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alldb_clean

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8.78k
OQMD
360775
Sc2PaB
data_[Sc8Pa4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6194] _cell_length_b [6.6194] _cell_length_c [6.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2PaB] _chemical_formula_sum '[Sc8 Pa4 B4]' _cell_volume [290.0423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003937295
ReSbW
data_[Re4Sb4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1270] _cell_length_b [6.1270] _cell_length_c [6.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReSbW] _chemical_formula_sum '[Re4 Sb4 W4]' _cell_volume [230.0137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 W W2 4 0.2500 0.2500 0.7500 1 ]
OQMD
496762
Dy2AsRh
data_[Dy8As4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9847] _cell_length_b [6.9847] _cell_length_c [6.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2AsRh] _chemical_formula_sum '[Dy8 As4 Rh4]' _cell_volume [340.7520] _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 [ Dy Dy0 8 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
OQMD
395647
KDyMg2
data_[K4Dy4Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0164] _cell_length_b [8.0164] _cell_length_c [8.0164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KDyMg2] _chemical_formula_sum '[K4 Dy4 Mg8]' _cell_volume [515.1495] _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 Dy Dy1 4 0.0000 0.0000 0.5000 1 Mg Mg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005696587
Y6TeRu2
data_[Y24Te4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.4762] _cell_length_b [9.6407] _cell_length_c [10.4534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y6TeRu2] _chemical_formula_sum '[Y24 Te4 Ru8]' _cell_volume [954.9970] _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 8 0.0000 0.2053 0.2625 1 Y Y1 8 0.1837 0.5000 0.3283 1 Y Y2 8 0.2169 0.3187 0.0000 1 Te Te3 2 0.0000 0.0000 0.0000 1 Te Te4 2 0.0000 0.0000 0.5000 1 Ru Ru5 4 0.0000 0.3330 0.5000 1 Ru Ru6 4 0.0000 0.5000 0.1234 1 ]
ALEX_PBE
agm003377680
Sm3(YTl)4
data_[Sm6Y8Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7991] _cell_length_b [9.7231] _cell_length_c [18.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3(YTl)4] _chemical_formula_sum '[Sm6 Y8 Tl8]' _cell_volume [677.3992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.0999 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Y Y2 8 0.0000 0.3034 0.3334 1 Tl Tl3 4 0.0000 0.0000 0.2592 1 Tl Tl4 4 0.0000 0.2218 0.5000 1 ]
MP
mp-637292
NaCrS2
data_[Na1Cr1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5769] _cell_length_b [3.5769] _cell_length_c [6.6109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaCrS2] _chemical_formula_sum '[Na1 Cr1 S2]' _cell_volume [73.2511] _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 0.0000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.8044 1 ]
ALEX_PBE
agm001318094
TbYScGa
data_[Tb4Y4Sc4Ga4] 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 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3810] _cell_length_b [7.3810] _cell_length_c [7.3810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbYScGa] _chemical_formula_sum '[Tb4 Y4 Sc4 Ga4]' _cell_volume [402.1064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
OQMD
578247
LaSmAs
data_[La4Sm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9995] _cell_length_b [6.9995] _cell_length_c [6.9995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSmAs] _chemical_formula_sum '[La4 Sm4 As4]' _cell_volume [342.9271] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 As As2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004416058
MgReRu2
data_[Mg1Re1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7307] _cell_length_b [2.7307] _cell_length_c [8.0958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgReRu2] _chemical_formula_sum '[Mg1 Re1 Ru2]' _cell_volume [60.3699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.4916 1 Re Re1 1 0.5000 0.5000 0.7663 1 Ru Ru2 1 0.0000 0.0000 0.0091 1 Ru Ru3 1 0.5000 0.5000 0.2329 1 ]
ALEX_PBE
agm006012447
YU3N4
data_[Y2U6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8948] _cell_length_b [9.7627] _cell_length_c [3.4374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YU3N4] _chemical_formula_sum '[Y2 U6 N8]' _cell_volume [231.3802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 U U1 4 0.2500 0.2500 0.0000 1 U U2 2 0.0000 0.5000 0.5000 1 N N3 4 0.0000 0.2503 0.5000 1 N N4 4 0.2432 0.5000 0.0000 1 ]
OQMD
347414
RbSc3
data_[Rb1Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8957] _cell_length_b [4.8957] _cell_length_c [4.8957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSc3] _chemical_formula_sum '[Rb1 Sc3]' _cell_volume [117.3365] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sc Sc1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004749411
Ce2ThTeN2
data_[Ce2Th1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6340] _cell_length_b [4.6340] _cell_length_c [6.5879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2ThTeN2] _chemical_formula_sum '[Ce2 Th1 Te1 N2]' _cell_volume [141.4688] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.5000 0.2266 1 Th Th1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001420714
Ti(NiSe)2
data_[Ti1Ni2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5595] _cell_length_b [4.5595] _cell_length_c [4.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti(NiSe)2] _chemical_formula_sum '[Ti1 Ni2 Se2]' _cell_volume [97.7354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005604027
Tb3(SmY4)2
data_[Tb6Sm4Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.7739] _cell_length_b [20.7387] _cell_length_c [3.5227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tb3(SmY4)2] _chemical_formula_sum '[Tb6 Sm4 Y16]' _cell_volume [860.1494] _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 0.1456 0.2009 0.0000 1 Tb Tb1 2 0.0000 0.5000 0.0000 1 Sm Sm2 4 0.1792 0.5983 0.5000 1 Y Y3 4 0.0451 0.0717 0.5000 1 Y Y4 4 0.0545 0.3416 0.0000 1 Y Y5 4 0.1290 0.7862 0.5000 1 Y Y6 4 0.2084 0.9478 0.0000 1 ]
ALEX_PBE
agm001738240
KNbTeN2
data_[K1Nb1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2743] _cell_length_b [4.2743] _cell_length_c [5.6506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNbTeN2] _chemical_formula_sum '[K1 Nb1 Te1 N2]' _cell_volume [103.2346] _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 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-805761
TcIr
data_[Tc1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7060] _cell_length_b [3.9883] _cell_length_c [2.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TcIr] _chemical_formula_sum '[Tc1 Ir1]' _cell_volume [28.8292] _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 [ Tc Tc0 1 0.5534 0.0000 0.4170 1 Ir Ir1 1 0.9077 0.5000 0.9892 1 ]
OQMD
540133
CdBW2
data_[Cd4B4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1490] _cell_length_b [6.1490] _cell_length_c [6.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdBW2] _chemical_formula_sum '[Cd4 B4 W8]' _cell_volume [232.4895] _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 B B1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1091992
SmGdPO
data_[Sm2Gd2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2329] _cell_length_b [7.7452] _cell_length_c [5.5848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SmGdPO] _chemical_formula_sum '[Sm2 Gd2 P2 O2]' _cell_volume [183.0979] _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 0.5000 0.3699 0.9701 1 Gd Gd1 2 0.0000 0.2045 0.4393 1 P P2 2 0.0000 0.1519 0.9387 1 O O3 2 0.5000 0.3281 0.4058 1 ]
ALEX_SCAN
agm002383149
La2SnAu2
data_[La4Sn2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5421] _cell_length_b [6.4189] _cell_length_c [8.6675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2SnAu2] _chemical_formula_sum '[La4 Sn2 Au4]' _cell_volume [252.7047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2047 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.2157 0.5000 1 ]
ALEX_PBE
agm002740049
Si2PtI
data_[Si8Pt4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7630] _cell_length_b [6.7630] _cell_length_c [6.7630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Si2PtI] _chemical_formula_sum '[Si8 Pt4 I4]' _cell_volume [309.3299] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004194211
PtAuBr
data_[Pt2Au2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1742] _cell_length_b [3.1742] _cell_length_c [11.8896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PtAuBr] _chemical_formula_sum '[Pt2 Au2 Br2]' _cell_volume [119.7975] _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 [ Pt Pt0 2 0.0000 0.0000 0.3377 1 Au Au1 2 0.0000 0.0000 0.9794 1 Br Br2 2 0.0000 0.0000 0.6829 1 ]
ALEX_SCAN
agm002137510
ThAl2BRu2
data_[Th1Al2B1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1745] _cell_length_b [4.1745] _cell_length_c [5.5273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ThAl2BRu2] _chemical_formula_sum '[Th1 Al2 B1 Ru2]' _cell_volume [96.3220] _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 [ Th Th0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.5000 0.5000 0.2598 1 B B2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004316445
FeHgBr2
data_[Fe3Hg3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5941] _cell_length_b [3.5941] _cell_length_c [29.2435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeHgBr2] _chemical_formula_sum '[Fe3 Hg3 Br6]' _cell_volume [327.1423] _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 [ Fe Fe0 3 0.0000 0.0000 0.5000 1 Hg Hg1 3 -0.0000 -0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.2110 1 ]
ALEX_PBE
agm001316547
CaYCuAg
data_[Ca4Y4Cu4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1848] _cell_length_b [7.1848] _cell_length_c [7.1848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaYCuAg] _chemical_formula_sum '[Ca4 Y4 Cu4 Ag4]' _cell_volume [370.8883] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003660106
HfPb4S5
data_[Hf2Pb8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [9.4498] _cell_length_b [9.4498] _cell_length_c [5.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [HfPb4S5] _chemical_formula_sum '[Hf2 Pb8 S10]' _cell_volume [518.4354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.9283 1 Pb Pb1 8 0.0905 0.3211 0.5075 1 S S2 8 0.1141 0.2382 0.0047 1 S S3 2 0.0000 0.0000 0.5124 1 ]
ALEX_PBE
agm005153531
AcNdDy2Y5
data_[Ac4Nd4Dy8Y20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.9896] _cell_length_b [8.9896] _cell_length_c [15.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [AcNdDy2Y5] _chemical_formula_sum '[Ac4 Nd4 Dy8 Y20]' _cell_volume [1238.9447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.2500 1 Y Y2 16 0.2073 0.2927 0.3728 1 Dy Dy3 8 0.1121 0.3879 0.0000 1 Y Y4 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004425854
IrW
data_[Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.1216] _cell_length_b [3.1216] _cell_length_c [3.1216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [IrW] _chemical_formula_sum '[Ir1 W1]' _cell_volume [30.4175] _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 [ Ir Ir0 1 0.0000 0.0000 0.0000 1 W W1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005615351
Y2P3Pd5
data_[Y8P12Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1677] _cell_length_b [23.5628] _cell_length_c [6.9317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Y2P3Pd5] _chemical_formula_sum '[Y8 P12 Pd20]' _cell_volume [680.7185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0241 0.7759 1 Y Y1 4 0.0000 0.3256 0.7391 1 P P2 4 0.0000 0.1087 0.0720 1 P P3 4 0.0000 0.2706 0.1903 1 P P4 4 0.0000 0.4548 0.9879 1 Pd Pd5 4 0.0000 0.0986 0.4271 1 Pd Pd6 4 0.0000 0.1973 0.8932 1 Pd Pd7 4 0.0000 0.2237 0.4978 1 Pd Pd8 4 0.0000 0.3710 0.2006 1 Pd Pd9 4 0.0000 0.4449 0.5808 1 ]
ALEX_PBE
agm002243935
SrPd5
data_[Sr2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1628] _cell_length_b [12.4838] _cell_length_c [4.1273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrPd5] _chemical_formula_sum '[Sr2 Pd10]' _cell_volume [214.4836] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Pd Pd1 4 0.0000 0.1755 0.0000 1 Pd Pd2 4 0.0000 0.3237 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001720858
VSnN2F
data_[V1Sn1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9248] _cell_length_b [3.9248] _cell_length_c [4.0158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VSnN2F] _chemical_formula_sum '[V1 Sn1 N2 F1]' _cell_volume [61.8593] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004543203
Ce2Th2Bi2C
data_[Ce4Th4Bi4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9955] _cell_length_b [4.9955] _cell_length_c [16.7566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2Th2Bi2C] _chemical_formula_sum '[Ce4 Th4 Bi4 C2]' _cell_volume [418.1628] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.1537 1 Th Th1 4 0.0000 0.5000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.3547 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003000831
Na2Ta2Ti
data_[Na4Ta4Ti2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8583] _cell_length_b [8.8583] _cell_length_c [2.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Ta2Ti] _chemical_formula_sum '[Na4 Ta4 Ti2]' _cell_volume [217.6181] _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 0.1930 0.6930 0.5000 1 Ta Ta1 4 0.1022 0.3978 0.0000 1 Ti Ti2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003556426
SnPb3Se4
data_[Sn2Pb6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [12.3545] _cell_length_b [6.1774] _cell_length_c [6.1895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SnPb3Se4] _chemical_formula_sum '[Sn2 Pb6 Se8]' _cell_volume [472.3759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.7389 0.4499 1 Pb Pb1 4 0.2497 0.2494 0.4389 1 Pb Pb2 2 0.0000 0.2503 0.9417 1 Se Se3 4 0.2469 0.7500 0.4333 1 Se Se4 2 0.0000 0.2632 0.4325 1 Se Se5 2 0.0000 0.7492 0.9162 1 ]
QE_TB
JQE-326326
CaTc2
data_[Ca1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0393] _cell_length_b [3.5152] _cell_length_c [4.3940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaTc2] _chemical_formula_sum '[Ca1 Tc2]' _cell_volume [62.3897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.4000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Tc Tc2 1 0.4000 0.0000 0.0000 1 ]
QE_TB
JQE-822715
V2Fe
data_[V2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.4865] _cell_length_b [4.0164] _cell_length_c [4.0240] _cell_angle_alpha [119.6810] _cell_angle_beta [90.9697] _cell_angle_gamma [90.0177] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V2Fe] _chemical_formula_sum '[V2 Fe1]' _cell_volume [34.9073] _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 [ V V0 1 0.2414 0.6811 0.3198 1 V V1 1 0.5650 0.3458 0.6313 1 Fe Fe2 1 0.9467 0.9978 0.9714 1 ]
ALEX_PBE
agm001640456
SrLi2MgHg
data_[Sr1Li2Mg1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2179] _cell_length_b [5.2179] _cell_length_c [5.2871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLi2MgHg] _chemical_formula_sum '[Sr1 Li2 Mg1 Hg1]' _cell_volume [143.9490] _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 Li Li1 2 0.0000 0.5000 0.0000 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001478049
ScTcHg2Pd
data_[Sc1Tc1Hg2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1624] _cell_length_b [5.1624] _cell_length_c [4.7423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTcHg2Pd] _chemical_formula_sum '[Sc1 Tc1 Hg2 Pd1]' _cell_volume [126.3849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003531497
Ho8Zn2Pb
data_[Ho16Zn4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1331] _cell_length_b [5.1452] _cell_length_c [8.2835] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9004] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho8Zn2Pb] _chemical_formula_sum '[Ho16 Zn4 Pb2]' _cell_volume [601.9599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0659 0.0000 0.7225 1 Ho Ho1 4 0.1025 0.5000 0.4668 1 Ho Ho2 4 0.1516 0.0000 0.2112 1 Ho Ho3 4 0.1860 0.5000 0.9637 1 Zn Zn4 4 0.2173 0.0000 0.6150 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001202197
HoGaCo2
data_[Ho1Ga1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2163] _cell_length_b [4.2163] _cell_length_c [3.3369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoGaCo2] _chemical_formula_sum '[Ho1 Ga1 Co2]' _cell_volume [59.3195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003661579
Zn6CdAu4
data_[Zn6Cd1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.5884] _cell_length_b [7.5884] _cell_length_c [4.0431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Zn6CdAu4] _chemical_formula_sum '[Zn6 Cd1 Au4]' _cell_volume [201.6294] _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 [ Zn Zn0 3 0.0746 0.5373 0.0000 1 Zn Zn1 3 0.4036 0.2018 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Au Au3 3 0.1898 0.3795 0.5000 1 Au Au4 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm005976235
Pm3HoAl4
data_[Pm3Ho1Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6666] _cell_length_b [3.6666] _cell_length_c [14.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3HoAl4] _chemical_formula_sum '[Pm3 Ho1 Al4]' _cell_volume [197.7272] _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 0.0000 0.2452 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Al Al3 2 0.5000 0.5000 0.1158 1 Al Al4 2 0.5000 0.5000 0.3728 1 ]
OQMD
921058
CeDyTi
data_[Ce4Dy4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1978] _cell_length_b [7.1978] _cell_length_c [7.1978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyTi] _chemical_formula_sum '[Ce4 Dy4 Ti4]' _cell_volume [372.9041] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003519220
Dy(AgPd4)2
data_[Dy2Ag4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9209] _cell_length_b [5.5505] _cell_length_c [14.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy(AgPd4)2] _chemical_formula_sum '[Dy2 Ag4 Pd16]' _cell_volume [385.0778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.5000 0.3170 1 Pd Pd2 8 0.0000 0.2605 0.1369 1 Pd Pd3 4 0.0000 0.0000 0.3059 1 Pd Pd4 4 0.2488 0.5000 0.5000 1 ]
ALEX_PBE
agm004966276
Cs2CdNiI6
data_[Cs12Cd6Ni6I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3004] _cell_length_b [8.3004] _cell_length_c [41.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2CdNiI6] _chemical_formula_sum '[Cs12 Cd6 Ni6 I36]' _cell_volume [2485.2939] _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 [ Cs Cs0 6 0.0000 0.0000 0.1213 1 Cs Cs1 6 0.0000 0.0000 0.2956 1 Cd Cd2 6 0.0000 0.0000 0.4138 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Ni Ni4 3 0.0000 0.0000 0.0000 1 I I5 18 0.0171 0.5085 0.7060 1 I I6 18 0.0180 0.5090 0.1273 1 ]
ALEX_PBE
agm004059098
Sr2LaAg
data_[Sr6La3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0517] _cell_length_b [4.0517] _cell_length_c [33.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2LaAg] _chemical_formula_sum '[Sr6 La3 Ag3]' _cell_volume [478.5463] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2343 1 La La1 3 0.0000 0.0000 0.0000 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005708399
Nb3RuW2
data_[Nb12Ru4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5661] _cell_length_b [13.6816] _cell_length_c [6.4402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nb3RuW2] _chemical_formula_sum '[Nb12 Ru4 W8]' _cell_volume [402.3288] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.0000 0.3330 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.2499 1 Ru Ru2 4 0.0000 0.1671 0.0000 1 W W3 4 0.0000 0.1674 0.5000 1 W W4 2 0.0000 0.5000 0.0000 1 W W5 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002224746
Na2Hf(NiS2)2
data_[Na4Hf2Ni4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1838] _cell_length_b [3.5606] _cell_length_c [6.9566] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Hf(NiS2)2] _chemical_formula_sum '[Na4 Hf2 Ni4 S8]' _cell_volume [307.0960] _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 0.1334 0.0000 0.5589 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1804 0.5000 0.9964 1 S S3 4 0.0163 0.5000 0.7516 1 S S4 4 0.2045 0.0000 0.1921 1 ]
ALEX_PBE
agm004905525
SrNpIn2O8
data_[Sr1Np1In2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0395] _cell_length_b [7.0608] _cell_length_c [5.0585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrNpIn2O8] _chemical_formula_sum '[Sr1 Np1 In2 O8]' _cell_volume [179.9911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1 Np Np1 1 0.0000 0.0000 0.5000 1 In In2 2 0.5000 0.2370 0.0000 1 O O3 4 0.1993 0.2062 0.6776 1 O O4 2 0.2899 0.0000 0.1917 1 O O5 2 0.3149 0.5000 0.1334 1 ]
ALEX_PBE
agm006076805
Zr(Al2Ni)4
data_[Zr2Al16Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.4845] _cell_length_b [8.4845] _cell_length_c [5.0874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr(Al2Ni)4] _chemical_formula_sum '[Zr2 Al16 Ni8]' _cell_volume [366.2221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2189 0.5000 1 Al Al2 8 0.0000 0.3395 0.0000 1 Ni Ni3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003698581
Tb8ErTl6
data_[Tb24Er3Tl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1312] _cell_length_b [9.1312] _cell_length_c [19.5212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb8ErTl6] _chemical_formula_sum '[Tb24 Er3 Tl18]' _cell_volume [1409.5967] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0003 0.6674 0.2244 1 Tb Tb1 6 0.0000 0.0000 0.3337 1 Er Er2 3 0.0000 0.0000 0.0000 1 Tl Tl3 18 0.0001 0.6688 0.0633 1 ]
ALEX_PBE
agm004588895
Na2InSn2Cl7
data_[Na4In2Sn4Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.7099] _cell_length_b [23.2640] _cell_length_c [5.7611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Na2InSn2Cl7] _chemical_formula_sum '[Na4 In2 Sn4 Cl14]' _cell_volume [765.2818] _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 0.2469 0.5043 1 In In1 2 0.0000 0.0000 0.8311 1 Sn Sn2 4 0.0000 0.3786 0.0205 1 Cl Cl3 4 0.0000 0.1192 0.5331 1 Cl Cl4 4 0.0000 0.2584 0.0031 1 Cl Cl5 4 0.0000 0.3678 0.4689 1 Cl Cl6 2 0.0000 0.5000 0.1094 1 ]
QE_TB
JQE-30600
LaZnAg
data_[La1Zn1Ag1] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaZnAg] _chemical_formula_sum '[La1 Zn1 Ag1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.7014 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.2342 1 ]
ALEX_PBE
agm003328147
Pm3Pr2Er3
data_[Pm6Pr4Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1049] _cell_length_b [5.1226] _cell_length_c [20.3799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm3Pr2Er3] _chemical_formula_sum '[Pm6 Pr4 Er6]' _cell_volume [532.9408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3777 1 Pr Pr1 4 0.0000 0.5000 0.2503 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Er Er3 4 0.0000 0.0000 0.1233 1 Er Er4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001981488
LuSc2C
data_[Lu3Sc6C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3226] _cell_length_b [3.3226] _cell_length_c [26.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuSc2C] _chemical_formula_sum '[Lu3 Sc6 C3]' _cell_volume [256.8937] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1213 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004622135
Ce2PmTh3N6
data_[Ce4Pm2Th6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2918] _cell_length_b [10.8994] _cell_length_c [6.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2PmTh3N6] _chemical_formula_sum '[Ce4 Pm2 Th6 N12]' _cell_volume [405.3272] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3334 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Th Th2 4 0.0000 0.1665 0.5000 1 Th Th3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2461 0.3304 0.7476 1 N N5 4 0.2449 0.5000 0.2521 1 ]
ALEX_PBE
agm004020903
Co2ReCl
data_[Co2Re1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9195] _cell_length_b [2.9195] _cell_length_c [6.4224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Co2ReCl] _chemical_formula_sum '[Co2 Re1 Cl1]' _cell_volume [54.7392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0367 1 Co Co1 1 0.5000 0.5000 0.2485 1 Re Re2 1 0.0000 0.0000 0.4537 1 Cl Cl3 1 0.5000 0.5000 0.7611 1 ]
ALEX_PBE
agm002334071
CrCu4Hg
data_[Cr4Cu16Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9811] _cell_length_b [6.9811] _cell_length_c [6.9811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCu4Hg] _chemical_formula_sum '[Cr4 Cu16 Hg4]' _cell_volume [340.2336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.7500 1 Cu Cu1 16 0.1245 0.1245 0.1245 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005056540
Tb4GePbC
data_[Tb16Ge4Pb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7727] _cell_length_b [15.7510] _cell_length_c [6.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb4GePbC] _chemical_formula_sum '[Tb16 Ge4 Pb4 C4]' _cell_volume [722.9617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.0000 1 Tb Tb1 4 0.0000 0.0825 0.7500 1 Tb Tb2 4 0.0000 0.4085 0.7500 1 Ge Ge3 4 0.0000 0.1150 0.2500 1 Pb Pb4 4 0.0000 0.3931 0.2500 1 C C5 4 0.0000 0.2479 0.7500 1 ]
ALEX_PBE
agm003562935
Th4Bi3Te
data_[Th8Bi6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4608] _cell_length_b [6.4608] _cell_length_c [12.9163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th4Bi3Te] _chemical_formula_sum '[Th8 Bi6 Te2]' _cell_volume [539.1593] _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 [ Th Th0 4 0.0000 0.0000 0.2460 1 Th Th1 4 0.0000 0.5000 0.0000 1 Bi Bi2 4 0.0000 0.5000 0.2500 1 Bi Bi3 2 0.0000 0.0000 0.5000 1 Te Te4 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-70317
FeAsCl
data_[Fe1As1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeAsCl] _chemical_formula_sum '[Fe1 As1 Cl1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.1955 1 Cl Cl2 1 0.0000 0.0000 0.8027 1 ]
ALEX_PBE
agm003331218
Nd3Ga2Pd3
data_[Nd12Ga8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4549] _cell_length_b [10.9118] _cell_length_c [14.6872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3Ga2Pd3] _chemical_formula_sum '[Nd12 Ga8 Pd12]' _cell_volume [713.9592] _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 [ Nd Nd0 8 0.0000 0.0830 0.6048 1 Nd Nd1 4 0.0000 0.3684 0.7500 1 Ga Ga2 8 0.0000 0.2122 0.0948 1 Pd Pd3 8 0.0000 0.3827 0.5420 1 Pd Pd4 4 0.0000 0.3348 0.2500 1 ]
ALEX_PBE
agm001054370
HgPdN
data_[Hg4Pd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5990] _cell_length_b [2.5503] _cell_length_c [11.0053] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HgPdN] _chemical_formula_sum '[Hg4 Pd4 N4]' _cell_volume [239.3061] _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 [ Hg Hg0 4 0.1687 0.5000 0.7146 1 Pd Pd1 4 0.1216 0.5000 0.4335 1 N N2 4 0.2398 0.0000 0.9657 1 ]
ALEX_PBE
agm004026925
SrZrBr2
data_[Sr3Zr3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6356] _cell_length_b [3.6356] _cell_length_c [29.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrZrBr2] _chemical_formula_sum '[Sr3 Zr3 Br6]' _cell_volume [337.0705] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.2668 1 ]
ALEX_PBE
agm004764910
Na2SrIO4
data_[Na4Sr2I2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.1168] _cell_length_b [6.1168] _cell_length_c [6.7651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na2SrIO4] _chemical_formula_sum '[Na4 Sr2 I2 O8]' _cell_volume [253.1144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Na Na1 2 0.0000 0.5000 0.7500 1 Sr Sr2 2 0.0000 0.5000 0.2500 1 I I3 2 0.0000 0.0000 0.5000 1 O O4 8 0.2035 0.7322 0.5155 1 ]
ALEX_PBE
agm004864443
CaPu2NpP4
data_[Ca1Pu2Np1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9097] _cell_length_b [4.0155] _cell_length_c [6.9702] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaPu2NpP4] _chemical_formula_sum '[Ca1 Pu2 Np1 P4]' _cell_volume [182.4811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Np Np3 1 0.0000 0.5000 0.5000 1 P P4 2 0.2525 0.0000 0.7429 1 P P5 2 0.2603 0.5000 0.2641 1 ]
ALEX_SCAN
agm002298834
Pr2CoPdO6
data_[Pr6Co3Pd3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6076] _cell_length_b [5.6076] _cell_length_c [12.7231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr2CoPdO6] _chemical_formula_sum '[Pr6 Co3 Pd3 O18]' _cell_volume [346.4796] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.2532 1 Co Co1 3 0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 -0.0000 0.0000 1 O O3 18 0.0185 0.4282 0.2497 1 ]
ALEX_PBE
agm003003397
Ni2Ag2As
data_[Ni4Ag4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.9636] _cell_length_b [5.9636] _cell_length_c [4.3326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ni2Ag2As] _chemical_formula_sum '[Ni4 Ag4 As2]' _cell_volume [154.0863] _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 [ Ni Ni0 4 0.1445 0.3555 0.0000 1 Ag Ag1 4 0.1654 0.6654 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005481758
TlBr2
data_[Tl4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.7820] _cell_length_b [6.5759] _cell_length_c [12.3115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [TlBr2] _chemical_formula_sum '[Tl4 Br8]' _cell_volume [387.1497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Br Br1 8 0.0000 0.0000 0.1482 1 ]
ALEX_SCAN
agm002201890
Hf3PbC2
data_[Hf6Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3179] _cell_length_b [3.3179] _cell_length_c [19.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Hf3PbC2] _chemical_formula_sum '[Hf6 Pb2 C4]' _cell_volume [188.6846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.3333 0.6667 0.1257 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.9313 1 ]
ALEX_PBE
agm005621140
La2Zn3Cu4
data_[La8Zn12Cu16] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7024] _cell_length_b [15.5338] _cell_length_c [7.5028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Zn3Cu4] _chemical_formula_sum '[La8 Zn12 Cu16]' _cell_volume [664.5887] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1138 0.5828 1 Zn Zn1 8 0.2500 0.2254 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Cu Cu3 8 0.0000 0.1769 0.9865 1 Cu Cu4 8 0.2500 0.0598 0.2500 1 ]
MP
mp-557777
K2ScSi4O10F
data_[K8Sc4Si16O40F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.3359] _cell_length_b [11.3359] _cell_length_c [8.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [K2ScSi4O10F] _chemical_formula_sum '[K8 Sc4 Si16 O40 F4]' _cell_volume [1062.4970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1842 0.8157 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.2450 1 Si Si2 16 0.0108 0.3136 0.1915 1 O O3 16 0.0012 0.8159 0.2647 1 O O4 16 0.1143 0.3847 0.2937 1 O O5 8 0.0521 0.3173 0.0000 1 F F6 2 0.0000 0.0000 0.0000 1 F F7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005606242
In3Hg5Bi2
data_[In12Hg20Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3378] _cell_length_b [20.6967] _cell_length_c [5.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [In3Hg5Bi2] _chemical_formula_sum '[In12 Hg20 Bi8]' _cell_volume [1158.4925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1509 0.3531 0.6368 1 In In1 4 0.0000 0.0460 0.2500 1 Hg Hg2 8 0.1018 0.8443 0.0938 1 Hg Hg3 8 0.2430 0.0458 0.9720 1 Hg Hg4 4 0.0000 0.4535 0.2500 1 Bi Bi5 8 0.1272 0.2697 0.1169 1 ]
ALEX_PBE
agm002577690
AgTeRh3
data_[Ag1Te1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8162] _cell_length_b [4.8162] _cell_length_c [4.8162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgTeRh3] _chemical_formula_sum '[Ag1 Te1 Rh3]' _cell_volume [111.7161] _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 [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Rh Rh2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004556842
Tb2Pm2Nd2Cd
data_[Tb4Pm4Nd4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.5519] _cell_length_b [3.4887] _cell_length_c [8.3176] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4155] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm2Nd2Cd] _chemical_formula_sum '[Tb4 Pm4 Nd4 Cd2]' _cell_volume [456.1399] _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 0.2188 0.0000 0.8044 1 Pm Pm1 4 0.0661 0.5000 0.8881 1 Nd Nd2 4 0.1449 0.5000 0.3926 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005211065
LaPrMgAu
data_[La1Pr1Mg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8727] _cell_length_b [3.8727] _cell_length_c [7.5513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaPrMgAu] _chemical_formula_sum '[La1 Pr1 Mg1 Au1]' _cell_volume [113.2509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.8404 1 Pr Pr1 1 0.0000 0.0000 0.3720 1 Mg Mg2 1 0.5000 0.5000 0.1118 1 Au Au3 1 0.5000 0.5000 0.6039 1 ]
ALEX_PBE
agm004815326
Pm4PRuCl2
data_[Pm4P1Ru1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3564] _cell_length_b [4.0191] _cell_length_c [7.4583] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm4PRuCl2] _chemical_formula_sum '[Pm4 P1 Ru1 Cl2]' _cell_volume [211.8709] _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 0.2286 0.0000 0.7102 1 Pm Pm1 2 0.2538 0.5000 0.2970 1 P P2 1 0.5000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.5000 0.5000 1 Cl Cl4 1 0.0000 0.0000 0.0000 1 Cl Cl5 1 0.5000 0.5000 0.0000 1 ]
OQMD
1757050
NiPdO4
data_[Ni2Pd2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.2391] _cell_length_b [6.5551] _cell_length_c [3.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NiPdO4] _chemical_formula_sum '[Ni2 Pd2 O8]' _cell_volume [124.4932] _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 [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Pd Pd1 2 0.0000 0.5000 0.5000 1 O O2 4 0.0000 0.3060 0.0000 1 O O3 4 0.1893 0.0000 0.5000 1 ]
ALEX_PBE
agm005983465
Nd(SmAu2)2
data_[Nd2Sm4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3092] _cell_length_b [5.3092] _cell_length_c [13.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd(SmAu2)2] _chemical_formula_sum '[Nd2 Sm4 Au8]' _cell_volume [371.9280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.2753 1 Au Au2 8 0.0000 0.5000 0.1229 1 ]
ALEX_PBE
agm005017968
TmBeGaPt2
data_[Tm2Be2Ga2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7634] _cell_length_b [3.7634] _cell_length_c [12.0683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TmBeGaPt2] _chemical_formula_sum '[Tm2 Be2 Ga2 Pt4]' _cell_volume [170.9249] _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 2 0.0000 0.0000 0.0000 1 Be Be1 2 0.0000 0.5000 0.7500 1 Ga Ga2 2 0.0000 0.5000 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.3854 1 ]
ALEX_PBE
agm002458543
CrGa3Sb
data_[Cr1Ga3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7611] _cell_length_b [4.7611] _cell_length_c [4.7611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrGa3Sb] _chemical_formula_sum '[Cr1 Ga3 Sb1]' _cell_volume [107.9224] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1589444
Be2Cr
data_[Be16Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.9470] _cell_length_b [5.9470] _cell_length_c [5.9470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Be2Cr] _chemical_formula_sum '[Be16 Cr8]' _cell_volume [210.3247] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 16 0.1250 0.1250 0.1250 1 Cr Cr1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003374935
Pa3Ga4Ge3
data_[Pa12Ga16Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4608] _cell_length_b [9.4608] _cell_length_c [9.4608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Pa3Ga4Ge3] _chemical_formula_sum '[Pa12 Ga16 Ge12]' _cell_volume [846.8009] _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 12 0.0000 0.2500 0.3750 1 Ga Ga1 16 0.1006 0.1006 0.1006 1 Ge Ge2 12 0.0000 0.2500 0.8750 1 ]
ALEX_PBE
agm002807291
Fe2CN
data_[Fe8C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2439] _cell_length_b [4.2439] _cell_length_c [8.3960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2CN] _chemical_formula_sum '[Fe8 C4 N4]' _cell_volume [151.2206] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.2458 0.2500 0.1250 1 C C1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004561030
K2Dy(TcN2)2
data_[K4Dy2Tc4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9006] _cell_length_b [3.4828] _cell_length_c [9.2438] _cell_angle_alpha [90.0000] _cell_angle_beta [131.4324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Dy(TcN2)2] _chemical_formula_sum '[K4 Dy2 Tc4 N8]' _cell_volume [311.3841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1566 0.0000 0.7566 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.1497 0.5000 0.3712 1 N N3 4 0.0351 0.5000 0.8579 1 N N4 4 0.2108 0.0000 0.3275 1 ]
ALEX_PBE
agm003920050
Si2TeW
data_[Si4Te2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0787] _cell_length_b [4.0787] _cell_length_c [8.2694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2TeW] _chemical_formula_sum '[Si4 Te2 W2]' _cell_volume [137.5678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.5000 0.2500 1 Te Te1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002804337
MoPb2Br
data_[Mo4Pb8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4607] _cell_length_b [6.4607] _cell_length_c [14.5407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MoPb2Br] _chemical_formula_sum '[Mo4 Pb8 Br4]' _cell_volume [606.9445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.1786 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003326765
Pr3Nd3Y2
data_[Pr6Nd6Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1965] _cell_length_b [5.1975] _cell_length_c [20.6518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3Nd3Y2] _chemical_formula_sum '[Pr6 Nd6 Y4]' _cell_volume [557.7794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1267 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Nd Nd2 4 0.0000 0.5000 0.3731 1 Nd Nd3 2 0.0000 0.0000 0.5000 1 Y Y4 4 0.0000 0.0000 0.2499 1 ]
OQMD
1148700
LuBi2Pt
data_[Lu4Bi8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3417] _cell_length_b [7.3417] _cell_length_c [7.3417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuBi2Pt] _chemical_formula_sum '[Lu4 Bi8 Pt4]' _cell_volume [395.7175] _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 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004900900
MnTe(RhO4)2
data_[Mn1Te1Rh2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5625] _cell_length_b [6.3112] _cell_length_c [4.6924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnTe(RhO4)2] _chemical_formula_sum '[Mn1 Te1 Rh2 O8]' _cell_volume [135.1111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Te Te1 1 0.5000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.2535 0.5000 1 O O3 4 0.2855 0.2414 0.1705 1 O O4 2 0.2143 0.5000 0.6674 1 O O5 2 0.2208 0.0000 0.6700 1 ]
ALEX_PBE
agm003588890
Pa4Ga12Ge
data_[Pa8Ga24Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.7262] _cell_length_b [8.7262] _cell_length_c [8.7262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pa4Ga12Ge] _chemical_formula_sum '[Pa8 Ga24 Ge2]' _cell_volume [664.4723] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 8 0.2500 0.2500 0.2500 1 Ga Ga1 12 0.0000 0.0000 0.3026 1 Ga Ga2 12 0.0000 0.2500 0.5000 1 Ge Ge3 2 0.0000 0.0000 0.0000 1 ]
OQMD
370272
SmReOs2
data_[Sm4Re4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5096] _cell_length_b [6.5096] _cell_length_c [6.5096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmReOs2] _chemical_formula_sum '[Sm4 Re4 Os8]' _cell_volume [275.8413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005642167
K3(TlS2)2
data_[K12Tl8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.8943] _cell_length_b [10.8395] _cell_length_c [7.7755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K3(TlS2)2] _chemical_formula_sum '[K12 Tl8 S16]' _cell_volume [1171.0351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1185 0.1292 0.5145 1 K K1 4 0.0000 0.3996 0.7500 1 Tl Tl2 8 0.1932 0.3765 0.0993 1 S S3 8 0.1190 0.1725 0.9496 1 S S4 8 0.1530 0.4183 0.4300 1 ]
ALEX_SCAN
agm002908984
Hf2AlTl2
data_[Hf4Al2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0448] _cell_length_b [4.0448] _cell_length_c [14.3712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2AlTl2] _chemical_formula_sum '[Hf4 Al2 Tl4]' _cell_volume [235.1242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.4081 1 Al Al1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004490343
Pm2Nd4Tl3H2
data_[Pm4Nd8Tl6H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8816] _cell_length_b [4.8816] _cell_length_c [25.4364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm2Nd4Tl3H2] _chemical_formula_sum '[Pm4 Nd8 Tl6 H4]' _cell_volume [606.1407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3004 1 Nd Nd1 8 0.0000 0.5000 0.0851 1 Tl Tl2 4 0.0000 0.0000 0.1746 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 H H4 4 0.0000 0.0000 0.3951 1 ]
ALEX_PBE
agm005879824
ScMn2S3
data_[Sc4Mn8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6186] _cell_length_b [3.6621] _cell_length_c [8.7727] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScMn2S3] _chemical_formula_sum '[Sc4 Mn8 S12]' _cell_volume [419.7384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Mn Mn2 4 0.1661 0.0000 0.3245 1 Mn Mn3 4 0.1685 0.5000 0.8271 1 S S4 4 0.0301 0.0000 0.8068 1 S S5 4 0.1395 0.5000 0.5230 1 S S6 4 0.1947 0.5000 0.1366 1 ]
OQMD
749868
MnCo(Cu2Si)2
data_[Mn1Co1Cu4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1213] _cell_length_b [4.1213] _cell_length_c [5.5405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCo(Cu2Si)2] _chemical_formula_sum '[Mn1 Co1 Cu4 Si2]' _cell_volume [94.1065] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.2540 1 Si Si3 1 0.0000 0.0000 0.0000 1 Si Si4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002830742
YFePd2
data_[Y4Fe4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1125] _cell_length_b [4.1125] _cell_length_c [18.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YFePd2] _chemical_formula_sum '[Y4 Fe4 Pd8]' _cell_volume [306.2894] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2156 0.2500 0.6250 1 ]
ALEX_PBE
agm001594964
ZrGaTc2O
data_[Zr1Ga1Tc2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8696] _cell_length_b [4.8696] _cell_length_c [3.6548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrGaTc2O] _chemical_formula_sum '[Zr1 Ga1 Tc2 O1]' _cell_volume [86.6663] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1005489
MgScSiIr
data_[Mg4Sc4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2999] _cell_length_b [6.2999] _cell_length_c [6.2999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgScSiIr] _chemical_formula_sum '[Mg4 Sc4 Si4 Ir4]' _cell_volume [250.0313] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]