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alldb_clean

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8.78k
ALEX_PBE
agm004405462
AlAgP2
data_[Al2Ag2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6255] _cell_length_b [5.0007] _cell_length_c [7.4012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlAgP2] _chemical_formula_sum '[Al2 Ag2 P4]' _cell_volume [134.1824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.5000 0.2739 1 ]
ALEX_PBE
agm002576271
RbHf3Mo
data_[Rb1Hf3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8891] _cell_length_b [4.8891] _cell_length_c [4.8891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHf3Mo] _chemical_formula_sum '[Rb1 Hf3 Mo1]' _cell_volume [116.8652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 3 0.0000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004785324
CuAg2GeSe4
data_[Cu2Ag4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.9421] _cell_length_b [5.9421] _cell_length_c [11.2767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [CuAg2GeSe4] _chemical_formula_sum '[Cu2 Ag4 Ge2 Se8]' _cell_volume [398.1645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.2500 1 Ge Ge3 2 0.0000 0.5000 0.7500 1 Se Se4 8 0.2177 0.2501 0.6236 1 ]
ALEX_PBE
agm004045362
SiOs2W
data_[Si1Os2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8387] _cell_length_b [3.9259] _cell_length_c [5.2441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SiOs2W] _chemical_formula_sum '[Si1 Os2 W1]' _cell_volume [58.4432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.4729 1 Os Os1 1 0.0000 0.0000 0.9710 1 Os Os2 1 0.5000 0.5000 0.2937 1 W W3 1 0.5000 0.5000 0.7625 1 ]
ALEX_PBE
agm004887627
PrPa(CuO4)2
data_[Pr2Pa2Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.3363] _cell_length_b [5.3363] _cell_length_c [10.6394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [PrPa(CuO4)2] _chemical_formula_sum '[Pr2 Pa2 Cu4 O16]' _cell_volume [302.9661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.2500 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 O O4 8 0.0719 0.3413 0.0394 1 O O5 8 0.1583 0.8034 0.7143 1 ]
ALEX_PBE
agm003604454
CaBiPd
data_[Ca2Bi2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [4.8897] _cell_length_b [4.8897] _cell_length_c [6.6763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [CaBiPd] _chemical_formula_sum '[Ca2 Bi2 Pd2]' _cell_volume [159.6260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Bi Bi1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.5000 0.5000 0.2500 1 ]
ALEX_PBE
agm005547221
Ca6Ac
data_[Ca12Ac2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [7.1846] _cell_length_b [7.1846] _cell_length_c [12.0045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Ca6Ac] _chemical_formula_sum '[Ca12 Ac2]' _cell_volume [619.6560] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1738 0.3262 0.6383 1 Ca Ca1 4 0.0000 0.0000 0.1461 1 Ac Ac2 2 0.0000 0.5000 0.0000 1 ]
OQMD
336675
ThI
data_[Th1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7447] _cell_length_b [3.7447] _cell_length_c [4.2753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ThI] _chemical_formula_sum '[Th1 I1]' _cell_volume [59.9520] _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 0.5000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-338574
CdPb
data_[Cd1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8134] _cell_length_b [3.8134] _cell_length_c [3.8134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdPb] _chemical_formula_sum '[Cd1 Pb1]' _cell_volume [55.4549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0500 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003500653
Pr(Sm3Tl)2
data_[Pr2Sm12Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1423] _cell_length_b [3.8386] _cell_length_c [12.1571] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr(Sm3Tl)2] _chemical_formula_sum '[Pr2 Sm12 Tl4]' _cell_volume [582.8231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0093 0.0000 0.3440 1 Sm Sm2 4 0.1888 0.5000 0.8737 1 Sm Sm3 4 0.1910 0.5000 0.5834 1 Tl Tl4 4 0.1404 0.5000 0.2141 1 ]
ALEX_PBE
agm004824182
Ho4Bi2SbSe
data_[Ho4Bi2Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5094] _cell_length_b [4.3441] _cell_length_c [7.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ho4Bi2SbSe] _chemical_formula_sum '[Ho4 Bi2 Sb1 Se1]' _cell_volume [231.7017] _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 2 0.2428 0.0000 0.7383 1 Ho Ho1 2 0.2492 0.5000 0.2598 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 Sb Sb4 1 0.5000 0.0000 0.5000 1 Se Se5 1 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002576891
RbSnPt3
data_[Rb1Sn1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0228] _cell_length_b [5.0228] _cell_length_c [5.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSnPt3] _chemical_formula_sum '[Rb1 Sn1 Pt3]' _cell_volume [126.7142] _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 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pt Pt2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006183688
LaSe4
data_[La1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8656] _cell_length_b [5.8656] _cell_length_c [5.8656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaSe4] _chemical_formula_sum '[La1 Se4]' _cell_volume [201.8100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Se Se1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003160529
Ta2W
data_[Ta2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5610] _cell_length_b [4.5610] _cell_length_c [2.8034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ta2W] _chemical_formula_sum '[Ta2 W1]' _cell_volume [50.5045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.1785 1 W W1 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003398407
Tb2Pr2Al
data_[Tb6Pr6Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9622] _cell_length_b [4.9622] _cell_length_c [25.5618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2Pr2Al] _chemical_formula_sum '[Tb6 Pr6 Al3]' _cell_volume [545.0888] _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 6 0.0000 0.0000 0.2986 1 Pr Pr1 6 0.0000 0.0000 0.4343 1 Al Al2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005754219
Dy2GeBi
data_[Dy8Ge4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4120] _cell_length_b [23.4093] _cell_length_c [4.2118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy2GeBi] _chemical_formula_sum '[Dy8 Ge4 Bi4]' _cell_volume [435.0077] _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 4 0.0000 0.1718 0.7500 1 Dy Dy1 4 0.0000 0.4403 0.7500 1 Ge Ge2 4 0.0000 0.0420 0.7500 1 Bi Bi3 4 0.0000 0.3085 0.7500 1 ]
ALEX_PBE
agm005796187
CdPt14Au
data_[Cd1Pt14Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6931] _cell_length_b [5.6931] _cell_length_c [7.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPt14Au] _chemical_formula_sum '[Cd1 Pt14 Au1]' _cell_volume [255.9912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.0000 1 Pt Pt1 8 0.2498 0.2498 0.2538 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 1 0.0000 0.0000 0.5000 1 Pt Pt5 1 0.5000 0.5000 0.5000 1 Au Au6 1 0.0000 0.0000 0.0000 1 ]
OQMD
443234
Ca2LaTi
data_[Ca8La4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0456] _cell_length_b [8.0456] _cell_length_c [8.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2LaTi] _chemical_formula_sum '[Ca8 La4 Ti4]' _cell_volume [520.7978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004704023
K4HoTa3O12
data_[K8Ho2Ta6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.2857] _cell_length_b [8.2857] _cell_length_c [8.2857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4HoTa3O12] _chemical_formula_sum '[K8 Ho2 Ta6 O24]' _cell_volume [568.8290] _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 8 0.2500 0.2500 0.2500 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Ta Ta2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2670 1 O O4 12 0.0000 0.2500 0.5000 1 ]
ALEX_SCAN
agm003990513
LaSc2Rh
data_[La2Sc4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5359] _cell_length_b [5.0405] _cell_length_c [9.9930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaSc2Rh] _chemical_formula_sum '[La2 Sc4 Rh2]' _cell_volume [178.0993] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.4588 1 Sc Sc1 2 0.0000 0.0000 0.2491 1 Sc Sc2 2 0.0000 0.5000 0.0510 1 Rh Rh3 2 0.0000 0.0000 0.7411 1 ]
ALEX_PBE
agm003467908
AcTb2Pm5
data_[Ac2Tb4Pm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.3480] _cell_length_b [14.6994] _cell_length_c [5.1683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [AcTb2Pm5] _chemical_formula_sum '[Ac2 Tb4 Pm10]' _cell_volume [558.2373] _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 0.2485 0.6273 0.5000 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0013 0.7474 0.0000 1 Pm Pm3 4 0.2463 0.3726 0.5000 1 Pm Pm4 2 0.0000 0.5000 0.0000 1 ]
OQMD
1455144
SmAlIr
data_[Sm2Al2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7987] _cell_length_b [4.7987] _cell_length_c [5.9508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SmAlIr] _chemical_formula_sum '[Sm2 Al2 Ir2]' _cell_volume [118.6762] _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 0.3333 0.6667 0.7500 1 Al Al1 2 0.3333 0.6667 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003882981
YAlHg2
data_[Y2Al2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7945] _cell_length_b [3.6304] _cell_length_c [5.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7347] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YAlHg2] _chemical_formula_sum '[Y2 Al2 Hg4]' _cell_volume [188.4859] _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 Al Al1 2 0.0000 0.5000 0.0000 1 Hg Hg2 4 0.2406 0.0000 0.2314 1 ]
OQMD
469484
K2LaNd
data_[K8La4Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.0201] _cell_length_b [9.0201] _cell_length_c [9.0201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2LaNd] _chemical_formula_sum '[K8 La4 Nd4]' _cell_volume [733.8913] _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 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.5000 1 Nd Nd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001377310
CaGdAlAu
data_[Ca4Gd4Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3230] _cell_length_b [7.3230] _cell_length_c [7.3230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaGdAlAu] _chemical_formula_sum '[Ca4 Gd4 Al4 Au4]' _cell_volume [392.7039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-154859
CrH12I(N2Cl)2
data_[Cr2H24I2N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7294] _cell_length_b [8.4709] _cell_length_c [5.9992] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrH12I(N2Cl)2] _chemical_formula_sum '[Cr2 H24 I2 N8 Cl4]' _cell_volume [466.6657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 H H1 8 0.0825 0.2140 0.8401 1 H H2 8 0.1443 0.2727 0.6293 1 H H3 8 0.2302 0.1322 0.8085 1 I I4 2 0.0000 0.5000 0.0000 1 N N5 8 0.1275 0.1744 0.7175 1 Cl Cl6 4 0.1621 0.0000 0.2867 1 ]
ALEX_SCAN
agm002229344
YCu2Sb2(SO2)2
data_[Y2Cu4Sb4S4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7285] _cell_length_b [3.7285] _cell_length_c [23.1530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YCu2Sb2(SO2)2] _chemical_formula_sum '[Y2 Cu4 Sb4 S4 O8]' _cell_volume [321.8627] _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 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.3935 1 S S3 4 0.0000 0.0000 0.1904 1 O O4 8 0.0000 0.5000 0.0603 1 ]
ALEX_PBE
agm003877854
Ca2ScIn
data_[Ca2Sc1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7691] _cell_length_b [4.7691] _cell_length_c [5.0491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2ScIn] _chemical_formula_sum '[Ca2 Sc1 In1]' _cell_volume [114.8408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003373527
Pa5Si2Tc5
data_[Pa10Si4Tc10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3216] _cell_length_b [4.2628] _cell_length_c [10.4966] _cell_angle_alpha [90.0000] _cell_angle_beta [126.5940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa5Si2Tc5] _chemical_formula_sum '[Pa10 Si4 Tc10]' _cell_volume [478.5741] _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 4 0.1104 0.5000 0.4502 1 Pa Pa1 4 0.2028 0.5000 0.8452 1 Pa Pa2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.0870 0.0000 0.8265 1 Si Si4 4 0.1313 0.0000 0.2630 1 Tc Tc5 4 0.2348 0.5000 0.2675 1 Tc Tc6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003338841
Tl3(HgSe2)2
data_[Tl12Hg8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.7797] _cell_length_b [11.1992] _cell_length_c [7.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tl3(HgSe2)2] _chemical_formula_sum '[Tl12 Hg8 Se16]' _cell_volume [1118.0683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1192 0.1270 0.4284 1 Tl Tl1 4 0.0000 0.3835 0.7500 1 Hg Hg2 8 0.2099 0.3778 0.1201 1 Se Se3 8 0.1120 0.1748 0.9910 1 Se Se4 8 0.1560 0.4073 0.4655 1 ]
ALEX_PBE
agm005904396
Ca2La4Pr
data_[Ca4La8Pr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6354] _cell_length_b [25.9146] _cell_length_c [3.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca2La4Pr] _chemical_formula_sum '[Ca4 La8 Pr2]' _cell_volume [531.8960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2114 0.5000 1 La La1 4 0.0000 0.0706 0.5000 1 La La2 4 0.0000 0.3620 0.0000 1 Pr Pr3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1575436
NaTl2GaBr6
data_[Na4Tl8Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8618] _cell_length_b [10.8618] _cell_length_c [10.8618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaTl2GaBr6] _chemical_formula_sum '[Na4 Tl8 Ga4 Br24]' _cell_volume [1281.4754] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2355 1 ]
OQMD
1534141
Dy4Tl3I
data_[Dy8Tl6I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.9116] _cell_length_b [4.9116] _cell_length_c [21.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Dy4Tl3I] _chemical_formula_sum '[Dy8 Tl6 I2]' _cell_volume [517.0244] _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 8 0.2495 0.7505 0.1273 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001848648
RbBaSb
data_[Rb2Ba2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.7738] _cell_length_b [4.7738] _cell_length_c [11.2313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbBaSb] _chemical_formula_sum '[Rb2 Ba2 Sb2]' _cell_volume [255.9491] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.6070 1 Ba Ba1 2 0.0000 0.0000 0.3092 1 Sb Sb2 2 0.0000 0.0000 0.9338 1 ]
ALEX_PBE
agm004978334
SmDy2Y6Tm
data_[Sm4Dy8Y24Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1034] _cell_length_b [15.0111] _cell_length_c [9.5976] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SmDy2Y6Tm] _chemical_formula_sum '[Sm4 Dy8 Y24 Tm4]' _cell_volume [1298.9475] _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 0.0237 0.7500 1 Y Y1 8 0.0627 0.1856 0.4434 1 Y Y2 8 0.0999 0.3929 0.6173 1 Y Y3 8 0.2089 0.2234 0.8157 1 Dy Dy4 8 0.2495 0.0514 0.0468 1 Tm Tm5 4 0.0000 0.4094 0.2500 1 ]
OQMD
328377
NdPu
data_[Nd3Pu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5101] _cell_length_b [3.5101] _cell_length_c [17.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdPu] _chemical_formula_sum '[Nd3 Pu3]' _cell_volume [187.4840] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Pu Pu1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005115817
Tb2ThTe
data_[Tb6Th3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8536] _cell_length_b [3.8536] _cell_length_c [29.8059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2ThTe] _chemical_formula_sum '[Tb6 Th3 Te3]' _cell_volume [383.3259] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0714 1 Tb Tb1 3 0.0000 0.0000 0.2621 1 Th Th2 3 0.0000 0.0000 0.4997 1 Te Te3 3 0.0000 0.0000 0.6668 1 ]
OQMD
1018818
TiZnPd2
data_[Ti2Zn2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7756] _cell_length_b [7.3362] _cell_length_c [2.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TiZnPd2] _chemical_formula_sum '[Ti2 Zn2 Pd4]' _cell_volume [120.3960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm005497026
CoOs3
data_[Co2Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.8048] _cell_length_b [4.8048] _cell_length_c [4.8048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [CoOs3] _chemical_formula_sum '[Co2 Os6]' _cell_volume [110.9241] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Os Os1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005092526
NaTiInF6
data_[Na1Ti1In1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.7828] _cell_length_b [5.7828] _cell_length_c [5.5438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaTiInF6] _chemical_formula_sum '[Na1 Ti1 In1 F6]' _cell_volume [160.5493] _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 0.3333 0.6667 0.5000 1 Ti Ti1 1 0.6667 0.3333 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 F F3 6 0.4060 0.0544 0.6946 1 ]
ALEX_PBE
agm003442647
Na2ZnIn4
data_[Na4Zn2In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0632] _cell_length_b [14.5865] _cell_length_c [4.9865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na2ZnIn4] _chemical_formula_sum '[Na4 Zn2 In8]' _cell_volume [441.0129] _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 0.1425 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 In In2 4 0.0000 0.2909 0.0000 1 In In3 4 0.0000 0.4017 0.5000 1 ]
ALEX_PBE
agm002827141
Al2CdF
data_[Al8Cd4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9301] _cell_length_b [4.9301] _cell_length_c [13.4063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Al2CdF] _chemical_formula_sum '[Al8 Cd4 F4]' _cell_volume [325.8554] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1186 0.2500 0.6250 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004632502
Nd2Y6Ho3Pu
data_[Nd4Y12Ho6Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1810] _cell_length_b [10.7133] _cell_length_c [11.7805] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Y6Ho3Pu] _chemical_formula_sum '[Nd4 Y12 Ho6 Pu2]' _cell_volume [767.9675] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3335 0.0000 1 Y Y1 8 0.2484 0.1647 0.2512 1 Y Y2 4 0.2457 0.0000 0.7487 1 Ho Ho3 4 0.0000 0.1668 0.5000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 Pu Pu5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005710218
Sc3CdHg2
data_[Sc6Cd2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9809] _cell_length_b [4.9809] _cell_length_c [12.2353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sc3CdHg2] _chemical_formula_sum '[Sc6 Cd2 Hg4]' _cell_volume [262.8831] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.2518 1 Sc Sc1 2 0.3333 0.6667 0.9188 1 Sc Sc2 2 0.3333 0.6667 0.4197 1 Cd Cd3 2 0.3333 0.6667 0.1688 1 Hg Hg4 2 0.3333 0.6667 0.6741 1 Hg Hg5 1 0.0000 0.0000 0.0000 1 Hg Hg6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004956962
ErAg2HgF6
data_[Er1Ag2Hg1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.7006] _cell_length_b [5.7214] _cell_length_c [6.2312] _cell_angle_alpha [112.0119] _cell_angle_beta [106.2141] _cell_angle_gamma [96.5629] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErAg2HgF6] _chemical_formula_sum '[Er1 Ag2 Hg1 F6]' _cell_volume [175.3678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.4810 0.5031 0.0262 1 Ag Ag1 1 0.1643 0.7857 0.4658 1 Ag Ag2 1 0.8530 0.1707 0.4695 1 Hg Hg3 1 0.9077 0.9477 0.7958 1 F F4 1 0.1775 0.3830 0.1325 1 F F5 1 0.2216 0.4900 0.6914 1 F F6 1 0.4616 0.8872 0.2697 1 F F7 1 0.5165 0.1177 0.8125 1 F F8 1 0.7403 0.4833 0.3432 1 F F9 1 0.8135 0.7435 0.0278 1 ]
OQMD
487665
PaNb2Bi
data_[Pa4Nb8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9993] _cell_length_b [6.9993] _cell_length_c [6.9993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaNb2Bi] _chemical_formula_sum '[Pa4 Nb8 Bi4]' _cell_volume [342.9000] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Nb Nb1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003414770
Ce2ZnNi3
data_[Ce4Zn2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2582] _cell_length_b [5.2582] _cell_length_c [8.1346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ce2ZnNi3] _chemical_formula_sum '[Ce4 Zn2 Ni6]' _cell_volume [194.7777] _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 0.3333 0.6667 0.9339 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.1676 0.3352 0.2500 1 ]
OQMD
981349
SrGdZn
data_[Sr4Gd4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2974] _cell_length_b [7.2974] _cell_length_c [7.2974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrGdZn] _chemical_formula_sum '[Sr4 Gd4 Zn4]' _cell_volume [388.6024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005452202
Ta4BePt
data_[Ta16Be4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5524] _cell_length_b [7.5524] _cell_length_c [7.5524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4BePt] _chemical_formula_sum '[Ta16 Be4 Pt4]' _cell_volume [430.7709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 16 0.1239 0.1239 0.6239 1 Be Be1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004669601
K3Na2VF8
data_[K3Na2V1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8949] _cell_length_b [5.8949] _cell_length_c [8.0432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Na2VF8] _chemical_formula_sum '[K3 Na2 V1 F8]' _cell_volume [242.0512] _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 2 0.3333 0.6667 0.6282 1 K K1 1 0.0000 0.0000 0.0000 1 Na Na2 2 0.3333 0.6667 0.1926 1 V V3 1 0.0000 0.0000 0.5000 1 F F4 6 0.1561 0.8439 0.3547 1 F F5 2 0.3333 0.6667 0.9317 1 ]
ALEX_PBE
agm001613050
CsSiHg2Au
data_[Cs1Si1Hg2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6478] _cell_length_b [5.6478] _cell_length_c [4.8684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSiHg2Au] _chemical_formula_sum '[Cs1 Si1 Hg2 Au1]' _cell_volume [155.2883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002556093
LaTc3Ni
data_[La1Tc3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6038] _cell_length_b [4.6038] _cell_length_c [4.6038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaTc3Ni] _chemical_formula_sum '[La1 Tc3 Ni1]' _cell_volume [97.5750] _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 0.5000 0.5000 0.5000 1 Tc Tc1 3 0.0000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006011069
Th2AgHg4
data_[Th6Ag3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1761] _cell_length_b [5.1761] _cell_length_c [24.7295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2AgHg4] _chemical_formula_sum '[Th6 Ag3 Hg12]' _cell_volume [573.7888] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.2536 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.0000 0.1271 1 Hg Hg3 6 0.0000 0.0000 0.3817 1 ]
ALEX_PBE
agm001194203
PmPb5
data_[Pm2Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8416] _cell_length_b [15.9113] _cell_length_c [4.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PmPb5] _chemical_formula_sum '[Pm2 Pb10]' _cell_volume [366.5386] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.1691 0.5000 1 Pb Pb2 4 0.0000 0.3412 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002218394
Li2ThGeO4
data_[Li8Th4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.1161] _cell_length_b [8.8253] _cell_length_c [6.6450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Li2ThGeO4] _chemical_formula_sum '[Li8 Th4 Ge4 O16]' _cell_volume [417.3180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2226 1 Th Th1 4 0.0000 0.0000 0.4182 1 Ge Ge2 4 0.0000 0.0000 0.9217 1 O O3 8 0.0000 0.2441 0.3796 1 O O4 8 0.2003 0.0000 0.7281 1 ]
ALEX_PBE
agm002304014
Ca2Sn2O7
data_[Ca4Sn4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9675] _cell_length_b [9.9026] _cell_length_c [5.5555] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Sn2O7] _chemical_formula_sum '[Ca4 Sn4 O14]' _cell_volume [379.7101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3083 0.5000 1 Sn Sn1 4 0.2276 0.5000 0.0996 1 O O2 8 0.2238 0.1708 0.7137 1 O O3 4 0.0587 0.5000 0.7744 1 O O4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005552205
Pr3(DySc)2
data_[Pr6Dy4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5395] _cell_length_b [3.5202] _cell_length_c [8.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3(DySc)2] _chemical_formula_sum '[Pr6 Dy4 Sc4]' _cell_volume [441.2202] _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 0.2048 0.5000 0.7913 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Dy Dy2 4 0.1304 0.5000 0.3165 1 Sc Sc3 4 0.0701 0.0000 0.9341 1 ]
OQMD
368373
RbZrOs2
data_[Rb4Zr4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8041] _cell_length_b [6.8041] _cell_length_c [6.8041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbZrOs2] _chemical_formula_sum '[Rb4 Zr4 Os8]' _cell_volume [315.0030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001412815
CeDyHoLu
data_[Ce4Dy4Ho4Lu4] 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 Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9296] _cell_length_b [7.9296] _cell_length_c [7.9296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyHoLu] _chemical_formula_sum '[Ce4 Dy4 Ho4 Lu4]' _cell_volume [498.5970] _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 Ho Ho2 4 0.0000 0.0000 0.5000 1 Lu Lu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004496115
Sr2Si3AgPd12
data_[Sr6Si9Ag3Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2483] _cell_length_b [9.2483] _cell_length_c [13.0913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Si3AgPd12] _chemical_formula_sum '[Sr6 Si9 Ag3 Pd36]' _cell_volume [969.7054] _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 0.3759 1 Si Si1 9 0.0000 0.5000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 Pd Pd3 18 0.0004 0.5002 0.3236 1 Pd Pd4 18 0.0424 0.5212 0.8842 1 ]
ALEX_PBE
agm001348178
GdErNiAg
data_[Gd4Er4Ni4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0420] _cell_length_b [7.0420] _cell_length_c [7.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdErNiAg] _chemical_formula_sum '[Gd4 Er4 Ni4 Ag4]' _cell_volume [349.2078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004944079
Ac2CeAlPd6
data_[Ac4Ce2Al2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5743] _cell_length_b [5.7365] _cell_length_c [8.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [132.6573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2CeAlPd6] _chemical_formula_sum '[Ac4 Ce2 Al2 Pd12]' _cell_volume [465.6991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2335 0.5000 0.7753 1 Ce Ce1 2 0.0000 0.5000 0.0000 1 Al Al2 2 0.0000 0.0000 0.5000 1 Pd Pd3 8 0.0043 0.2438 0.2637 1 Pd Pd4 4 0.2460 0.0000 0.5948 1 ]
ALEX_PBE
agm005152476
Ce2SmYS5
data_[Ce8Sm4Y4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9785] _cell_length_b [16.7054] _cell_length_c [13.2442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ce2SmYS5] _chemical_formula_sum '[Ce8 Sm4 Y4 S20]' _cell_volume [880.2472] _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 0.0827 0.6440 1 Ce Ce1 4 0.0000 0.1355 0.3027 1 Sm Sm2 4 0.0000 0.4473 0.4457 1 Y Y3 4 0.0000 0.2331 0.0343 1 S S4 4 0.0000 0.0770 0.0809 1 S S5 4 0.0000 0.2563 0.6819 1 S S6 4 0.0000 0.2902 0.3948 1 S S7 4 0.0000 0.3884 0.9834 1 S S8 4 0.0000 0.4949 0.7563 1 ]
ALEX_PBE
agm003790385
YRe2Sb
data_[Y2Re4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8813] _cell_length_b [3.8381] _cell_length_c [4.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YRe2Sb] _chemical_formula_sum '[Y2 Re4 Sb2]' _cell_volume [170.2970] _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 Re Re1 4 0.2353 0.0000 0.1484 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002457610
CrAgTe3
data_[Cr1Ag1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1318] _cell_length_b [5.1318] _cell_length_c [5.1318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrAgTe3] _chemical_formula_sum '[Cr1 Ag1 Te3]' _cell_volume [135.1441] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001369424
GdPaZnPd
data_[Gd4Pa4Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0964] _cell_length_b [7.0964] _cell_length_c [7.0964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPaZnPd] _chemical_formula_sum '[Gd4 Pa4 Zn4 Pd4]' _cell_volume [357.3647] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005804017
Nd14DyZr
data_[Nd14Dy1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.2781] _cell_length_b [7.2781] _cell_length_c [10.2906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd14DyZr] _chemical_formula_sum '[Nd14 Dy1 Zr1]' _cell_volume [545.1092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2551 0.2551 0.2426 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Nd Nd3 1 0.0000 0.0000 0.5000 1 Nd Nd4 1 0.5000 0.5000 0.5000 1 Dy Dy5 1 0.0000 0.0000 0.0000 1 Zr Zr6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005483971
MgSi4Ni
data_[Mg4Si16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0956] _cell_length_b [7.0956] _cell_length_c [7.0956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgSi4Ni] _chemical_formula_sum '[Mg4 Si16 Ni4]' _cell_volume [357.2439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Si Si1 16 0.1245 0.1245 0.8755 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1591078
BeNi2
data_[Be8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.4219] _cell_length_b [6.4219] _cell_length_c [6.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BeNi2] _chemical_formula_sum '[Be8 Ni16]' _cell_volume [264.8495] _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 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm003379491
Sr4I3Cl4
data_[Sr8I6Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4786] _cell_length_b [9.2177] _cell_length_c [16.7796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr4I3Cl4] _chemical_formula_sum '[Sr8 I6 Cl8]' _cell_volume [692.7060] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.2322 1 Sr Sr1 4 0.0000 0.2248 0.5000 1 I I2 4 0.0000 0.5000 0.1087 1 I I3 2 0.0000 0.0000 0.0000 1 Cl Cl4 8 0.0000 0.3094 0.6733 1 ]
ALEX_PBE
agm006031834
Ba4Sr4Ca
data_[Ba8Sr8Ca2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6182] _cell_length_b [20.8919] _cell_length_c [7.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba4Sr4Ca] _chemical_formula_sum '[Ba8 Sr8 Ca2]' _cell_volume [1114.1169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3119 0.5000 1 Ba Ba1 4 0.2480 0.5000 0.0000 1 Sr Sr2 4 0.0000 0.0928 0.5000 1 Sr Sr3 4 0.0000 0.1941 0.0000 1 Ca Ca4 2 0.0000 0.5000 0.5000 1 ]
OQMD
1671826
Gd3ZnNi(SnIr)2
data_[Gd6Zn2Ni2Sn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8621] _cell_length_b [12.8443] _cell_length_c [7.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Gd3ZnNi(SnIr)2] _chemical_formula_sum '[Gd6 Zn2 Ni2 Sn4 Ir4]' _cell_volume [369.0097] _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 [ Gd Gd0 4 0.5000 0.2006 0.7937 1 Gd Gd1 2 0.5000 0.0000 0.4232 1 Zn Zn2 2 0.0000 0.0000 0.7483 1 Ni Ni3 2 0.5000 0.0000 0.9970 1 Sn Sn4 4 0.0000 0.1227 0.1234 1 Ir Ir5 4 0.0000 0.1675 0.4987 1 ]
JARVIS-DFT
JVASP-66268
Ba4SbRh
data_[Ba16Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.6203] _cell_length_b [9.6203] _cell_length_c [9.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4SbRh] _chemical_formula_sum '[Ba16 Sb4 Rh4]' _cell_volume [890.3725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1250 0.1250 0.3750 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-76107
AsIrRu2
data_[As1Ir1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1248] _cell_length_b [3.1248] _cell_length_c [5.0951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AsIrRu2] _chemical_formula_sum '[As1 Ir1 Ru2]' _cell_volume [49.7498] _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 [ As As0 1 0.5000 0.5000 0.6031 1 Ru Ru1 1 0.0000 0.0000 0.3977 1 Ir Ir2 1 0.0000 0.0000 0.9062 1 Ru Ru3 1 0.5000 0.5000 0.1030 1 ]
ALEX_SCAN
agm001428788
CaSbMoSe2
data_[Ca1Sb1Mo1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1785] _cell_length_b [5.1785] _cell_length_c [5.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSbMoSe2] _chemical_formula_sum '[Ca1 Sb1 Mo1 Se2]' _cell_volume [147.4058] _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 Sb Sb1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1533931
SmPaPb
data_[Sm2Pa2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5122] _cell_length_b [4.5122] _cell_length_c [8.8257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmPaPb] _chemical_formula_sum '[Sm2 Pa2 Pb2]' _cell_volume [179.6894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Pa Pa1 2 0.0000 0.5000 0.3622 1 Pb Pb2 2 0.0000 0.5000 0.7218 1 ]
ALEX_PBE
agm003575105
Nd3CuSe6
data_[Nd12Cu4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.6682] _cell_length_b [13.6680] _cell_length_c [7.1842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Nd3CuSe6] _chemical_formula_sum '[Nd12 Cu4 Se24]' _cell_volume [1145.7365] _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 0.1949 0.0997 0.5250 1 Nd Nd1 4 0.0000 0.4076 0.6526 1 Cu Cu2 4 0.0000 0.2092 0.9462 1 Se Se3 8 0.1577 0.4563 0.3433 1 Se Se4 8 0.1694 0.2646 0.7950 1 Se Se5 4 0.0000 0.0215 0.8163 1 Se Se6 4 0.0000 0.1611 0.2729 1 ]
ALEX_PBE
agm005680892
Na5(Bi2Pb)2
data_[Na10Bi8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.6960] _cell_length_b [18.0168] _cell_length_c [4.9064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Na5(Bi2Pb)2] _chemical_formula_sum '[Na10 Bi8 Pb4]' _cell_volume [680.3029] _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 0.1075 0.4157 0.0000 1 Na Na1 4 0.1882 0.1864 0.0000 1 Na Na2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.1037 0.8716 0.5000 1 Bi Bi4 4 0.1949 0.5429 0.5000 1 Pb Pb5 4 0.0158 0.2992 0.5000 1 ]
ALEX_PBE
agm005128382
La2ErTh
data_[La6Er3Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6395] _cell_length_b [3.6395] _cell_length_c [35.4635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2ErTh] _chemical_formula_sum '[La6 Er3 Th3]' _cell_volume [406.8166] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0822 1 La La1 3 0.0000 0.0000 0.2508 1 Er Er2 3 0.0000 0.0000 0.4999 1 Th Th3 3 0.0000 0.0000 0.6671 1 ]
ALEX_PBE
agm005474206
ZrScBe4
data_[Zr4Sc4Be16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7706] _cell_length_b [6.7706] _cell_length_c [6.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScBe4] _chemical_formula_sum '[Zr4 Sc4 Be16]' _cell_volume [310.3716] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Be Be2 16 0.1268 0.1268 0.3732 1 ]
ALEX_PBE
agm003473391
Hf5Sn2Hg
data_[Hf20Sn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9095] _cell_length_b [13.7152] _cell_length_c [12.3001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Hf5Sn2Hg] _chemical_formula_sum '[Hf20 Sn8 Hg4]' _cell_volume [828.2285] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.1091 0.6229 1 Hf Hf1 8 0.0000 0.3094 0.5074 1 Hf Hf2 4 0.0000 0.3054 0.2500 1 Sn Sn3 8 0.0000 0.1051 0.1204 1 Hg Hg4 4 0.0000 0.3199 0.7500 1 ]
ALEX_PBE
agm001947756
LuPbS2
data_[Lu3Pb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8444] _cell_length_b [3.8444] _cell_length_c [25.8574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuPbS2] _chemical_formula_sum '[Lu3 Pb3 S6]' _cell_volume [330.9540] _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 0.5000 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.8902 1 ]
QE_TB
JQE-835101
PtW2
data_[Pt1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.2681] _cell_length_b [4.2681] _cell_length_c [2.5486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PtW2] _chemical_formula_sum '[Pt1 W2]' _cell_volume [40.2078] _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 [ Pt Pt0 1 0.0000 0.0000 0.0000 1 W W1 2 0.3333 0.6667 0.5000 1 ]
ALEX_SCAN
agm002340870
ZrHIO
data_[Zr2H2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.4080] _cell_length_b [3.4080] _cell_length_c [13.0184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ZrHIO] _chemical_formula_sum '[Zr2 H2 I2 O2]' _cell_volume [130.9411] _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 0.3333 0.6667 0.9861 1 H H1 2 0.0000 0.0000 0.1592 1 I I2 2 0.3333 0.6667 0.3236 1 O O3 2 0.0000 0.0000 0.0829 1 ]
ALEX_PBE
agm002006719
Na2CaGd
data_[Na6Ca3Gd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6039] _cell_length_b [3.6039] _cell_length_c [40.6424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2CaGd] _chemical_formula_sum '[Na6 Ca3 Gd3]' _cell_volume [457.1391] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.0865 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 Gd Gd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002319839
Sm2Au
data_[Sm4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.6338] _cell_length_b [3.6338] _cell_length_c [12.0350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm2Au] _chemical_formula_sum '[Sm4 Au2]' _cell_volume [158.9162] _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 0.0000 0.3553 1 Au Au1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003537887
SrCd2Pd9
data_[Sr3Cd6Pd27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4000] _cell_length_b [5.4000] _cell_length_c [26.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrCd2Pd9] _chemical_formula_sum '[Sr3 Cd6 Pd27]' _cell_volume [660.6341] _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 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.1447 1 Pd Pd2 18 0.0048 0.5024 0.9134 1 Pd Pd3 6 0.0000 0.0000 0.3338 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004070839
LiBeRu2
data_[Li2Be2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9429] _cell_length_b [3.9688] _cell_length_c [7.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiBeRu2] _chemical_formula_sum '[Li2 Be2 Ru4]' _cell_volume [93.0450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2350 1 Be Be1 2 0.0000 0.0000 0.5024 1 Ru Ru2 2 0.0000 0.0000 0.9979 1 Ru Ru3 2 0.0000 0.5000 0.7647 1 ]
ALEX_SCAN
agm003820210
ScTl2Os
data_[Sc2Tl4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1701] _cell_length_b [4.6263] _cell_length_c [11.6419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScTl2Os] _chemical_formula_sum '[Sc2 Tl4 Os2]' _cell_volume [170.7424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.1897 1 Tl Tl1 2 0.0000 0.0000 0.7965 1 Tl Tl2 2 0.0000 0.5000 0.0010 1 Os Os3 2 0.0000 0.5000 0.5129 1 ]
ALEX_PBE
agm004641933
Na3Nd2PuS6
data_[Na6Nd4Pu2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1228] _cell_length_b [12.3357] _cell_length_c [7.0805] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Nd2PuS6] _chemical_formula_sum '[Na6 Nd4 Pu2 S12]' _cell_volume [586.1197] _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 0.1665 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3334 0.0000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2412 0.1640 0.2318 1 S S5 4 0.2490 0.5000 0.2308 1 ]
OQMD
882627
PaGaMo
data_[Pa4Ga4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3842] _cell_length_b [6.3842] _cell_length_c [6.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaGaMo] _chemical_formula_sum '[Pa4 Ga4 Mo4]' _cell_volume [260.2066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002707658
GeSe2N
data_[Ge4Se8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3665] _cell_length_b [6.3665] _cell_length_c [6.3665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeSe2N] _chemical_formula_sum '[Ge4 Se8 N4]' _cell_volume [258.0515] _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 [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Se Se1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005075280
KCaTiBr6
data_[K2Ca2Ti2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.2033] _cell_length_b [7.2033] _cell_length_c [14.3544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KCaTiBr6] _chemical_formula_sum '[K2 Ca2 Ti2 Br12]' _cell_volume [645.0220] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.3333 0.6667 0.2500 1 Ti Ti2 2 0.3333 0.6667 0.7500 1 Br Br3 12 0.0312 0.3820 0.6432 1 ]
ALEX_PBE
agm003935925
Sr2ZnRe
data_[Sr2Zn1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5484] _cell_length_b [3.5484] _cell_length_c [8.8678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2ZnRe] _chemical_formula_sum '[Sr2 Zn1 Re1]' _cell_volume [111.6545] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9173 1 Sr Sr1 1 0.5000 0.5000 0.3317 1 Zn Zn2 1 0.0000 0.0000 0.5828 1 Re Re3 1 0.5000 0.5000 0.6683 1 ]
ALEX_PBE
agm001931428
U2SbPt
data_[U6Sb3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0847] _cell_length_b [4.0847] _cell_length_c [21.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [U2SbPt] _chemical_formula_sum '[U6 Sb3 Pt3]' _cell_volume [315.6920] _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 [ U U0 6 0.0000 0.0000 0.2605 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001250709
Pr12Si3O5
data_[Pr96Si24O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.9346] _cell_length_b [15.9346] _cell_length_c [15.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pr12Si3O5] _chemical_formula_sum '[Pr96 Si24 O40]' _cell_volume [4045.9735] _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 [ Pr Pr0 96 0.0346 0.0542 0.6498 1 Si Si1 24 0.0000 0.2500 0.1250 1 O O2 24 0.0000 0.2500 0.3750 1 O O3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001177860
ZrTc4Sn
data_[Zr4Tc16Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4243] _cell_length_b [7.4243] _cell_length_c [7.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTc4Sn] _chemical_formula_sum '[Zr4 Tc16 Sn4]' _cell_volume [409.2212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Tc Tc1 16 0.1259 0.1259 0.6259 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004067597
Sr2LiPb
data_[Sr2Li1Pb1] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0027] _cell_length_b [4.0027] _cell_length_c [9.1313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sr2LiPb] _chemical_formula_sum '[Sr2 Li1 Pb1]' _cell_volume [146.2982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9423 1 Sr Sr1 1 0.5000 0.5000 0.3040 1 Li Li2 1 0.0000 0.0000 0.5617 1 Pb Pb3 1 0.5000 0.5000 0.6920 1 ]
OQMD
1251725
Tl2As2O
data_[Tl8As8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.7435] _cell_length_b [6.4419] _cell_length_c [5.7491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tl2As2O] _chemical_formula_sum '[Tl8 As8 O4]' _cell_volume [471.9542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1511 0.1632 0.3073 1 As As1 8 0.0958 0.3539 0.7669 1 O O2 4 0.0000 0.1725 0.9452 1 ]
ALEX_PBE
agm005800764
SnTeN2
data_[Sn1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8933] _cell_length_b [3.9095] _cell_length_c [9.8623] _cell_angle_alpha [91.1471] _cell_angle_beta [95.0866] _cell_angle_gamma [90.1385] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SnTeN2] _chemical_formula_sum '[Sn1 Te1 N2]' _cell_volume [149.4911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.1283 0.9439 0.1143 1 Te Te1 1 0.6617 0.4494 0.2562 1 N N2 1 0.1080 0.4433 0.7207 1 N N3 1 0.2384 0.6011 0.6476 1 ]