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8.78k
ALEX_PBE
agm004414343
CdRuPb2
data_[Cd3Ru3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2820] _cell_length_b [3.2820] _cell_length_c [31.1721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CdRuPb2] _chemical_formula_sum '[Cd3 Ru3 Pb6]' _cell_volume [290.7887] _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 [ Cd Cd0 3 0.0000 0.0000 0.2359 1 Ru Ru1 3 0.0000 0.0000 0.5018 1 Pb Pb2 3 0.0000 0.0000 0.7690 1 Pb Pb3 3 0.0000 0.0000 0.9933 1 ]
OQMD
1476069
CePrGe3
data_[Ce2Pr2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.3411] _cell_length_b [4.3411] _cell_length_c [14.1554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CePrGe3] _chemical_formula_sum '[Ce2 Pr2 Ge6]' _cell_volume [266.7597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.2827 1 Pr Pr1 2 0.0000 0.0000 0.9782 1 Ge Ge2 4 0.0000 0.5000 0.1257 1 Ge Ge3 2 0.0000 0.0000 0.7660 1 ]
ALEX_PBE
agm002783176
Sc2TiGe
data_[Sc6Ti3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1304] _cell_length_b [3.1304] _cell_length_c [30.8418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2TiGe] _chemical_formula_sum '[Sc6 Ti3 Ge3]' _cell_volume [261.7353] _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 [ Sc Sc0 6 0.0000 0.0000 0.9106 1 Ti Ti1 3 -0.0000 -0.0000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003511162
K2NaHg7
data_[K2Na1Hg7] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.8838] _cell_length_b [4.8838] _cell_length_c [13.4491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2NaHg7] _chemical_formula_sum '[K2 Na1 Hg7]' _cell_volume [320.7784] _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 0.0000 0.5000 0.7321 1 Na Na1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.1427 1 Hg Hg3 2 0.0000 0.5000 0.3626 1 Hg Hg4 1 0.0000 0.0000 0.5000 1 Hg Hg5 1 0.5000 0.5000 0.0000 1 Hg Hg6 1 0.5000 0.5000 0.5000 1 ]
OQMD
500429
RbPrBe2
data_[Rb4Pr4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4554] _cell_length_b [7.4554] _cell_length_c [7.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbPrBe2] _chemical_formula_sum '[Rb4 Pr4 Be8]' _cell_volume [414.3981] _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 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Be Be2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005556085
Y3(ThOs)2
data_[Y6Th4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3447] _cell_length_b [3.9369] _cell_length_c [8.3903] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7434] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3(ThOs)2] _chemical_formula_sum '[Y6 Th4 Os4]' _cell_volume [381.3380] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1255 0.5000 0.4231 1 Y Y1 2 0.0000 0.5000 0.0000 1 Th Th2 4 0.1615 0.0000 0.8091 1 Os Os3 4 0.1853 0.0000 0.2034 1 ]
ALEX_PBE
agm002005954
Ba2LiPm
data_[Ba6Li3Pm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8466] _cell_length_b [3.8466] _cell_length_c [40.0040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2LiPm] _chemical_formula_sum '[Ba6 Li3 Pm3]' _cell_volume [512.6248] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.0909 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Pm Pm2 3 0.0000 0.0000 0.0000 1 ]
OQMD
1139491
HfZrNb2
data_[Hf4Zr4Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8491] _cell_length_b [6.8491] _cell_length_c [6.8491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrNb2] _chemical_formula_sum '[Hf4 Zr4 Nb8]' _cell_volume [321.2921] _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 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Nb Nb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004000826
AsPPt
data_[As1P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5320] _cell_length_b [3.5320] _cell_length_c [4.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AsPPt] _chemical_formula_sum '[As1 P1 Pt1]' _cell_volume [51.4035] _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 0.0000 0.0000 0.9826 1 P P1 1 0.6667 0.3333 0.3709 1 Pt Pt2 1 0.3333 0.6667 0.6466 1 ]
ALEX_PBE
agm004654453
Sm3Th2PaN6
data_[Sm6Th4Pa2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2486] _cell_length_b [10.8292] _cell_length_c [6.2149] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Th2PaN6] _chemical_formula_sum '[Sm6 Th4 Pa2 N12]' _cell_volume [396.2296] _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 0.1657 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Th Th2 4 0.0000 0.3334 0.0000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2361 0.1584 0.2326 1 N N5 4 0.2390 0.0000 0.7665 1 ]
OQMD
320560
HfSi3
data_[Hf2Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4753] _cell_length_b [5.4753] _cell_length_c [4.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfSi3] _chemical_formula_sum '[Hf2 Si6]' _cell_volume [125.9743] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.7500 1 Si Si1 6 0.1602 0.3204 0.2500 1 ]
ALEX_PBE
agm004357652
LaPPb2
data_[La3P3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8639] _cell_length_b [3.8639] _cell_length_c [26.9061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPPb2] _chemical_formula_sum '[La3 P3 Pb6]' _cell_volume [347.8797] _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 0.0000 1 P P1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 6 0.0000 0.0000 0.2321 1 ]
ALEX_PBE
agm005679401
Th2Si4Mo3
data_[Th4Si8Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0242] _cell_length_b [7.0702] _cell_length_c [6.9812] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Th2Si4Mo3] _chemical_formula_sum '[Th4 Si8 Mo6]' _cell_volume [326.0514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1909 0.1682 0.5585 1 Si Si1 4 0.0994 0.5519 0.3763 1 Si Si2 4 0.4863 0.6376 0.1297 1 Mo Mo3 4 0.2474 0.6567 0.7551 1 Mo Mo4 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm005910046
Ho12Tl3In
data_[Ho12Tl3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8241] _cell_length_b [4.8241] _cell_length_c [19.3253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho12Tl3In] _chemical_formula_sum '[Ho12 Tl3 In1]' _cell_volume [449.7372] _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 4 0.0000 0.5000 0.1240 1 Ho Ho1 4 0.0000 0.5000 0.3748 1 Ho Ho2 2 0.5000 0.5000 0.2496 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 Ho Ho4 1 0.5000 0.5000 0.5000 1 Tl Tl5 2 0.0000 0.0000 0.2497 1 Tl Tl6 1 0.0000 0.0000 0.5000 1 In In7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004114647
Al2NiAg
data_[Al4Ni2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0397] _cell_length_b [4.2477] _cell_length_c [9.0170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Al2NiAg] _chemical_formula_sum '[Al4 Ni2 Ag2]' _cell_volume [116.4274] _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 0.7760 1 Al Al1 2 0.0000 0.5000 0.0029 1 Ni Ni2 2 0.0000 0.5000 0.4862 1 Ag Ag3 2 0.0000 0.0000 0.2350 1 ]
ALEX_PBE
agm005620248
Li3(GePt3)2
data_[Li12Ge8Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.3300] _cell_length_b [9.3300] _cell_length_c [9.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Li3(GePt3)2] _chemical_formula_sum '[Li12 Ge8 Pt24]' _cell_volume [812.1721] _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 12 0.0000 0.0000 0.3382 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Pt Pt2 24 0.0000 0.3174 0.3174 1 ]
ALEX_PBE
agm005687078
Cs3P3Pt5
data_[Cs3P3Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2754] _cell_length_b [7.2754] _cell_length_c [6.7149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cs3P3Pt5] _chemical_formula_sum '[Cs3 P3 Pt5]' _cell_volume [307.8093] _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 3 0.0000 0.3296 0.0000 1 P P1 3 0.0000 0.3653 0.5000 1 Pt Pt2 3 0.0000 0.7579 0.5000 1 Pt Pt3 2 0.3333 0.6667 0.5000 1 ]
MP
mp-758840
KB6P(H2O7)2
data_[K4B24P4H16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [12.2740] _cell_length_b [12.2740] _cell_length_c [7.6828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [130] _chemical_formula_structural [KB6P(H2O7)2] _chemical_formula_sum '[K4 B24 P4 H16 O56]' _cell_volume [1157.4248] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.3882 1 B B1 16 0.1787 0.3039 0.6851 1 B B2 8 0.1160 0.1160 0.7500 1 P P3 4 0.0000 0.0000 0.0000 1 H H4 16 0.0405 0.2842 0.1346 1 O O5 16 0.0330 0.0997 0.8894 1 O O6 16 0.0934 0.3446 0.1233 1 O O7 16 0.0986 0.2265 0.6828 1 O O8 8 0.2182 0.2182 0.2500 1 ]
ALEX_SCAN
agm002358609
Ti6Tl2Fe
data_[Ti6Tl2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5655] _cell_length_b [7.5655] _cell_length_c [3.1427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti6Tl2Fe] _chemical_formula_sum '[Ti6 Tl2 Fe1]' _cell_volume [155.7820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.2375 0.5000 1 Ti Ti1 3 0.0000 0.6366 0.0000 1 Tl Tl2 2 0.3333 0.6667 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003462072
Cs(Hg2Sb)2
data_[Cs2Hg8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6660] _cell_length_b [14.4569] _cell_length_c [5.6181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cs(Hg2Sb)2] _chemical_formula_sum '[Cs2 Hg8 Sb4]' _cell_volume [460.1916] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.1693 0.5000 1 Hg Hg2 4 0.0000 0.2916 0.0000 1 Sb Sb3 4 0.0000 0.3957 0.5000 1 ]
ALEX_PBE
agm004912575
KPm(SnI4)2
data_[K1Pm1Sn2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3614] _cell_length_b [9.6287] _cell_length_c [7.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0247] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KPm(SnI4)2] _chemical_formula_sum '[K1 Pm1 Sn2 I8]' _cell_volume [554.9297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.2524 0.0000 1 I I3 4 0.2474 0.2270 0.3424 1 I I4 2 0.2299 0.5000 0.8660 1 I I5 2 0.2589 0.0000 0.8292 1 ]
ALEX_SCAN
agm003192079
CrCuNi2
data_[Cr1Cu1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.4667] _cell_length_b [2.4667] _cell_length_c [7.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCuNi2] _chemical_formula_sum '[Cr1 Cu1 Ni2]' _cell_volume [42.7162] _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 Cu Cu1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.5000 0.5000 0.2450 1 ]
OQMD
783576
TaZnCrPb
data_[Ta4Zn4Cr4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5262] _cell_length_b [6.5262] _cell_length_c [6.5262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaZnCrPb] _chemical_formula_sum '[Ta4 Zn4 Cr4 Pb4]' _cell_volume [277.9549] _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 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001302078
NaErPtPb
data_[Na4Er4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9626] _cell_length_b [6.9626] _cell_length_c [6.9626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaErPtPb] _chemical_formula_sum '[Na4 Er4 Pt4 Pb4]' _cell_volume [337.5337] _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 0.2500 0.2500 0.7500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003355102
Li2Zn8Cu3
data_[Li4Zn16Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2240] _cell_length_b [7.0398] _cell_length_c [4.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8624] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Zn8Cu3] _chemical_formula_sum '[Li4 Zn16 Cu6]' _cell_volume [385.3688] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1965 0.0000 0.2709 1 Zn Zn1 8 0.1153 0.3142 0.4411 1 Zn Zn2 4 0.0973 0.5000 0.9055 1 Zn Zn3 4 0.1984 0.0000 0.7799 1 Cu Cu4 4 0.0000 0.1718 0.0000 1 Cu Cu5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006048307
InGa4Se7
data_[In2Ga8Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [15.8690] _cell_length_b [6.7524] _cell_length_c [6.4457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [InGa4Se7] _chemical_formula_sum '[In2 Ga8 Se14]' _cell_volume [690.6790] _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 [ In In0 2 0.0000 0.5847 0.5668 1 Ga Ga1 4 0.1249 0.8426 0.0824 1 Ga Ga2 4 0.2436 0.3219 0.0739 1 Se Se3 4 0.1166 0.1737 0.9557 1 Se Se4 4 0.1270 0.8483 0.4673 1 Se Se5 4 0.2443 0.3277 0.4636 1 Se Se6 2 0.0000 0.6377 0.0022 1 ]
ALEX_PBE
agm003000450
Na2Sb2Os
data_[Na4Sb4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8648] _cell_length_b [6.8648] _cell_length_c [5.2505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Sb2Os] _chemical_formula_sum '[Na4 Sb4 Os2]' _cell_volume [247.4328] _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 0.1785 0.6785 0.5000 1 Sb Sb1 4 0.1497 0.3503 0.0000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005154530
PmDy5Y2Th
data_[Pm4Dy20Y8Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7262] _cell_length_b [21.3454] _cell_length_c [9.8225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmDy5Y2Th] _chemical_formula_sum '[Pm4 Dy20 Y8 Th4]' _cell_volume [1200.5726] _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 [ Pm Pm0 4 0.0000 0.1915 0.5188 1 Dy Dy1 4 0.0000 0.0153 0.5197 1 Y Y2 4 0.0000 0.1159 0.8322 1 Y Y3 4 0.0000 0.1265 0.2148 1 Dy Dy4 4 0.0000 0.2735 0.8228 1 Dy Dy5 4 0.0000 0.3042 0.2127 1 Dy Dy6 4 0.0000 0.4006 0.5397 1 Dy Dy7 4 0.0000 0.4687 0.2396 1 Th Th8 4 0.0000 0.4080 0.9236 1 ]
ALEX_PBE
agm001665145
CsCdSi2Tc
data_[Cs1Cd1Si2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7572] _cell_length_b [4.7572] _cell_length_c [5.5262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdSi2Tc] _chemical_formula_sum '[Cs1 Cd1 Si2 Tc1]' _cell_volume [125.0633] _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 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Tc Tc3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004000173
Be2OsRh
data_[Be4Os2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7534] _cell_length_b [2.7522] _cell_length_c [8.4569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Be2OsRh] _chemical_formula_sum '[Be4 Os2 Rh2]' _cell_volume [87.3611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.7943 1 Be Be1 2 0.5000 0.0000 0.9525 1 Os Os2 2 0.0000 0.0000 0.5196 1 Rh Rh3 2 0.5000 0.0000 0.2281 1 ]
ALEX_PBE
agm004086472
Ta2ZnW
data_[Ta4Zn2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5925] _cell_length_b [4.4848] _cell_length_c [8.3763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ta2ZnW] _chemical_formula_sum '[Ta4 Zn2 W2]' _cell_volume [134.9561] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.5000 0.2556 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005768058
LiSnAu14
data_[Li1Sn1Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8850] _cell_length_b [5.8850] _cell_length_c [8.3869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSnAu14] _chemical_formula_sum '[Li1 Sn1 Au14]' _cell_volume [290.4698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Au Au2 8 0.2463 0.7537 0.2506 1 Au Au3 2 0.0000 0.5000 0.0000 1 Au Au4 2 0.0000 0.5000 0.5000 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
OQMD
971000
NdOsW
data_[Nd4Os4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4042] _cell_length_b [6.4042] _cell_length_c [6.4042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdOsW] _chemical_formula_sum '[Nd4 Os4 W4]' _cell_volume [262.6599] _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 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005076830
PuCdSnO6
data_[Pu2Cd2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5161] _cell_length_b [5.5161] _cell_length_c [9.7230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PuCdSnO6] _chemical_formula_sum '[Pu2 Cd2 Sn2 O12]' _cell_volume [256.2095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.3333 0.6667 0.7500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0027 0.3564 0.6361 1 ]
ALEX_PBE
agm004663345
Pm3Cu(Ge3Pd)2
data_[Pm3Cu1Ge6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9149] _cell_length_b [5.9149] _cell_length_c [8.2885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pm3Cu(Ge3Pd)2] _chemical_formula_sum '[Pm3 Cu1 Ge6 Pd2]' _cell_volume [251.1293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.3333 0.6667 0.6179 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ge Ge3 6 0.1838 0.3676 0.2836 1 Pd Pd4 2 0.3333 0.6667 0.0261 1 ]
ALEX_PBE
agm005752322
CaPPd2
data_[Ca8P8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2830] _cell_length_b [15.6734] _cell_length_c [8.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaPPd2] _chemical_formula_sum '[Ca8 P8 Pd16]' _cell_volume [597.7951] _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 [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.2084 0.7500 1 P P2 8 0.0000 0.3601 0.0031 1 Pd Pd3 8 0.0000 0.2022 0.0644 1 Pd Pd4 4 0.0000 0.4057 0.7500 1 Pd Pd5 4 0.0000 0.4191 0.2500 1 ]
ALEX_PBE
agm004124902
Cd2InFe
data_[Cd2In1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2144] _cell_length_b [4.2144] _cell_length_c [4.3515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2InFe] _chemical_formula_sum '[Cd2 In1 Fe1]' _cell_volume [77.2857] _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 2 0.0000 0.5000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005687746
K(NF3)2
data_[K4N8F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2360] _cell_length_b [8.2277] _cell_length_c [8.4007] _cell_angle_alpha [90.0000] _cell_angle_beta [132.2101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K(NF3)2] _chemical_formula_sum '[K4 N8 F24]' _cell_volume [626.4225] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0089 0.7500 1 N N1 8 0.1246 0.4477 0.1248 1 F F2 8 0.1028 0.3368 0.2247 1 F F3 8 0.1134 0.3525 0.9779 1 F F4 8 0.1660 0.0483 0.6604 1 ]
ALEX_PBE
agm004513636
Ac2SmGe4Rh3
data_[Ac2Sm1Ge4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4090] _cell_length_b [4.4090] _cell_length_c [11.3181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2SmGe4Rh3] _chemical_formula_sum '[Ac2 Sm1 Ge4 Rh3]' _cell_volume [220.0164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2274 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.6682 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.8900 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
OQMD
542862
GdAlRe2
data_[Gd4Al4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5073] _cell_length_b [6.5073] _cell_length_c [6.5073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdAlRe2] _chemical_formula_sum '[Gd4 Al4 Re8]' _cell_volume [275.5495] _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 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005492555
ScTa3
data_[Sc4Ta12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0559] _cell_length_b [4.0559] _cell_length_c [18.7385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScTa3] _chemical_formula_sum '[Sc4 Ta12]' _cell_volume [308.2523] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.3711 1 Ta Ta1 4 0.0000 0.0000 0.1176 1 Ta Ta2 4 0.0000 0.5000 0.0000 1 Ta Ta3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001617628
MnCo2PtN
data_[Mn1Co2Pt1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7999] _cell_length_b [3.7999] _cell_length_c [3.9522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCo2PtN] _chemical_formula_sum '[Mn1 Co2 Pt1 N1]' _cell_volume [57.0669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002307211
GdPdPb
data_[Gd4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6623] _cell_length_b [6.6623] _cell_length_c [6.6623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPdPb] _chemical_formula_sum '[Gd4 Pd4 Pb4]' _cell_volume [295.7140] _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 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005740211
Pm6PrIn2
data_[Pm12Pr2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0806] _cell_length_b [3.8786] _cell_length_c [12.1503] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6PrIn2] _chemical_formula_sum '[Pm12 Pr2 In4]' _cell_volume [585.1582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0115 0.0000 0.3388 1 Pm Pm1 4 0.1876 0.5000 0.8748 1 Pm Pm2 4 0.1902 0.5000 0.5836 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 In In4 4 0.1447 0.5000 0.2126 1 ]
ALEX_PBE
agm006115803
La4NdCu5
data_[La4Nd1Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6234] _cell_length_b [3.6234] _cell_length_c [18.4156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4NdCu5] _chemical_formula_sum '[La4 Nd1 Cu5]' _cell_volume [241.7782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1981 1 La La1 2 0.0000 0.0000 0.3994 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.5000 0.5000 0.0945 1 Cu Cu4 2 0.5000 0.5000 0.2985 1 Cu Cu5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002971204
Cr2Cd2Te
data_[Cr4Cd4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4346] _cell_length_b [6.4346] _cell_length_c [4.6245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cr2Cd2Te] _chemical_formula_sum '[Cr4 Cd4 Te2]' _cell_volume [191.4706] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.1124 0.3876 0.0000 1 Cd Cd1 4 0.1656 0.6656 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004244261
KIr2Rh
data_[K2Ir4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6649] _cell_length_b [10.2209] _cell_length_c [2.6197] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KIr2Rh] _chemical_formula_sum '[K2 Ir4 Rh2]' _cell_volume [136.4525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ir Ir1 4 0.2500 0.2500 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001270720
SrPuAs
data_[Sr1Pu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1812] _cell_length_b [4.1812] _cell_length_c [7.1239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrPuAs] _chemical_formula_sum '[Sr1 Pu1 As1]' _cell_volume [107.8571] _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 0.2562 1 Pu Pu1 1 0.3333 0.6667 0.7630 1 As As2 1 0.6667 0.3333 0.9807 1 ]
OQMD
472191
NdMn2V
data_[Nd4Mn8V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2548] _cell_length_b [6.2548] _cell_length_c [6.2548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdMn2V] _chemical_formula_sum '[Nd4 Mn8 V4]' _cell_volume [244.7078] _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 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002797698
Cr2TcB
data_[Cr8Tc4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6218] _cell_length_b [6.6218] _cell_length_c [4.3034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cr2TcB] _chemical_formula_sum '[Cr8 Tc4 B4]' _cell_volume [188.6944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.1560 0.7500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006032303
Tb8Ho6Al
data_[Tb8Ho6Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.3306] _cell_length_b [9.3306] _cell_length_c [6.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tb8Ho6Al] _chemical_formula_sum '[Tb8 Ho6 Al1]' _cell_volume [469.8693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0420 0.7796 0.1957 1 Tb Tb1 2 0.3333 0.6667 0.1897 1 Ho Ho2 6 0.0944 0.6393 0.6864 1 Al Al3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001432556
CaLaIn2O
data_[Ca1La1In2O1] 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 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5872] _cell_length_b [5.5872] _cell_length_c [6.0747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLaIn2O] _chemical_formula_sum '[Ca1 La1 In2 O1]' _cell_volume [189.6349] _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 La La1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001213663
Pm2MgAl
data_[Pm2Mg1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2930] _cell_length_b [5.2930] _cell_length_c [3.8321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2MgAl] _chemical_formula_sum '[Pm2 Mg1 Al1]' _cell_volume [107.3618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004756487
CoNi(PtRh)2
data_[Co2Ni2Pt4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.3198] _cell_length_b [7.3517] _cell_length_c [4.4797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [CoNi(PtRh)2] _chemical_formula_sum '[Co2 Ni2 Pt4 Rh4]' _cell_volume [175.1966] _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 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.1340 0.3396 0.5000 1 Rh Rh3 4 0.1361 0.1544 0.0000 1 ]
ALEX_PBE
agm001478917
La2ScSeS
data_[La2Sc1Se1S1] 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 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6965] _cell_length_b [5.6965] _cell_length_c [4.6369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2ScSeS] _chemical_formula_sum '[La2 Sc1 Se1 S1]' _cell_volume [150.4673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001689703
TaSbPCl2
data_[Ta1Sb1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7403] _cell_length_b [4.7403] _cell_length_c [5.1785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaSbPCl2] _chemical_formula_sum '[Ta1 Sb1 P1 Cl2]' _cell_volume [116.3639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-738615
HgH3CSO3
data_[Hg8H24C8S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.7286] _cell_length_b [8.9298] _cell_length_c [9.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgH3CSO3] _chemical_formula_sum '[Hg8 H24 C8 S8 O24]' _cell_volume [978.8868] _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 [ Hg Hg0 8 0.1040 0.6682 0.3156 1 H H1 8 0.0449 0.1852 0.1445 1 H H2 8 0.1303 0.1415 0.3832 1 H H3 8 0.1666 0.2936 0.2944 1 C C4 8 0.1285 0.1829 0.2667 1 S S5 8 0.2067 0.0552 0.2309 1 O O6 8 0.1421 0.9182 0.1552 1 O O7 8 0.1849 0.4630 0.6006 1 O O8 8 0.2204 0.1316 0.0924 1 ]
ALEX_PBE
agm002786253
TaVTe2
data_[Ta3V3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2978] _cell_length_b [3.2978] _cell_length_c [27.7450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaVTe2] _chemical_formula_sum '[Ta3 V3 Te6]' _cell_volume [261.3080] _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 [ Ta Ta0 3 0.0000 0.0000 0.0000 1 V V1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.1002 1 ]
ALEX_PBE
agm003498948
RbIn2F6
data_[Rb1In2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.0061] _cell_length_b [6.0061] _cell_length_c [5.8611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [RbIn2F6] _chemical_formula_sum '[Rb1 In2 F6]' _cell_volume [183.1059] _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 In In1 2 0.3333 0.6667 0.5000 1 F F2 6 0.0000 0.3830 0.6995 1 ]
ALEX_PBE
agm001543299
BaScMoH2
data_[Ba1Sc1Mo1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3647] _cell_length_b [4.3647] _cell_length_c [4.8301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaScMoH2] _chemical_formula_sum '[Ba1 Sc1 Mo1 H2]' _cell_volume [92.0157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004647281
Pr6Ni2HgI3
data_[Pr12Ni4Hg2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4441] _cell_length_b [12.7964] _cell_length_c [8.4330] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Ni2HgI3] _chemical_formula_sum '[Pr12 Ni4 Hg2 I6]' _cell_volume [767.5064] _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 8 0.2496 0.1831 0.1967 1 Pr Pr1 4 0.1979 0.5000 0.1918 1 Ni Ni2 4 0.0000 0.3319 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1586 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004809096
PmNd(HoIn2)2
data_[Pm3Nd3Ho6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3767] _cell_length_b [5.3767] _cell_length_c [26.3943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmNd(HoIn2)2] _chemical_formula_sum '[Pm3 Nd3 Ho6 In12]' _cell_volume [660.8026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Ho Ho2 6 0.0000 0.0000 0.2500 1 In In3 6 0.0000 0.0000 0.1254 1 In In4 6 0.0000 0.0000 0.3753 1 ]
OQMD
1068115
GdPaNO
data_[Gd2Pa2N2O2] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.1101] _cell_length_b [3.9352] _cell_length_c [7.1651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [GdPaNO] _chemical_formula_sum '[Gd2 Pa2 N2 O2]' _cell_volume [144.0832] _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 2 0.2500 0.0000 0.1612 1 Pa Pa1 2 0.2500 0.5000 0.6553 1 N N2 2 0.2500 0.0000 0.8366 1 O O3 2 0.2500 0.5000 0.3195 1 ]
ALEX_PBE
agm001077587
Ga(SnPd2)2
data_[Ga2Sn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6222] _cell_length_b [4.6222] _cell_length_c [13.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ga(SnPd2)2] _chemical_formula_sum '[Ga2 Sn4 Pd8]' _cell_volume [291.3591] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3700 1 Pd Pd2 4 0.0000 0.0000 0.1785 1 Pd Pd3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003558899
KCd4Au3
data_[K1Cd4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7028] _cell_length_b [4.7028] _cell_length_c [9.2350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCd4Au3] _chemical_formula_sum '[K1 Cd4 Au3]' _cell_volume [204.2421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.5000 0.1746 1 Au Au2 2 0.5000 0.5000 0.3515 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004570435
CoB2(PbO3)2
data_[Co3B6Pb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2699] _cell_length_b [5.2699] _cell_length_c [16.6356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoB2(PbO3)2] _chemical_formula_sum '[Co3 B6 Pb6 O18]' _cell_volume [400.1029] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1 B B1 6 0.0000 0.0000 0.4122 1 Pb Pb2 6 0.0000 0.0000 0.2177 1 O O3 18 0.0285 0.5143 0.2534 1 ]
ALEX_PBE
agm003520934
Sr(Al4Ni)2
data_[Sr1Al8Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5799] _cell_length_b [5.5799] _cell_length_c [8.5617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr(Al4Ni)2] _chemical_formula_sum '[Sr1 Al8 Ni2]' _cell_volume [266.5678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Al Al1 8 0.2508 0.2508 0.1642 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-637836
NaLa3
data_[Na1La3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4138] _cell_length_b [5.4138] _cell_length_c [4.6543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLa3] _chemical_formula_sum '[Na1 La3]' _cell_volume [136.4120] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 La La2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002612099
CsTi3Cu
data_[Cs1Ti3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8916] _cell_length_b [4.8916] _cell_length_c [4.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsTi3Cu] _chemical_formula_sum '[Cs1 Ti3 Cu1]' _cell_volume [117.0470] _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 Ti Ti1 3 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003731956
NaThHg3
data_[Na2Th2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3047] _cell_length_b [7.3047] _cell_length_c [5.5920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaThHg3] _chemical_formula_sum '[Na2 Th2 Hg6]' _cell_volume [258.4025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Th Th1 2 0.3333 0.6667 0.2500 1 Hg Hg2 6 0.1962 0.3923 0.7500 1 ]
ALEX_PBE
agm003583736
TbPr3Er7
data_[Tb1Pr3Er7] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.0491] _cell_length_b [7.0491] _cell_length_c [8.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TbPr3Er7] _chemical_formula_sum '[Tb1 Pr3 Er7]' _cell_volume [373.9154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.3333 0.6667 0.5568 1 Pr Pr1 3 0.1666 0.3331 0.2164 1 Er Er2 3 0.0012 0.5006 0.8779 1 Er Er3 3 0.3320 0.1660 0.5563 1 Er Er4 1 0.0000 0.0000 0.8765 1 ]
OQMD
1514738
NaP5Rh3
data_[Na1P5Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3654] _cell_length_b [5.3654] _cell_length_c [7.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NaP5Rh3] _chemical_formula_sum '[Na1 P5 Rh3]' _cell_volume [179.4743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 P P1 4 0.3333 0.6667 0.2443 1 P P2 1 0.0000 0.0000 0.5000 1 Rh Rh3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001721126
AlAgIN2
data_[Al1Ag1I1N2] 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 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8344] _cell_length_b [3.8344] _cell_length_c [6.8666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlAgIN2] _chemical_formula_sum '[Al1 Ag1 I1 N2]' _cell_volume [100.9559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002366483
YbAl2Bi2O7
data_[Yb3Al6Bi6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.3911] _cell_length_b [5.3911] _cell_length_c [22.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [YbAl2Bi2O7] _chemical_formula_sum '[Yb3 Al6 Bi6 O21]' _cell_volume [572.2674] _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 [ Yb Yb0 3 0.0000 0.0000 0.5000 1 Al Al1 6 0.0000 0.0000 0.0777 1 Bi Bi2 6 0.0000 0.0000 0.2803 1 O O3 18 0.0098 0.3195 0.8986 1 O O4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006087933
Pu(TaTe2)4
data_[Pu3Ta12Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6017] _cell_length_b [7.6017] _cell_length_c [22.8539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu(TaTe2)4] _chemical_formula_sum '[Pu3 Ta12 Te24]' _cell_volume [1143.7029] _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 [ Pu Pu0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 9 0.0000 0.5000 0.0000 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 Te Te3 18 0.0101 0.5051 0.7443 1 Te Te4 6 0.0000 0.0000 0.2554 1 ]
ALEX_PBE
agm006005013
Nb2Cl8F
data_[Nb4Cl16F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4911] _cell_length_b [9.3057] _cell_length_c [6.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb2Cl8F] _chemical_formula_sum '[Nb4 Cl16 F2]' _cell_volume [855.2703] _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 [ Nb Nb0 4 0.1483 0.0000 0.1467 1 Cl Cl1 8 0.1057 0.2111 0.2844 1 Cl Cl2 4 0.1886 0.5000 0.6988 1 Cl Cl3 4 0.1927 0.0000 0.8367 1 F F4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005982225
InHg7Pb3
data_[In4Hg28Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4095] _cell_length_b [29.5412] _cell_length_c [12.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InHg7Pb3] _chemical_formula_sum '[In4 Hg28 Pb12]' _cell_volume [1280.2566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.4211 0.7500 1 Hg Hg1 8 0.0000 0.0073 0.1235 1 Hg Hg2 8 0.0000 0.1470 0.1086 1 Hg Hg3 8 0.0000 0.2073 0.5780 1 Hg Hg4 4 0.0000 0.1253 0.7500 1 Pb Pb5 8 0.0000 0.4174 0.0521 1 Pb Pb6 4 0.0000 0.2802 0.7500 1 ]
OQMD
495884
Dy2AgW
data_[Dy8Ag4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0578] _cell_length_b [7.0578] _cell_length_c [7.0578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2AgW] _chemical_formula_sum '[Dy8 Ag4 W4]' _cell_volume [351.5661] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001032344
PaTaS
data_[Pa4Ta4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3682] _cell_length_b [11.9977] _cell_length_c [5.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaTaS] _chemical_formula_sum '[Pa4 Ta4 S4]' _cell_volume [229.2847] _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 Ta Ta1 4 0.0000 0.2902 0.2500 1 S S2 4 0.0000 0.3566 0.7500 1 ]
ALEX_PBE
agm003291636
Cd3Au8
data_[Cd9Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.4436] _cell_length_b [9.4436] _cell_length_c [9.6234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cd3Au8] _chemical_formula_sum '[Cd9 Au24]' _cell_volume [743.2452] _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 [ Cd Cd0 9 0.0000 0.5000 0.0000 1 Au Au1 18 0.0375 0.8377 0.8872 1 Au Au2 6 0.0000 0.0000 0.3601 1 ]
ALEX_PBE
agm003959810
SrZnAg2
data_[Sr1Zn1Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6189] _cell_length_b [3.6189] _cell_length_c [6.9820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrZnAg2] _chemical_formula_sum '[Sr1 Zn1 Ag2]' _cell_volume [91.4390] _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 0.5015 1 Zn Zn1 1 0.5000 0.5000 0.8109 1 Ag Ag2 1 0.0000 0.0000 0.9888 1 Ag Ag3 1 0.5000 0.5000 0.1988 1 ]
ALEX_PBE
agm004544838
La2Si2Tc2N
data_[La4Si4Tc4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4640] _cell_length_b [4.1350] _cell_length_c [7.2254] _cell_angle_alpha [90.0000] _cell_angle_beta [128.4971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Si2Tc2N] _chemical_formula_sum '[La4 Si4 Tc4 N2]' _cell_volume [268.0625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0619 0.5000 0.2994 1 Si Si1 4 0.1675 0.0000 0.7245 1 Tc Tc2 4 0.1977 0.0000 0.0914 1 N N3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005865677
AcLa2Er7
data_[Ac1La2Er7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2308] _cell_length_b [7.2188] _cell_length_c [8.0408] _cell_angle_alpha [77.5584] _cell_angle_beta [75.1975] _cell_angle_gamma [73.2767] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AcLa2Er7] _chemical_formula_sum '[Ac1 La2 Er7]' _cell_volume [330.9143] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2014 0.3023 0.5970 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Er Er2 2 0.2005 0.7990 0.5987 1 Er Er3 2 0.3989 0.1028 0.1995 1 Er Er4 2 0.4036 0.5978 0.1986 1 Er Er5 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005983118
La3CdRh8
data_[La9Cd3Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3952] _cell_length_b [5.3952] _cell_length_c [26.6177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La3CdRh8] _chemical_formula_sum '[La9 Cd3 Rh24]' _cell_volume [671.0022] _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 0.0037 1 La La1 3 0.0000 0.0000 0.4965 1 La La2 3 0.0000 0.0000 0.6245 1 Cd Cd3 3 0.0000 0.0000 0.1265 1 Rh Rh4 9 0.1668 0.3337 0.3969 1 Rh Rh5 9 0.1669 0.3339 0.8946 1 Rh Rh6 3 0.0000 0.0000 0.3123 1 Rh Rh7 3 0.0000 0.0000 0.8122 1 ]
ALEX_PBE
agm004794356
La4CdAg2Hg
data_[La12Cd3Ag6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 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 [5.4792] _cell_length_b [5.4792] _cell_length_c [26.8918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4CdAg2Hg] _chemical_formula_sum '[La12 Cd3 Ag6 Hg3]' _cell_volume [699.1715] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1263 1 La La1 6 0.0000 0.0000 0.3765 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Ag Ag3 6 0.0000 0.0000 0.2536 1 Hg Hg4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm001518204
CaSiGeRh2
data_[Ca1Si1Ge1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4940] _cell_length_b [4.4940] _cell_length_c [5.2164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSiGeRh2] _chemical_formula_sum '[Ca1 Si1 Ge1 Rh2]' _cell_volume [105.3493] _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 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005877662
Ti(ZnI4)2
data_[Ti2Zn4I16] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9018] _cell_length_b [10.0633] _cell_length_c [7.1717] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9340] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti(ZnI4)2] _chemical_formula_sum '[Ti2 Zn4 I16]' _cell_volume [1001.9832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2099 0.0000 0.1680 1 I I2 8 0.0821 0.1955 0.2330 1 I I3 4 0.1230 0.5000 0.6921 1 I I4 4 0.1662 0.0000 0.7953 1 ]
ALEX_PBE
agm002380813
Tb4BiS3
data_[Tb8Bi2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8053] _cell_length_b [5.8053] _cell_length_c [11.5318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb4BiS3] _chemical_formula_sum '[Tb8 Bi2 S6]' _cell_volume [388.6455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.2664 1 Tb Tb1 4 0.0000 0.5000 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.5000 0.2500 1 S S4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005619029
Pd3(Pb2Au)2
data_[Pd6Pb8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8476] _cell_length_b [3.5947] _cell_length_c [7.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6015] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pd3(Pb2Au)2] _chemical_formula_sum '[Pd6 Pb8 Au4]' _cell_volume [406.9327] _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 [ Pd Pd0 4 0.0823 0.0000 0.6689 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0589 0.5000 0.3349 1 Pb Pb3 4 0.2410 0.5000 0.7414 1 Au Au4 4 0.1331 0.5000 0.9968 1 ]
ALEX_PBE
agm003333120
Tb4Tm3Sc2
data_[Tb16Tm12Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [9.4114] _cell_length_b [16.5163] _cell_length_c [6.8595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [Tb4Tm3Sc2] _chemical_formula_sum '[Tb16 Tm12 Sc8]' _cell_volume [1066.2498] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1673 0.4826 0.5000 1 Tb Tb1 8 0.1808 0.8406 0.5000 1 Tm Tm2 8 0.0000 0.3271 0.2500 1 Tm Tm3 4 0.0000 0.0000 0.2500 1 Sc Sc4 8 0.1523 0.1757 0.5000 1 ]
ALEX_SCAN
agm003157870
Ni2Mo
data_[Ni4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.5820] _cell_length_b [2.5820] _cell_length_c [10.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ni2Mo] _chemical_formula_sum '[Ni4 Mo2]' _cell_volume [71.4183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.3272 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
OQMD
1101582
KAuSO
data_[K2Au2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.5397] _cell_length_b [6.3847] _cell_length_c [6.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [KAuSO] _chemical_formula_sum '[K2 Au2 S2 O2]' _cell_volume [188.5280] _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 0.5000 0.3441 0.1172 1 Au Au1 2 0.0000 0.0439 0.5286 1 S S2 2 0.5000 0.1552 0.5944 1 O O3 2 0.0000 0.1890 0.2509 1 ]
ALEX_PBE
agm005680148
PrCoAg
data_[Pr4Co4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9280] _cell_length_b [16.7879] _cell_length_c [3.8954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrCoAg] _chemical_formula_sum '[Pr4 Co4 Ag4]' _cell_volume [256.8782] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1016 0.7500 1 Co Co1 4 0.0000 0.4666 0.7500 1 Ag Ag2 4 0.0000 0.2931 0.7500 1 ]
ALEX_PBE
agm001954279
Tm2AsC
data_[Tm6As3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3234] _cell_length_b [4.3234] _cell_length_c [21.6020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2AsC] _chemical_formula_sum '[Tm6 As3 C3]' _cell_volume [349.6811] _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 [ Tm Tm0 6 0.0000 0.0000 0.1001 1 As As1 3 -0.0000 -0.0000 0.5000 1 C C2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005020823
CsIn2GaSn
data_[Cs2In4Ga2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.0917] _cell_length_b [5.0917] _cell_length_c [12.3836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CsIn2GaSn] _chemical_formula_sum '[Cs2 In4 Ga2 Sn2]' _cell_volume [321.0430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3780 1 Ga Ga2 2 0.0000 0.5000 0.2500 1 Sn Sn3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001734756
YMnSeN2
data_[Y1Mn1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8149] _cell_length_b [3.8149] _cell_length_c [4.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YMnSeN2] _chemical_formula_sum '[Y1 Mn1 Se1 N2]' _cell_volume [71.8157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002879416
RbMoAu2
data_[Rb4Mo4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.4798] _cell_length_b [5.4798] _cell_length_c [18.9730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbMoAu2] _chemical_formula_sum '[Rb4 Mo4 Au8]' _cell_volume [569.7216] _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 Mo Mo1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm003198994
AlAu2
data_[Al4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3040] _cell_length_b [9.0780] _cell_length_c [7.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [AlAu2] _chemical_formula_sum '[Al4 Au8]' _cell_volume [211.4343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.1390 0.0879 1 Au Au1 4 0.0000 0.1539 0.4633 1 Au Au2 4 0.0000 0.4330 0.2821 1 ]
ALEX_PBE
agm002718997
Cs2ScO
data_[Cs8Sc4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2412] _cell_length_b [8.2412] _cell_length_c [8.2412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2ScO] _chemical_formula_sum '[Cs8 Sc4 O4]' _cell_volume [559.7301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004918919
CaAc4PrSe8
data_[Ca3Ac12Pr3Se24] 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 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.0927] _cell_length_b [9.0927] _cell_length_c [21.7995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaAc4PrSe8] _chemical_formula_sum '[Ca3 Ac12 Pr3 Se24]' _cell_volume [1560.8501] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.3762 1 Ac Ac1 9 0.1693 0.3387 0.8328 1 Ac Ac2 3 0.0000 0.0000 0.6227 1 Pr Pr3 3 0.0000 0.0000 0.0025 1 Se Se4 9 0.0187 0.5093 0.7492 1 Se Se5 9 0.1814 0.3628 0.5830 1 Se Se6 3 0.0000 0.0000 0.2451 1 Se Se7 3 0.0000 0.0000 0.7585 1 ]