028 0.4942 0.8359 1 Ta Ta20 1 0.5160 0.9950 0.8333 1 Ta Ta21 1 0.9828 0.5024 0.3339 1 Ta Ta22 1 0.9859 0.9896 0.6646 1 Ta Ta23 1 0.9938 0.4985 0.6752 1 N N24 1 0.2068 0.4593 0.0983 1 N N25 1 0.2164 0.4601 0.7585 1 N N26 1 0.2173 0.0400 0.0956 1 N N27 1 0.2238 0.0353 0.4235 1 N N28 1 0.2288 0.4619 0.4245 1 N N29 1 0.2635 0.9617 0.9245 1 N N30 1 0.2761 0.5351 0.9283 1 N N31 1 0.2919 0.9652 0.5958 1 N N32 1 0.4728 0.7521 0.8069 1 N N33 1 0.5027 0.2496 0.8564 1 N N34 1 0.5027 0.7535 0.1456 1 N N35 1 0.5215 0.2503 0.5226 1 N N36 1 0.5221 0.7508 0.4755 1 N N37 1 0.7075 0.4541 0.0735 1 N N38 1 0.7176 0.4593 0.7375 1 N N39 1 0.7214 0.0399 0.7394 1 N N40 1 0.7315 0.4600 0.4078 1 N N41 1 0.7654 0.9621 0.9122 1 N N42 1 0.7800 0.5392 0.9082 1 N N43 1 0.7804 0.5210 0.2405 1 N N44 1 0.7988 0.9736 0.5691 1 N N45 1 0.9760 0.7519 0.0311 1 N N46 1 0.9833 0.7534 0.3530 1 N N47 1 0.9952 0.7488 0.6862 1 O O48 1 0.0105 0.2480 0.9781 1 O O49 1 0.0310 0.2535 0.6376 1 O O50 1 0.0403 0.2497 0.3031 1 O O51 1 0.2128 0.0528 0.7583 1 O O52 1 0.2878 0.5447 0.2629 1 O O53 1 0.2901 0.9638 0.2605 1 O O54 1 0.2936 0.5389 0.5929 1 O O55 1 0.5066 0.2471 0.1968 1 O O56 1 0.7115 0.0587 0.0774 1 O O57 1 0.7250 0.0537 0.3968 1 O O58 1 0.7966 0.9740 0.2355 1 O O59 1 0.8010 0.5291 0.5707 1 ]
OQMD
959995
LuNiPt
data_[Lu4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0653] _cell_length_b [6.0653] _cell_length_c [6.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuNiPt] _chemical_formula_sum '[Lu4 Ni4 Pt4]' _cell_volume [223.1255] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006042151
Pm8YIr6
data_[Pm24Y3Ir18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4582] _cell_length_b [8.4582] _cell_length_c [18.4789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm8YIr6] _chemical_formula_sum '[Pm24 Y3 Ir18]' _cell_volume [1144.8985] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0028 0.3390 0.7785 1 Pm Pm1 6 0.0000 0.0000 0.3319 1 Y Y2 3 0.0000 0.0000 0.0000 1 Ir Ir3 18 0.0006 0.3347 0.6100 1 ]
ALEX_PBE
agm003398723
Ac(InGe)2
data_[Ac2In4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5572] _cell_length_b [4.5572] _cell_length_c [12.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(InGe)2] _chemical_formula_sum '[Ac2 In4 Ge4]' _cell_volume [263.2469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3998 1 ]
OQMD
540859
CsPrRe2
data_[Cs4Pr4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2945] _cell_length_b [7.2945] _cell_length_c [7.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsPrRe2] _chemical_formula_sum '[Cs4 Pr4 Re8]' _cell_volume [388.1381] _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 Pr Pr1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002600762
CrSi3As
data_[Cr1Si3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5193] _cell_length_b [4.5193] _cell_length_c [4.5193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrSi3As] _chemical_formula_sum '[Cr1 Si3 As1]' _cell_volume [92.3044] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001605667
Ba2SrAlF
data_[Ba2Sr1Al1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5917] _cell_length_b [5.5917] _cell_length_c [5.2828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2SrAlF] _chemical_formula_sum '[Ba2 Sr1 Al1 F1]' _cell_volume [165.1806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004740299
K2SrTlBi2
data_[K4Sr2Tl2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.6882] _cell_length_b [9.8560] _cell_length_c [8.3201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [K2SrTlBi2] _chemical_formula_sum '[K4 Sr2 Tl2 Bi4]' _cell_volume [466.4513] _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 0.3453 0.3278 1 K K1 2 0.5000 0.4207 0.0092 1 Sr Sr2 2 0.0000 0.0229 0.0152 1 Tl Tl3 2 0.5000 0.1902 0.6620 1 Bi Bi4 2 0.0000 0.2956 0.7520 1 Bi Bi5 2 0.5000 0.1234 0.2794 1 ]
ALEX_PBE
agm003540210
CaSm2Mg9
data_[Ca3Sm6Mg27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1056] _cell_length_b [6.1056] _cell_length_c [29.8666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSm2Mg9] _chemical_formula_sum '[Ca3 Sm6 Mg27]' _cell_volume [964.2192] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.1466 1 Mg Mg2 18 0.0039 0.5020 0.9153 1 Mg Mg3 6 0.0000 0.0000 0.3343 1 Mg Mg4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004033951
ZnMoCl2
data_[Zn2Mo2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8416] _cell_length_b [3.8416] _cell_length_c [11.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnMoCl2] _chemical_formula_sum '[Zn2 Mo2 Cl4]' _cell_volume [166.8156] _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 [ Zn Zn0 2 0.0000 0.5000 0.7500 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005074052
CsPrNdI6
data_[Cs4Pr4Nd4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [11.1857] _cell_length_b [11.6845] _cell_length_c [16.4652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CsPrNdI6] _chemical_formula_sum '[Cs4 Pr4 Nd4 I24]' _cell_volume [2151.9884] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2500 0.4189 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Nd Nd2 4 0.0000 0.0000 0.0000 1 I I3 16 0.2075 0.0405 0.8733 1 I I4 4 0.0000 0.2500 0.0665 1 I I5 4 0.0000 0.2500 0.6564 1 ]
ALEX_PBE
agm003826281
Ca2CoMo
data_[Ca4Co2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5509] _cell_length_b [5.1259] _cell_length_c [10.2200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ca2CoMo] _chemical_formula_sum '[Ca4 Co2 Mo2]' _cell_volume [186.0218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.7790 1 Ca Ca1 2 0.0000 0.5000 0.9916 1 Co Co2 2 0.0000 0.5000 0.5478 1 Mo Mo3 2 0.0000 0.0000 0.1817 1 ]
ALEX_PBE
agm005665700
Ca2MgAg6
data_[Ca2Mg1Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.2667] _cell_length_b [8.2667] _cell_length_c [3.3739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ca2MgAg6] _chemical_formula_sum '[Ca2 Mg1 Ag6]' _cell_volume [199.6734] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.3333 0.6667 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.3305 0.5000 1 ]
ALEX_PBE
agm003330133
Pu3Fe2Ge3
data_[Pu12Fe8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2263] _cell_length_b [10.1792] _cell_length_c [14.2950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pu3Fe2Ge3] _chemical_formula_sum '[Pu12 Fe8 Ge12]' _cell_volume [614.9807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.0000 0.4092 0.1121 1 Pu Pu1 4 0.0000 0.1081 0.2500 1 Fe Fe2 8 0.0000 0.2783 0.5857 1 Ge Ge3 8 0.0000 0.1140 0.0452 1 Ge Ge4 4 0.0000 0.1887 0.7500 1 ]
OQMD
307006
SrDy
data_[Sr1Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2946] _cell_length_b [4.2946] _cell_length_c [4.2946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrDy] _chemical_formula_sum '[Sr1 Dy1]' _cell_volume [79.2070] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002914310
Ca2InHg2
data_[Ca4In2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2080] _cell_length_b [4.2080] _cell_length_c [17.2629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2InHg2] _chemical_formula_sum '[Ca4 In2 Hg4]' _cell_volume [305.6851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.3965 1 In In1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001608673
KRbBa2Bi
data_[K1Rb1Ba2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9340] _cell_length_b [6.9340] _cell_length_c [7.1492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRbBa2Bi] _chemical_formula_sum '[K1 Rb1 Ba2 Bi1]' _cell_volume [343.7389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Ba Ba2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003597809
YTlIn
data_[Y16Tl16In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [10.5932] _cell_length_b [11.7799] _cell_length_c [13.2403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [YTlIn] _chemical_formula_sum '[Y16 Tl16 In16]' _cell_volume [1652.2127] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0882 0.2500 0.7500 1 Tl Tl1 16 0.1250 0.1250 0.1250 1 In In2 16 0.0000 0.0000 0.3027 1 ]
ALEX_PBE
agm004451740
YTc
data_[Y4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.9390] _cell_length_b [5.9390] _cell_length_c [5.5851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [YTc] _chemical_formula_sum '[Y4 Tc4]' _cell_volume [196.9988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1932 0.8068 0.0000 1 Tc Tc1 4 0.1396 0.8604 0.5000 1 ]
OQMD
513834
BaHg2Mo
data_[Ba4Hg8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5235] _cell_length_b [7.5235] _cell_length_c [7.5235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaHg2Mo] _chemical_formula_sum '[Ba4 Hg8 Mo4]' _cell_volume [425.8497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004118344
BaAlCo2
data_[Ba3Al3Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1593] _cell_length_b [4.1593] _cell_length_c [17.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaAlCo2] _chemical_formula_sum '[Ba3 Al3 Co6]' _cell_volume [265.3990] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.2543 1 Al Al1 3 0.0000 0.0000 0.4387 1 Co Co2 3 0.0000 0.0000 0.0657 1 Co Co3 3 0.0000 0.0000 0.7413 1 ]
ALEX_PBE
agm004039002
Cu2RuW
data_[Cu4Ru2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7737] _cell_length_b [2.7319] _cell_length_c [4.6436] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cu2RuW] _chemical_formula_sum '[Cu4 Ru2 W2]' _cell_volume [109.6383] _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 2 0.2510 0.0000 0.7714 1 Cu Cu1 2 0.4964 0.5000 0.9790 1 Ru Ru2 2 0.0047 0.5000 0.4853 1 W W3 2 0.2479 0.5000 0.2643 1 ]
ALEX_PBE
agm005125093
Zr2BiP
data_[Zr6Bi3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8460] _cell_length_b [3.8460] _cell_length_c [20.8243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr2BiP] _chemical_formula_sum '[Zr6 Bi3 P3]' _cell_volume [266.7609] _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 3 0.0000 0.0000 0.0654 1 Zr Zr1 3 0.0000 0.0000 0.2677 1 Bi Bi2 3 0.0000 0.0000 0.4994 1 P P3 3 0.0000 0.0000 0.6675 1 ]
ALEX_PBE
agm005789966
CoNiCl6
data_[Co2Ni2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9748] _cell_length_b [11.2519] _cell_length_c [5.9750] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoNiCl6] _chemical_formula_sum '[Co2 Ni2 Cl12]' _cell_volume [367.4790] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Cl Cl2 8 0.2432 0.3654 0.7428 1 Cl Cl3 4 0.2245 0.0000 0.7760 1 ]
ALEX_PBE
agm004995886
CsLaAuS2
data_[Cs2La2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.9977] _cell_length_b [5.1922] _cell_length_c [8.3435] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8373] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CsLaAuS2] _chemical_formula_sum '[Cs2 La2 Au2 S4]' _cell_volume [340.2891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.1563 0.2500 1 La La1 2 0.0000 0.4921 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2222 0.3281 0.5374 1 ]
ALEX_PBE
agm004525989
Ba2InAg4Sn3
data_[Ba2In1Ag4Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.8858] _cell_length_b [4.8858] _cell_length_c [11.5127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2InAg4Sn3] _chemical_formula_sum '[Ba2 In1 Ag4 Sn3]' _cell_volume [274.8264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2577 1 In In1 1 0.5000 0.5000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.8668 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Ag Ag4 1 0.5000 0.5000 0.5000 1 Sn Sn5 2 0.0000 0.5000 0.6250 1 Sn Sn6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002763359
NbPF2
data_[Nb3P3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7709] _cell_length_b [2.7709] _cell_length_c [31.2799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbPF2] _chemical_formula_sum '[Nb3 P3 F6]' _cell_volume [207.9825] _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 [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.8823 1 ]
ALEX_PBE
agm001994222
Ac2PRh
data_[Ac6P3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3724] _cell_length_b [4.3724] _cell_length_c [21.6480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PRh] _chemical_formula_sum '[Ac6 P3 Rh3]' _cell_volume [358.4235] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2521 1 P P1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1368790
TiS5
data_[Ti4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3534] _cell_length_b [13.6940] _cell_length_c [11.3602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TiS5] _chemical_formula_sum '[Ti4 S20]' _cell_volume [521.6767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.3153 0.2500 1 S S1 8 0.0000 0.0755 0.6593 1 S S2 8 0.0000 0.2221 0.0590 1 S S3 4 0.0000 0.3160 0.7500 1 ]
ALEX_PBE
agm005810020
SrUN3
data_[Sr1U1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2797] _cell_length_b [4.2797] _cell_length_c [4.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrUN3] _chemical_formula_sum '[Sr1 U1 N3]' _cell_volume [78.3862] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002909506
La(NbAs)2
data_[La2Nb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0156] _cell_length_b [4.0156] _cell_length_c [13.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La(NbAs)2] _chemical_formula_sum '[La2 Nb4 As4]' _cell_volume [215.3886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.3828 1 ]
ALEX_PBE
agm001599024
TaMnGa2Ru
data_[Ta1Mn1Ga2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8640] _cell_length_b [4.8640] _cell_length_c [4.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaMnGa2Ru] _chemical_formula_sum '[Ta1 Mn1 Ga2 Ru1]' _cell_volume [108.7634] _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 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004828268
NaCa2SbS4
data_[Na1Ca2Sb1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9176] _cell_length_b [4.0293] _cell_length_c [6.9727] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5493] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaCa2SbS4] _chemical_formula_sum '[Na1 Ca2 Sb1 S4]' _cell_volume [184.2544] _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 [ Na Na0 1 0.5000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Ca Ca2 1 0.0000 0.5000 0.5000 1 Sb Sb3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2471 0.0000 0.7388 1 S S5 2 0.2553 0.5000 0.2573 1 ]
ALEX_PBE
agm003743323
Ti4MnN
data_[Ti8Mn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4819] _cell_length_b [5.3044] _cell_length_c [5.8070] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ti4MnN] _chemical_formula_sum '[Ti8 Mn2 N2]' _cell_volume [166.0288] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1067 0.1680 0.1905 1 Ti Ti1 4 0.3440 0.6396 0.1213 1 Mn Mn2 2 0.5000 0.0000 0.0000 1 N N3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002577833
HgRh3I
data_[Hg1Rh3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9190] _cell_length_b [4.9190] _cell_length_c [4.9190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgRh3I] _chemical_formula_sum '[Hg1 Rh3 I1]' _cell_volume [119.0239] _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 [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Rh Rh1 3 0.0000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001553319
La2FeTcH
data_[La2Fe1Tc1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4397] _cell_length_b [5.4397] _cell_length_c [4.2794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2FeTcH] _chemical_formula_sum '[La2 Fe1 Tc1 H1]' _cell_volume [126.6302] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004052776
BaAlPb2
data_[Ba4Al4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8810] _cell_length_b [7.8810] _cell_length_c [7.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaAlPb2] _chemical_formula_sum '[Ba4 Al4 Pb8]' _cell_volume [489.4810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003452232
Zn2CuPt4
data_[Zn4Cu2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6628] _cell_length_b [4.6628] _cell_length_c [10.8307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2CuPt4] _chemical_formula_sum '[Zn4 Cu2 Pt8]' _cell_volume [235.4830] _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 [ Zn Zn0 4 0.0000 0.0000 0.3654 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005768174
HfBe17Rh
data_[Hf3Be51Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.3730] _cell_length_b [7.3730] _cell_length_c [10.7465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HfBe17Rh] _chemical_formula_sum '[Hf3 Be51 Rh3]' _cell_volume [505.9312] _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 [ Hf Hf0 3 0.0000 0.0000 0.3407 1 Be Be1 18 0.0401 0.3671 0.6667 1 Be Be2 9 0.1728 0.3456 0.4827 1 Be Be3 9 0.1730 0.3461 0.1787 1 Be Be4 9 0.1735 0.3471 0.8376 1 Be Be5 3 0.0000 0.0000 0.0959 1 Be Be6 3 0.0000 0.0000 0.8981 1 Rh Rh7 3 0.0000 0.0000 0.6680 1 ]
ALEX_PBE
agm003353862
Li2Mn3O8
data_[Li4Mn6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4413] _cell_length_b [5.8486] _cell_length_c [4.9673] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Mn3O8] _chemical_formula_sum '[Li4 Mn6 O16]' _cell_volume [282.0905] _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 0.1924 0.5000 0.6505 1 Mn Mn1 4 0.0000 0.2597 0.0000 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1000 0.2361 0.7498 1 O O4 4 0.1046 0.0000 0.2459 1 O O5 4 0.1099 0.5000 0.2136 1 ]
ALEX_SCAN
agm001524258
BeHg2PtN
data_[Be1Hg2Pt1N1] 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 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2100] _cell_length_b [5.2100] _cell_length_c [4.2412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeHg2PtN] _chemical_formula_sum '[Be1 Hg2 Pt1 N1]' _cell_volume [115.1215] _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 Pt Pt2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002456088
Cr3CdSn
data_[Cr3Cd1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0707] _cell_length_b [5.0707] _cell_length_c [5.0707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3CdSn] _chemical_formula_sum '[Cr3 Cd1 Sn1]' _cell_volume [130.3795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 ]
OQMD
901503
KSrRh
data_[K4Sr4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1908] _cell_length_b [7.1908] _cell_length_c [7.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrRh] _chemical_formula_sum '[K4 Sr4 Rh4]' _cell_volume [371.8135] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
OQMD
680687
BaWO3
data_[Ba1W1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8904] _cell_length_b [3.8904] _cell_length_c [4.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaWO3] _chemical_formula_sum '[Ba1 W1 O3]' _cell_volume [63.9260] _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 W W1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004857885
La4NdSm2Cd
data_[La4Nd1Sm2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9443] _cell_length_b [5.9443] _cell_length_c [7.7056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4NdSm2Cd] _chemical_formula_sum '[La4 Nd1 Sm2 Cd1]' _cell_volume [272.2795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2277 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Sm Sm3 1 0.5000 0.5000 0.0000 1 Cd Cd4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003857232
Ba2LaW
data_[Ba2La1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7950] _cell_length_b [5.6012] _cell_length_c [6.5575] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2LaW] _chemical_formula_sum '[Ba2 La1 W1]' _cell_volume [135.4206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.1204 0.0000 0.2726 1 La La1 1 0.5000 0.5000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005010309
CePuIO2
data_[Ce2Pu2I2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3082] _cell_length_b [4.1245] _cell_length_c [8.0863] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CePuIO2] _chemical_formula_sum '[Ce2 Pu2 I2 O4]' _cell_volume [233.5026] _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 0.3325 0.2500 0.5803 1 Pu Pu1 2 0.3453 0.2500 0.0851 1 I I2 2 0.0495 0.7500 0.2552 1 O O3 2 0.4868 0.7500 0.6169 1 O O4 2 0.4969 0.2500 0.8704 1 ]
OQMD
1022075
SrAlCdAu
data_[Sr4Al4Cd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1331] _cell_length_b [7.1331] _cell_length_c [7.1331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrAlCdAu] _chemical_formula_sum '[Sr4 Al4 Cd4 Au4]' _cell_volume [362.9428] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003712324
BaTl3Sn
data_[Ba2Tl6Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9641] _cell_length_b [7.1546] _cell_length_c [7.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaTl3Sn] _chemical_formula_sum '[Ba2 Tl6 Sn2]' _cell_volume [347.5666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0375 0.2500 0.2954 1 Tl Tl1 4 0.4920 0.0086 0.7557 1 Tl Tl2 2 0.2053 0.2500 0.9016 1 Sn Sn3 2 0.2458 0.7500 0.3990 1 ]
QE_TB
JQE-843735
YN2
data_[Y1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2139] _cell_length_b [3.2139] _cell_length_c [5.4493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YN2] _chemical_formula_sum '[Y1 N2]' _cell_volume [48.7452] _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 N N1 2 0.0000 0.0000 0.3996 1 ]
ALEX_PBE
agm001208347
Ac2YGe
data_[Ac2Y1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1265] _cell_length_b [5.1265] _cell_length_c [4.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2YGe] _chemical_formula_sum '[Ac2 Y1 Ge1]' _cell_volume [128.5571] _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 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004746559
TaFe(PtRh)2
data_[Ta2Fe2Pt4Rh4] 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 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1332] _cell_length_b [5.4301] _cell_length_c [6.8159] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7457] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TaFe(PtRh)2] _chemical_formula_sum '[Ta2 Fe2 Pt4 Rh4]' _cell_volume [183.7268] _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 0.3862 0.7500 0.1801 1 Fe Fe1 2 0.3895 0.2500 0.1590 1 Pt Pt2 4 0.1306 0.0014 0.8344 1 Rh Rh3 2 0.2425 0.2500 0.4753 1 Rh Rh4 2 0.2452 0.7500 0.5089 1 ]
ALEX_PBE
agm003762947
KAuBr6
data_[K1Au1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1199] _cell_length_b [7.8105] _cell_length_c [7.9756] _cell_angle_alpha [96.4399] _cell_angle_beta [106.2005] _cell_angle_gamma [91.5177] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KAuBr6] _chemical_formula_sum '[K1 Au1 Br6]' _cell_volume [303.7786] _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 0.5000 0.0000 1 Au Au1 1 0.0000 0.0000 0.0000 1 Br Br2 2 0.0784 0.7539 0.1764 1 Br Br3 2 0.1824 0.8398 0.7752 1 Br Br4 2 0.3100 0.4009 0.4178 1 ]
ALEX_PBE
agm001674152
BaNiAs2Br
data_[Ba1Ni1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5733] _cell_length_b [4.5733] _cell_length_c [6.4921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNiAs2Br] _chemical_formula_sum '[Ba1 Ni1 As2 Br1]' _cell_volume [135.7843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001669234
NiHgPb2I
data_[Ni1Hg1Pb2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2353] _cell_length_b [5.2353] _cell_length_c [5.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHgPb2I] _chemical_formula_sum '[Ni1 Hg1 Pb2 I1]' _cell_volume [143.5701] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1570382
Gd2LuBi3
data_[Gd2Lu1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4603] _cell_length_b [4.4603] _cell_length_c [10.9387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Gd2LuBi3] _chemical_formula_sum '[Gd2 Lu1 Bi3]' _cell_volume [188.4642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.3333 0.6667 0.8310 1 Lu Lu1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.3392 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004512223
Pm2Ge3PIr4
data_[Pm2Ge3P1Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2729] _cell_length_b [4.2729] _cell_length_c [9.9427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Ge3PIr4] _chemical_formula_sum '[Pm2 Ge3 P1 Ir4]' _cell_volume [181.5301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7396 1 Ge Ge1 2 0.0000 0.5000 0.1343 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 P P3 1 0.5000 0.5000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.3835 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002139753
V3CoC4
data_[V6Co2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9805] _cell_length_b [4.2219] _cell_length_c [11.1160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V3CoC4] _chemical_formula_sum '[V6 Co2 C8]' _cell_volume [139.8790] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.3086 1 V V1 2 0.0000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 C C3 8 0.0000 0.1730 0.1302 1 ]
ALEX_PBE
agm004811000
Pr4GeRhCl2
data_[Pr4Ge1Rh1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4985] _cell_length_b [4.1618] _cell_length_c [7.5826] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7322] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4GeRhCl2] _chemical_formula_sum '[Pr4 Ge1 Rh1 Cl2]' _cell_volume [225.3864] _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 0.2134 0.0000 0.7279 1 Pr Pr1 2 0.2208 0.5000 0.2504 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.5000 0.5000 1 Cl Cl4 1 0.5000 0.0000 0.5000 1 Cl Cl5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001748506
BeCuNO2
data_[Be1Cu1N1O2] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4123] _cell_length_b [3.4123] _cell_length_c [3.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCuNO2] _chemical_formula_sum '[Be1 Cu1 N1 O2]' _cell_volume [41.6621] _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 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003736079
KAgCl4
data_[K2Ag2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6143] _cell_length_b [6.9000] _cell_length_c [7.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0283] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KAgCl4] _chemical_formula_sum '[K2 Ag2 Cl8]' _cell_volume [375.1931] _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 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0585 0.0000 0.8251 1 Cl Cl3 4 0.1760 0.5000 0.4421 1 ]
ALEX_PBE
agm004625607
Na3CaAc2O6
data_[Na6Ca2Ac4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3298] _cell_length_b [11.1062] _cell_length_c [6.0236] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4356] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3CaAc2O6] _chemical_formula_sum '[Na6 Ca2 Ac4 O12]' _cell_volume [399.3314] _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 0.1491 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Ac Ac3 4 0.0000 0.3332 0.0000 1 O O4 8 0.2357 0.1619 0.2230 1 O O5 4 0.2455 0.5000 0.2239 1 ]
ALEX_PBE
agm005884012
Tb3Y3Er
data_[Tb18Y18Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1905] _cell_length_b [6.1905] _cell_length_c [42.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb3Y3Er] _chemical_formula_sum '[Tb18 Y18 Er6]' _cell_volume [1410.5349] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0001 0.3313 0.1327 1 Y Y1 18 0.0002 0.3338 0.9341 1 Er Er2 6 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm004684289
K3Pm3PuO8
data_[K9Pm9Pu3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.1628] _cell_length_b [7.1628] _cell_length_c [19.0399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Pm3PuO8] _chemical_formula_sum '[K9 Pm9 Pu3 O24]' _cell_volume [845.9788] _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 9 0.0000 0.5000 0.5000 1 Pm Pm1 9 0.0000 0.5000 0.0000 1 Pu Pu2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0190 0.5095 0.7256 1 O O4 6 0.0000 0.0000 0.2714 1 ]
ALEX_PBE
agm005762591
RbBaHg12
data_[Rb1Ba1Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9960] _cell_length_b [6.9960] _cell_length_c [14.5844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaHg12] _chemical_formula_sum '[Rb1 Ba1 Hg12]' _cell_volume [713.8073] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.1964 0.5000 0.2458 1 Hg Hg3 2 0.5000 0.5000 0.0938 1 Hg Hg4 2 0.5000 0.5000 0.4034 1 ]
ALEX_PBE
agm004556762
LaTb2(DyY)2
data_[La2Tb4Dy4Y4] 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 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7544] _cell_length_b [3.5307] _cell_length_c [11.8404] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaTb2(DyY)2] _chemical_formula_sum '[La2 Tb4 Dy4 Y4]' _cell_volume [465.7099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1713 0.5000 0.0821 1 La La1 2 0.0000 0.0000 0.5000 1 Y Y2 4 0.0525 0.5000 0.7757 1 Dy Dy3 4 0.2234 0.0000 0.3574 1 ]
ALEX_PBE
agm003403047
Tb2Mg2Cd
data_[Tb8Mg8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2682] _cell_length_b [5.2227] _cell_length_c [9.2685] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Mg2Cd] _chemical_formula_sum '[Tb8 Mg8 Cd4]' _cell_volume [519.4246] _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 0.0372 0.0000 0.3453 1 Tb Tb1 4 0.1627 0.0000 0.0597 1 Mg Mg2 4 0.0246 0.5000 0.8570 1 Mg Mg3 4 0.1430 0.5000 0.5745 1 Cd Cd4 4 0.2419 0.5000 0.2899 1 ]
ALEX_PBE
agm004426019
AlNiRu2
data_[Al1Ni1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7468] _cell_length_b [3.6663] _cell_length_c [5.2836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlNiRu2] _chemical_formula_sum '[Al1 Ni1 Ru2]' _cell_volume [53.2094] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5178 1 Ni Ni1 1 0.5000 0.5000 0.7375 1 Ru Ru2 1 0.0000 0.0000 0.0082 1 Ru Ru3 1 0.5000 0.5000 0.2365 1 ]
ALEX_SCAN
agm004197471
Sc2CoRe
data_[Sc2Co1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5013] _cell_length_b [4.5013] _cell_length_c [3.1058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2CoRe] _chemical_formula_sum '[Sc2 Co1 Re1]' _cell_volume [62.9285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002896219
CdTcSb2
data_[Cd4Tc4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4431] _cell_length_b [6.4431] _cell_length_c [12.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdTcSb2] _chemical_formula_sum '[Cd4 Tc4 Sb8]' _cell_volume [500.3664] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Sb Sb2 8 0.2029 0.2500 0.6250 1 ]
OQMD
932161
PaBeSi
data_[Pa4Be4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9686] _cell_length_b [5.9686] _cell_length_c [5.9686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaBeSi] _chemical_formula_sum '[Pa4 Be4 Si4]' _cell_volume [212.6229] _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 [ Pa Pa0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002969096
Sb2I2Cl
data_[Sb4I4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8421] _cell_length_b [7.8421] _cell_length_c [5.0052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sb2I2Cl] _chemical_formula_sum '[Sb4 I4 Cl2]' _cell_volume [307.8105] _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 [ Sb Sb0 4 0.1327 0.3673 0.0000 1 I I1 4 0.1716 0.6716 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
OQMD
311564
Ho3Lu
data_[Ho12Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8728] _cell_length_b [7.8728] _cell_length_c [7.8728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho3Lu] _chemical_formula_sum '[Ho12 Lu4]' _cell_volume [487.9594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001512626
SnHgBi2Pb
data_[Sn1Hg1Bi2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8977] _cell_length_b [5.8977] _cell_length_c [5.4304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnHgBi2Pb] _chemical_formula_sum '[Sn1 Hg1 Bi2 Pb1]' _cell_volume [188.8849] _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 [ Sn Sn0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002964455
Zn(SnC)2
data_[Zn2Sn4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7447] _cell_length_b [7.7447] _cell_length_c [3.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn(SnC)2] _chemical_formula_sum '[Zn2 Sn4 C4]' _cell_volume [204.1438] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.1966 0.6966 0.0000 1 C C2 4 0.0588 0.5588 0.5000 1 ]
ALEX_PBE
agm003808608
Rb2LaCo
data_[Rb8La4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5782] _cell_length_b [8.5782] _cell_length_c [8.5782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2LaCo] _chemical_formula_sum '[Rb8 La4 Co4]' _cell_volume [631.2209] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005195183
LiPuInAu
data_[Li1Pu1In1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2581] _cell_length_b [3.2581] _cell_length_c [7.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiPuInAu] _chemical_formula_sum '[Li1 Pu1 In1 Au1]' _cell_volume [82.6009] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5448 1 Pu Pu1 1 0.0000 0.0000 0.0930 1 In In2 1 0.5000 0.5000 0.7777 1 Au Au3 1 0.5000 0.5000 0.3693 1 ]
ALEX_PBE
agm001204359
ErNpOs2
data_[Er1Np1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8097] _cell_length_b [4.8097] _cell_length_c [3.3178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErNpOs2] _chemical_formula_sum '[Er1 Np1 Os2]' _cell_volume [76.7521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Np Np1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004188070
Mn2CrPb
data_[Mn2Cr1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0979] _cell_length_b [3.0979] _cell_length_c [6.4186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2CrPb] _chemical_formula_sum '[Mn2 Cr1 Pb1]' _cell_volume [61.5996] _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 2 0.0000 0.0000 0.3055 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005858843
SmTh2Sn9
data_[Sm1Th2Sn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7473] _cell_length_b [4.7473] _cell_length_c [14.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmTh2Sn9] _chemical_formula_sum '[Sm1 Th2 Sn9]' _cell_volume [321.3381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Th Th1 2 0.0000 0.0000 0.3345 1 Sn Sn2 4 0.0000 0.5000 0.1657 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3319 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]