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alldb_clean

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8.78k
ALEX_PBE
agm004768702
Rb2PPtS4
data_[Rb16P8Pt8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.5334] _cell_length_b [13.5332] _cell_length_c [21.7682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2PPtS4] _chemical_formula_sum '[Rb16 P8 Pt8 S32]' _cell_volume [1924.7042] _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 [ Rb Rb0 16 0.0000 0.0000 0.1692 1 P P1 8 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.0000 0.0000 0.0000 1 S S3 32 0.0364 0.1549 0.7104 1 ]
OQMD
1060825
ZnCdNO
data_[Zn2Cd2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.2400] _cell_length_b [6.0878] _cell_length_c [5.6487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [ZnCdNO] _chemical_formula_sum '[Zn2 Cd2 N2 O2]' _cell_volume [111.4181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.1516 0.5031 1 Cd Cd1 2 0.5000 0.3313 0.0035 1 N N2 2 0.0000 0.1372 0.8497 1 O O3 2 0.5000 0.3196 0.3977 1 ]
ALEX_PBE
agm003357366
Pm3(Ho4Tm)2
data_[Pm6Ho16Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6913] _cell_length_b [19.8744] _cell_length_c [5.6190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3(Ho4Tm)2] _chemical_formula_sum '[Pm6 Ho16 Tm4]' _cell_volume [858.9288] _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 0.2085 0.5000 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Ho Ho2 8 0.2089 0.3903 0.5000 1 Ho Ho3 4 0.0000 0.1353 0.0000 1 Ho Ho4 4 0.0000 0.3277 0.0000 1 Tm Tm5 4 0.0000 0.2411 0.5000 1 ]
MP
mp-1080087
CsYbS2
data_[Cs2Yb2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2465] _cell_length_b [4.2465] _cell_length_c [15.7190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsYbS2] _chemical_formula_sum '[Cs2 Yb2 S4]' _cell_volume [245.4786] _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 0.3333 0.6667 0.2500 1 Yb Yb1 2 0.0000 0.0000 0.0000 1 S S2 4 0.3333 0.6667 0.9097 1 ]
ALEX_PBE
agm002411260
Bi3BCl
data_[Bi3B1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1255] _cell_length_b [5.1255] _cell_length_c [5.1255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Bi3BCl] _chemical_formula_sum '[Bi3 B1 Cl1]' _cell_volume [134.6528] _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 [ Bi Bi0 3 0.0000 0.0000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003728790
PrHoPt3
data_[Pr4Ho4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8919] _cell_length_b [27.0044] _cell_length_c [4.2832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrHoPt3] _chemical_formula_sum '[Pr4 Ho4 Pt12]' _cell_volume [450.1522] _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 0.0746 0.7500 1 Ho Ho1 4 0.0000 0.2071 0.2500 1 Pt Pt2 4 0.0000 0.3125 0.2500 1 Pt Pt3 4 0.0000 0.3745 0.7500 1 Pt Pt4 4 0.0000 0.4715 0.7500 1 ]
ALEX_PBE
agm001299411
TmLuNiPt
data_[Tm4Lu4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7703] _cell_length_b [6.7703] _cell_length_c [6.7703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmLuNiPt] _chemical_formula_sum '[Tm4 Lu4 Ni4 Pt4]' _cell_volume [310.3328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002906225
ZrAgHg2
data_[Zr4Ag4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7832] _cell_length_b [7.7832] _cell_length_c [6.0985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrAgHg2] _chemical_formula_sum '[Zr4 Ag4 Hg8]' _cell_volume [369.4372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2398 0.2500 0.6250 1 ]
ALEX_PBE
agm001058157
HoCrMo
data_[Ho8Cr8Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.4706] _cell_length_b [8.2106] _cell_length_c [9.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [HoCrMo] _chemical_formula_sum '[Ho8 Cr8 Mo8]' _cell_volume [441.7863] _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 [ Ho Ho0 8 0.0000 0.1767 0.5000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Mo Mo2 8 0.0000 0.0000 0.1758 1 ]
QE_TB
JQE-53437
HfAlIr
data_[Hf1Al1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [2.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HfAlIr] _chemical_formula_sum '[Hf1 Al1 Ir1]' _cell_volume [35.7242] _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 [ Hf Hf0 1 0.6667 0.3333 0.5000 1 Al Al1 1 0.3333 0.6667 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001388425
ScPaPdRh
data_[Sc4Pa4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7978] _cell_length_b [6.7978] _cell_length_c [6.7978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaPdRh] _chemical_formula_sum '[Sc4 Pa4 Pd4 Rh4]' _cell_volume [314.1256] _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 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1075794
NdAsPO
data_[Nd2As2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5969] _cell_length_b [4.5969] _cell_length_c [6.7895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdAsPO] _chemical_formula_sum '[Nd2 As2 P2 O2]' _cell_volume [143.4735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.8760 1 As As1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.3723 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004736120
Na4Pa3MnN8
data_[Na12Pa9Mn3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8561] _cell_length_b [6.8561] _cell_length_c [17.1246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Pa3MnN8] _chemical_formula_sum '[Na12 Pa9 Mn3 N24]' _cell_volume [697.1273] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1 Na Na1 3 -0.0000 -0.0000 0.0000 1 Pa Pa2 9 0.0000 0.5000 0.5000 1 Mn Mn3 3 0.0000 0.0000 0.5000 1 N N4 18 0.0149 0.5074 0.2284 1 N N5 6 0.0000 0.0000 0.2309 1 ]
OQMD
1360846
Hg2S
data_[Hg8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1592] _cell_length_b [5.1592] _cell_length_c [11.2276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hg2S] _chemical_formula_sum '[Hg8 S4]' _cell_volume [298.8515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 8 0.1481 0.2500 0.1250 1 S S1 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002453174
Cd3CoAs
data_[Cd3Co1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9249] _cell_length_b [4.9249] _cell_length_c [4.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cd3CoAs] _chemical_formula_sum '[Cd3 Co1 As1]' _cell_volume [119.4522] _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 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003728428
CrInBr3
data_[Cr8In8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.1403] _cell_length_b [11.5652] _cell_length_c [10.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6557] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CrInBr3] _chemical_formula_sum '[Cr8 In8 Br24]' _cell_volume [1424.3620] _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 [ Cr Cr0 8 0.2140 0.1832 0.0180 1 In In1 4 0.0000 0.0462 0.2500 1 In In2 4 0.0000 0.4253 0.2500 1 Br Br3 8 0.0200 0.1949 0.9702 1 Br Br4 8 0.1730 0.4854 0.9963 1 Br Br5 8 0.2103 0.2247 0.2503 1 ]
ALEX_PBE
agm003632666
RbVSe2
data_[Rb2V2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0804] _cell_length_b [4.0804] _cell_length_c [14.0349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbVSe2] _chemical_formula_sum '[Rb2 V2 Se4]' _cell_volume [233.6800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7500 1 V V1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.5000 0.0944 1 ]
ALEX_PBE
agm003386749
Ni2RuRh2
data_[Ni2Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.6667] _cell_length_b [2.6667] _cell_length_c [10.6129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ni2RuRh2] _chemical_formula_sum '[Ni2 Ru1 Rh2]' _cell_volume [65.3622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3333 0.6667 0.9079 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.2925 1 ]
JARVIS-DFT
JVASP-134234
ZrBiO2
data_[Zr3Bi3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7948] _cell_length_b [3.7948] _cell_length_c [18.4667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrBiO2] _chemical_formula_sum '[Zr3 Bi3 O6]' _cell_volume [230.3003] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.3899 1 ]
OQMD
843057
MgPaAl
data_[Mg4Pa4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6720] _cell_length_b [6.6720] _cell_length_c [6.6720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgPaAl] _chemical_formula_sum '[Mg4 Pa4 Al4]' _cell_volume [297.0074] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004905940
Ho2ErOsO8
data_[Ho4Er2Os2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.0573] _cell_length_b [7.1254] _cell_length_c [6.7236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2ErOsO8] _chemical_formula_sum '[Ho4 Er2 Os2 O16]' _cell_volume [338.1058] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.5000 0.2460 1 Er Er1 2 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.1833 0.2882 1 O O4 4 0.1935 0.5000 0.0000 1 O O5 4 0.2341 0.5000 0.5000 1 ]
ALEX_PBE
agm001515720
BaLa2SiMo
data_[Ba1La2Si1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8197] _cell_length_b [5.8197] _cell_length_c [4.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLa2SiMo] _chemical_formula_sum '[Ba1 La2 Si1 Mo1]' _cell_volume [167.4245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001441928
MnIr2PtAu
data_[Mn1Ir2Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4234] _cell_length_b [4.4234] _cell_length_c [4.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnIr2PtAu] _chemical_formula_sum '[Mn1 Ir2 Pt1 Au1]' _cell_volume [90.7369] _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 0.0000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-814145
Ti3N
data_[Ti6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9818] _cell_length_b [10.2674] _cell_length_c [2.5336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ti3N] _chemical_formula_sum '[Ti6 N2]' _cell_volume [103.5800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.3227 0.7053 1 Ti Ti1 2 0.0000 0.0000 0.9966 1 N N2 2 0.0000 0.5000 0.5532 1 ]
ALEX_PBE
agm004108504
TeMoPt2
data_[Te1Mo1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.5616] _cell_length_b [3.1687] _cell_length_c [4.9666] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TeMoPt2] _chemical_formula_sum '[Te1 Mo1 Pt2]' _cell_volume [69.2950] _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 [ Te Te0 1 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.0000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
OQMD
416377
Hf2SnSb
data_[Hf8Sn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0777] _cell_length_b [7.0777] _cell_length_c [7.0777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2SnSb] _chemical_formula_sum '[Hf8 Sn4 Sb4]' _cell_volume [354.5558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004675299
Cs3KHg2Br9
data_[Cs3K1Hg2Br9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.9166] _cell_length_b [7.9166] _cell_length_c [11.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3KHg2Br9] _chemical_formula_sum '[Cs3 K1 Hg2 Br9]' _cell_volume [604.4513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7284 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 K K2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.3333 0.6667 0.1617 1 Br Br4 6 0.1634 0.3267 0.2894 1 Br Br5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002897273
Ti2CuW
data_[Ti8Cu4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9527] _cell_length_b [6.9527] _cell_length_c [5.3260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2CuW] _chemical_formula_sum '[Ti8 Cu4 W4]' _cell_volume [257.4585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2358 0.2500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005128954
SmDy2Pa
data_[Sm3Dy6Pa3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4427] _cell_length_b [3.4427] _cell_length_c [34.7485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SmDy2Pa] _chemical_formula_sum '[Sm3 Dy6 Pa3]' _cell_volume [356.6699] _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 [ Sm Sm0 3 0.0000 0.0000 0.6665 1 Dy Dy1 3 0.0000 0.0000 0.0866 1 Dy Dy2 3 0.0000 0.0000 0.2465 1 Pa Pa3 3 0.0000 0.0000 0.5003 1 ]
ALEX_PBE
agm001480964
Rb2NaCdSi
data_[Rb2Na1Cd1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8268] _cell_length_b [6.8268] _cell_length_c [5.6988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2NaCdSi] _chemical_formula_sum '[Rb2 Na1 Cd1 Si1]' _cell_volume [265.5941] _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 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006007096
Tb6PmTm8
data_[Tb6Pm1Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.3753] _cell_length_b [9.3753] _cell_length_c [6.4282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tb6PmTm8] _chemical_formula_sum '[Tb6 Pm1 Tm8]' _cell_volume [489.3189] _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 0.0985 0.4170 0.5880 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Tm Tm2 6 0.0242 0.6863 0.9072 1 Tm Tm3 2 0.3333 0.6667 0.1574 1 ]
MP
mp-760156
LiMnOF2
data_[Li8Mn8O8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3805] _cell_length_b [8.6829] _cell_length_c [10.1883] _cell_angle_alpha [89.6523] _cell_angle_beta [83.2237] _cell_angle_gamma [88.2842] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMnOF2] _chemical_formula_sum '[Li8 Mn8 O8 F16]' _cell_volume [472.4391] _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 [ Li Li0 1 0.1866 0.0920 0.7012 1 Li Li1 1 0.2143 0.6126 0.2067 1 Li Li2 1 0.2898 0.0886 0.2867 1 Li Li3 1 0.3220 0.5901 0.8162 1 Li Li4 1 0.6749 0.3980 0.2149 1 Li Li5 1 0.6988 0.9100 0.6871 1 Li Li6 1 0.7802 0.9061 0.2953 1 Li Li7 1 0.8202 0.4088 0.8027 1 Mn Mn8 1 0.1060 0.3591 0.0538 1 Mn Mn9 1 0.2507 0.9101 0.0097 1 Mn Mn10 1 0.2647 0.7753 0.4883 1 Mn Mn11 1 0.2695 0.4172 0.4942 1 Mn Mn12 1 0.7306 0.0830 0.0063 1 Mn Mn13 1 0.7528 0.7159 0.0189 1 Mn Mn14 1 0.7528 0.2090 0.4856 1 Mn Mn15 1 0.7595 0.5945 0.4877 1 O O16 1 0.1467 0.5925 0.4055 1 O O17 1 0.4024 0.0771 0.0878 1 O O18 1 0.4213 0.7568 0.0943 1 O O19 1 0.5894 0.7431 0.4000 1 O O20 1 0.6089 0.4222 0.4117 1 O O21 1 0.8596 0.2172 0.1171 1 O O22 1 0.8620 0.9035 0.0956 1 O O23 1 0.9195 0.5374 0.1138 1 F F24 1 0.0836 0.0646 0.8947 1 F F25 1 0.1002 0.9201 0.3578 1 F F26 1 0.1040 0.2581 0.3780 1 F F27 1 0.1056 0.7479 0.9004 1 F F28 1 0.1448 0.4092 0.8586 1 F F29 1 0.3748 0.9173 0.6190 1 F F30 1 0.3782 0.2506 0.6047 1 F F31 1 0.3848 0.4276 0.1400 1 F F32 1 0.4114 0.5890 0.6297 1 F F33 1 0.5913 0.0774 0.3586 1 F F34 1 0.6211 0.9268 0.8769 1 F F35 1 0.6459 0.5878 0.8773 1 F F36 1 0.6534 0.2410 0.8891 1 F F37 1 0.8797 0.0828 0.6325 1 F F38 1 0.9178 0.7550 0.5972 1 F F39 1 0.9203 0.4249 0.6045 1 ]
ALEX_PBE
agm005210532
CaScCdHg
data_[Ca1Sc1Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6546] _cell_length_b [3.6546] _cell_length_c [7.3536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaScCdHg] _chemical_formula_sum '[Ca1 Sc1 Cd1 Hg1]' _cell_volume [98.2136] _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 0.8611 1 Sc Sc1 1 0.0000 0.0000 0.3522 1 Cd Cd2 1 0.5000 0.5000 0.5791 1 Hg Hg3 1 0.5000 0.5000 0.1355 1 ]
ALEX_PBE
agm005613604
Li2(AuCl2)3
data_[Li12Au18Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.5194] _cell_length_b [6.5194] _cell_length_c [43.8852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Li2(AuCl2)3] _chemical_formula_sum '[Li12 Au18 Cl36]' _cell_volume [1615.3158] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 12 0.0000 0.0000 0.1651 1 Au Au1 18 0.0000 0.2775 0.7500 1 Cl Cl2 36 0.0009 0.6791 0.1974 1 ]
ALEX_SCAN
agm002209110
ZrInCuTe3
data_[Zr2In2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0145] _cell_length_b [3.9740] _cell_length_c [9.6352] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrInCuTe3] _chemical_formula_sum '[Zr2 In2 Cu2 Te6]' _cell_volume [325.2066] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.1955 0.7500 0.6729 1 In In1 2 0.2822 0.2500 0.2574 1 Cu Cu2 2 0.4180 0.2500 0.9046 1 Te Te3 2 0.0481 0.7500 0.3477 1 Te Te4 2 0.2707 0.7500 0.9802 1 Te Te5 2 0.4079 0.2500 0.6315 1 ]
ALEX_PBE
agm005586672
Cu3(Pt3Rh)2
data_[Cu3Pt6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6916] _cell_length_b [5.4140] _cell_length_c [7.1506] _cell_angle_alpha [77.8427] _cell_angle_beta [71.8086] _cell_angle_gamma [89.1169] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cu3(Pt3Rh)2] _chemical_formula_sum '[Cu3 Pt6 Rh2]' _cell_volume [168.4324] _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 [ Cu Cu0 2 0.3302 0.8261 0.6713 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.1623 0.4169 0.3282 1 Rh Rh3 2 0.1646 0.9197 0.3328 1 Pt Pt4 2 0.3307 0.3205 0.6727 1 Pt Pt5 2 0.4972 0.2494 0.0052 1 ]
ALEX_PBE
agm001953739
AcGa2Hg
data_[Ac3Ga6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5882] _cell_length_b [4.5882] _cell_length_c [16.8290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcGa2Hg] _chemical_formula_sum '[Ac3 Ga6 Hg3]' _cell_volume [306.8073] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.2201 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004220209
Li2ScRe
data_[Li2Sc1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6707] _cell_length_b [4.3326] _cell_length_c [5.9538] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2ScRe] _chemical_formula_sum '[Li2 Sc1 Re1]' _cell_volume [67.5300] _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 0.1111 0.0000 0.0272 1 Li Li1 1 0.4193 0.5000 0.2535 1 Sc Sc2 1 0.5273 0.5000 0.7185 1 Re Re3 1 0.9423 0.0000 0.5009 1 ]
ALEX_PBE
agm001657484
HfMoHRu2
data_[Hf1Mo1H1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0348] _cell_length_b [4.0348] _cell_length_c [4.0474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfMoHRu2] _chemical_formula_sum '[Hf1 Mo1 H1 Ru2]' _cell_volume [65.8883] _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 [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 H H3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1356374
NaGdMnS3
data_[Na4Gd4Mn4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.1184] _cell_length_b [4.0549] _cell_length_c [11.4940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaGdMnS3] _chemical_formula_sum '[Na4 Gd4 Mn4 S12]' _cell_volume [518.2003] _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 0.1551 0.2500 0.5060 1 Gd Gd1 4 0.0208 0.2500 0.1764 1 Mn Mn2 4 0.2465 0.2500 0.7900 1 S S3 4 0.0521 0.7500 0.3439 1 S S4 4 0.1046 0.2500 0.9388 1 S S5 4 0.2190 0.7500 0.6830 1 ]
ALEX_PBE
agm005784859
Sc6IrOs2
data_[Sc12Ir2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4942] _cell_length_b [4.4942] _cell_length_c [19.1023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc6IrOs2] _chemical_formula_sum '[Sc12 Ir2 Os4]' _cell_volume [385.8201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.0000 0.5000 0.0844 1 Sc Sc1 4 0.0000 0.5000 0.2500 1 Os Os2 4 0.0000 0.0000 0.3342 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004548878
Pm2Pr(TlCd)2
data_[Pm6Pr3Tl6Cd6] 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 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0495] _cell_length_b [5.0495] _cell_length_c [27.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Pr(TlCd)2] _chemical_formula_sum '[Pm6 Pr3 Tl6 Cd6]' _cell_volume [601.5862] _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 6 0.0000 0.0000 0.1326 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.2688 1 Cd Cd3 6 0.0000 0.0000 0.4220 1 ]
ALEX_PBE
agm005607418
La3(Pr4Sm)2
data_[La6Pr16Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4233] _cell_length_b [8.3201] _cell_length_c [17.7680] _cell_angle_alpha [89.9943] _cell_angle_beta [86.6200] _cell_angle_gamma [82.5016] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La3(Pr4Sm)2] _chemical_formula_sum '[La6 Pr16 Sm4]' _cell_volume [939.7740] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3859 0.9619 0.7305 1 La La1 2 0.3871 0.4614 0.2309 1 La La2 1 0.0000 0.0000 0.0000 1 La La3 1 0.0000 0.5000 0.5000 1 Pr Pr4 2 0.0757 0.1938 0.3469 1 Pr Pr5 2 0.0760 0.6922 0.8465 1 Pr Pr6 2 0.1553 0.8836 0.1921 1 Pr Pr7 2 0.1555 0.3850 0.6924 1 Pr Pr8 2 0.2305 0.5764 0.0382 1 Pr Pr9 2 0.2315 0.0760 0.5380 1 Pr Pr10 2 0.3074 0.7676 0.3853 1 Pr Pr11 2 0.4621 0.1535 0.0764 1 Sm Sm12 2 0.3073 0.2694 0.8847 1 Sm Sm13 2 0.4617 0.6538 0.5763 1 ]
QE_TB
JQE-401425
Cs2O2
data_[Cs2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.7836] _cell_length_b [4.8016] _cell_length_c [4.6707] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cs2O2] _chemical_formula_sum '[Cs2 O2]' _cell_volume [224.3348] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.4862 0.5000 0.1316 1 O O1 2 0.4852 0.0000 0.1194 1 ]
ALEX_PBE
agm006082768
NdCd5Ag6
data_[Nd2Cd10Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8714] _cell_length_b [7.2881] _cell_length_c [13.9983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdCd5Ag6] _chemical_formula_sum '[Nd2 Cd10 Ag12]' _cell_volume [496.9883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.3248 1 Cd Cd2 4 0.0000 0.5000 0.3435 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 Ag Ag4 8 0.0000 0.2718 0.1730 1 Ag Ag5 4 0.0000 0.2221 0.5000 1 ]
ALEX_PBE
agm001393264
KCaTlPb
data_[K4Ca4Tl4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0975] _cell_length_b [8.0975] _cell_length_c [8.0975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCaTlPb] _chemical_formula_sum '[K4 Ca4 Tl4 Pb4]' _cell_volume [530.9578] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003755513
Sm4BiPb
data_[Sm16Bi4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1045] _cell_length_b [14.3827] _cell_length_c [6.4698] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9873] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm4BiPb] _chemical_formula_sum '[Sm16 Bi4 Pb4]' _cell_volume [767.9064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1036 0.1919 0.0661 1 Sm Sm1 8 0.1978 0.4134 0.3263 1 Bi Bi2 4 0.0000 0.3843 0.7500 1 Pb Pb3 4 0.0000 0.0017 0.7500 1 ]
ALEX_PBE
agm004935082
LiLa2CoO6
data_[Li4La8Co4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6505] _cell_length_b [7.6505] _cell_length_c [7.6505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiLa2CoO6] _chemical_formula_sum '[Li4 La8 Co4 O24]' _cell_volume [447.7886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 La La1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2609 1 ]
ALEX_PBE
agm001366132
TbGdErGa
data_[Tb4Gd4Er4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5265] _cell_length_b [7.5265] _cell_length_c [7.5265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdErGa] _chemical_formula_sum '[Tb4 Gd4 Er4 Ga4]' _cell_volume [426.3596] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006122764
Ho6BeSe5
data_[Ho12Be2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0523] _cell_length_b [12.1694] _cell_length_c [7.0145] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho6BeSe5] _chemical_formula_sum '[Ho12 Be2 Se10]' _cell_volume [567.4794] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2340 0.1562 0.2353 1 Ho Ho1 4 0.2317 0.0000 0.7612 1 Be Be2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.1748 0.5000 1 Se Se4 4 0.0000 0.3349 0.0000 1 Se Se5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004524162
Ac2MgCd3Ag4
data_[Ac2Mg1Cd3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5034] _cell_length_b [4.5034] _cell_length_c [12.6234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2MgCd3Ag4] _chemical_formula_sum '[Ac2 Mg1 Cd3 Ag4]' _cell_volume [256.0108] _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 0.7472 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.3645 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 Ag Ag4 2 0.0000 0.5000 0.1418 1 Ag Ag5 1 0.0000 0.0000 0.5000 1 Ag Ag6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001589307
Cu2BiWS
data_[Cu2Bi1W1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9282] _cell_length_b [4.9282] _cell_length_c [4.4266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu2BiWS] _chemical_formula_sum '[Cu2 Bi1 W1 S1]' _cell_volume [107.5064] _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 [ Cu Cu0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003941836
Mn2RuRh
data_[Mn4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7406] _cell_length_b [4.4924] _cell_length_c [8.6965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Mn2RuRh] _chemical_formula_sum '[Mn4 Ru2 Rh2]' _cell_volume [107.0721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0048 1 Mn Mn1 2 0.0000 0.5000 0.2419 1 Ru Ru2 2 0.0000 0.5000 0.7645 1 Rh Rh3 2 0.0000 0.0000 0.4888 1 ]
ALEX_PBE
agm002718219
CrAg2O
data_[Cr4Ag8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3147] _cell_length_b [6.3147] _cell_length_c [6.3147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrAg2O] _chemical_formula_sum '[Cr4 Ag8 O4]' _cell_volume [251.8015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004662242
Rb3Nb(BrF3)2
data_[Rb6Nb2Br4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8218] _cell_length_b [8.0740] _cell_length_c [5.2850] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6804] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Nb(BrF3)2] _chemical_formula_sum '[Rb6 Nb2 Br4 F12]' _cell_volume [716.3257] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Nb Nb2 2 0.0000 0.0000 0.0000 1 Br Br3 4 0.1968 0.5000 0.4931 1 F F4 8 0.0217 0.1739 0.2471 1 F F5 4 0.1128 0.0000 0.9308 1 ]
ALEX_PBE
agm002280074
UGaSiH
data_[U1Ga1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0876] _cell_length_b [4.0876] _cell_length_c [4.1162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [UGaSiH] _chemical_formula_sum '[U1 Ga1 Si1 H1]' _cell_volume [59.5611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.6667 0.3333 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.3333 0.6667 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006060780
Pd5RhSe12
data_[Pd10Rh2Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5694] _cell_length_b [11.3063] _cell_length_c [10.5581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pd5RhSe12] _chemical_formula_sum '[Pd10 Rh2 Se24]' _cell_volume [784.2141] _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 0.0000 0.1667 0.5000 1 Pd Pd1 4 0.0000 0.3336 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.1677 0.1645 0.8796 1 Se Se5 8 0.1694 0.3339 0.6227 1 Se Se6 4 0.1696 0.0000 0.6233 1 Se Se7 4 0.1724 0.5000 0.8783 1 ]
OQMD
349532
UI3
data_[U1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1623] _cell_length_b [5.1623] _cell_length_c [5.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UI3] _chemical_formula_sum '[U1 I3]' _cell_volume [137.5713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 I I1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003407510
Pr(ThGe)2
data_[Pr2Th4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9938] _cell_length_b [7.9938] _cell_length_c [4.2135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr(ThGe)2] _chemical_formula_sum '[Pr2 Th4 Ge4]' _cell_volume [269.2499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.1768 0.6768 0.5000 1 Ge Ge2 4 0.1208 0.3792 0.0000 1 ]
ALEX_PBE
agm002980716
Tc(GePt)2
data_[Tc2Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9392] _cell_length_b [6.9392] _cell_length_c [3.2524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tc(GePt)2] _chemical_formula_sum '[Tc2 Ge4 Pt4]' _cell_volume [156.6130] _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 [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.1514 0.3486 0.0000 1 Pt Pt2 4 0.1496 0.6496 0.5000 1 ]
ALEX_PBE
agm001579363
KLiCo2As
data_[K1Li1Co2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6969] _cell_length_b [4.6969] _cell_length_c [5.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiCo2As] _chemical_formula_sum '[K1 Li1 Co2 As1]' _cell_volume [123.6704] _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 0.0000 1 Li Li1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1575313
K2NaMgBr6
data_[K8Na4Mg4Br24] 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 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9394] _cell_length_b [10.9394] _cell_length_c [10.9394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2NaMgBr6] _chemical_formula_sum '[K8 Na4 Mg4 Br24]' _cell_volume [1309.1091] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2408 1 ]
ALEX_PBE
agm001846069
GdTiSn
data_[Gd2Ti2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7190] _cell_length_b [3.7190] _cell_length_c [10.3146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdTiSn] _chemical_formula_sum '[Gd2 Ti2 Sn2]' _cell_volume [142.6637] _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 0.0000 0.0000 0.6179 1 Ti Ti1 2 0.0000 0.0000 0.3035 1 Sn Sn2 2 0.0000 0.0000 0.9285 1 ]
ALEX_PBE
agm004749095
SrCd2InRh2
data_[Sr1Cd2In1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9818] _cell_length_b [4.9818] _cell_length_c [6.1838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCd2InRh2] _chemical_formula_sum '[Sr1 Cd2 In1 Rh2]' _cell_volume [153.4750] _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 Cd Cd1 2 0.5000 0.5000 0.2435 1 In In2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
OQMD
306260
SmBi
data_[Sm1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9268] _cell_length_b [3.9268] _cell_length_c [3.9268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmBi] _chemical_formula_sum '[Sm1 Bi1]' _cell_volume [60.5522] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002838296
Tc2BH
data_[Tc8B4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4700] _cell_length_b [4.4700] _cell_length_c [8.6877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tc2BH] _chemical_formula_sum '[Tc8 B4 H4]' _cell_volume [173.5885] _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 [ Tc Tc0 8 0.2056 0.2500 0.6250 1 B B1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001600589
LaMg2CrRe
data_[La1Mg2Cr1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2253] _cell_length_b [5.2253] _cell_length_c [4.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMg2CrRe] _chemical_formula_sum '[La1 Mg2 Cr1 Re1]' _cell_volume [118.0213] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Re Re3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003840468
ScNiMo2
data_[Sc1Ni1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6524] _cell_length_b [3.6524] _cell_length_c [4.5622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScNiMo2] _chemical_formula_sum '[Sc1 Ni1 Mo2]' _cell_volume [60.8609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004346330
YTaBr
data_[Y1Ta1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9135] _cell_length_b [4.9135] _cell_length_c [3.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YTaBr] _chemical_formula_sum '[Y1 Ta1 Br1]' _cell_volume [68.0469] _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 0.6667 0.3333 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004157370
CaReAu2
data_[Ca4Re4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7685] _cell_length_b [6.7685] _cell_length_c [6.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaReAu2] _chemical_formula_sum '[Ca4 Re4 Au8]' _cell_volume [310.0765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005703663
Ce3Co6Si5
data_[Ce6Co12Si10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8734] _cell_length_b [11.6071] _cell_length_c [9.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ce3Co6Si5] _chemical_formula_sum '[Ce6 Co12 Si10]' _cell_volume [432.0294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1564 0.7392 1 Ce Ce1 2 0.0000 0.5000 0.7580 1 Co Co2 4 0.0000 0.2021 0.3999 1 Co Co3 4 0.0000 0.3294 0.9889 1 Co Co4 2 0.0000 0.0000 0.0205 1 Co Co5 2 0.0000 0.0000 0.4893 1 Si Si6 4 0.0000 0.1773 0.1427 1 Si Si7 4 0.0000 0.3800 0.4981 1 Si Si8 2 0.0000 0.5000 0.1052 1 ]
ALEX_PBE
agm002453860
Hf3CoGe
data_[Hf3Co1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7371] _cell_length_b [4.7371] _cell_length_c [4.7371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf3CoGe] _chemical_formula_sum '[Hf3 Co1 Ge1]' _cell_volume [106.3040] _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 [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1090624
SmAlPO
data_[Sm2Al2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9758] _cell_length_b [4.5966] _cell_length_c [6.8938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SmAlPO] _chemical_formula_sum '[Sm2 Al2 P2 O2]' _cell_volume [125.9876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.3267 0.5913 1 Al Al1 2 0.0000 0.1689 0.9394 1 P P2 2 0.0000 0.3242 0.2839 1 O O3 2 0.5000 0.1698 0.9394 1 ]
ALEX_SCAN
agm002491653
SrMo3H
data_[Sr1Mo3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2420] _cell_length_b [4.2420] _cell_length_c [4.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrMo3H] _chemical_formula_sum '[Sr1 Mo3 H1]' _cell_volume [76.3326] _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 0.0000 1 Mo Mo1 3 0.0000 0.5000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001588423
Cd2SBrCl
data_[Cd2S1Br1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2700] _cell_length_b [5.2700] _cell_length_c [4.8944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2SBrCl] _chemical_formula_sum '[Cd2 S1 Br1 Cl1]' _cell_volume [135.9304] _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 S S1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005405631
PmIr6
data_[Pm2Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.8208] _cell_length_b [6.8208] _cell_length_c [6.8208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [PmIr6] _chemical_formula_sum '[Pm2 Ir12]' _cell_volume [317.3316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Ir Ir1 12 0.0000 0.2500 0.5000 1 ]
OQMD
483979
PaNbZn2
data_[Pa4Nb4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7146] _cell_length_b [6.7146] _cell_length_c [6.7146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaNbZn2] _chemical_formula_sum '[Pa4 Nb4 Zn8]' _cell_volume [302.7267] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005836142
Na2Zn2Ga
data_[Na4Zn4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4213] _cell_length_b [5.2104] _cell_length_c [9.6169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na2Zn2Ga] _chemical_formula_sum '[Na4 Zn4 Ga2]' _cell_volume [221.5376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.1966 1 Zn Zn1 4 0.0000 0.2427 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003997036
CoRe2Ni
data_[Co1Re2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6075] _cell_length_b [3.7882] _cell_length_c [5.2132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CoRe2Ni] _chemical_formula_sum '[Co1 Re2 Ni1]' _cell_volume [51.4959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.2466 1 Ni Ni2 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004542609
Cs2Sc2Te2As
data_[Cs4Sc4Te4As2] 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 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1478] _cell_length_b [5.1478] _cell_length_c [19.3198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Sc2Te2As] _chemical_formula_sum '[Cs4 Sc4 Te4 As2]' _cell_volume [511.9709] _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 4 0.0000 0.0000 0.1791 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 Te Te2 4 0.0000 0.0000 0.3991 1 As As3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004215030
AlCdTc
data_[Al1Cd1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5000] _cell_length_b [4.5000] _cell_length_c [2.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AlCdTc] _chemical_formula_sum '[Al1 Cd1 Tc1]' _cell_volume [49.0601] _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 0.0438 1 Cd Cd1 1 0.6667 0.3333 0.2464 1 Tc Tc2 1 0.3333 0.6667 0.7098 1 ]
ALEX_PBE
agm005853233
CsU2Cl8
data_[Cs2U4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.3770] _cell_length_b [7.4599] _cell_length_c [15.1121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [CsU2Cl8] _chemical_formula_sum '[Cs2 U4 Cl16]' _cell_volume [606.1765] _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 U U1 4 0.0000 0.0000 0.3411 1 Cl Cl2 8 0.2433 0.3440 0.7044 1 Cl Cl3 4 0.0000 0.2152 0.5000 1 Cl Cl4 4 0.0000 0.5000 0.1053 1 ]
ALEX_PBE
agm001414001
LaHoS
data_[La1Ho1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8855] _cell_length_b [3.8855] _cell_length_c [6.6126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaHoS] _chemical_formula_sum '[La1 Ho1 S1]' _cell_volume [86.4553] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.3333 0.6667 0.5971 1 Ho Ho1 1 0.6667 0.3333 0.0838 1 S S2 1 0.0000 0.0000 0.3191 1 ]
ALEX_PBE
agm003668651
Pm4Pd7Pb
data_[Pm8Pd14Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9582] _cell_length_b [5.3470] _cell_length_c [10.7362] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4Pd7Pb] _chemical_formula_sum '[Pm8 Pd14 Pb2]' _cell_volume [543.4464] _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 0.0966 0.5000 0.7873 1 Pm Pm1 4 0.2091 0.0000 0.6304 1 Pd Pd2 4 0.0754 0.0000 0.3112 1 Pd Pd3 4 0.1325 0.5000 0.5236 1 Pd Pd4 4 0.2134 0.0000 0.9030 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 Pb Pb6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005113779
LiScS2
data_[Li3Sc3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6727] _cell_length_b [3.6727] _cell_length_c [19.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiScS2] _chemical_formula_sum '[Li3 Sc3 S6]' _cell_volume [223.7340] _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 [ Li Li0 3 0.0000 0.0000 0.5048 1 Sc Sc1 3 0.0000 0.0000 0.3321 1 S S2 3 0.0000 0.0000 0.7421 1 S S3 3 0.0000 0.0000 0.9210 1 ]
ALEX_PBE
agm003331670
Pa3Tc2Sb3
data_[Pa12Tc8Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5725] _cell_length_b [10.8220] _cell_length_c [14.7285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pa3Tc2Sb3] _chemical_formula_sum '[Pa12 Tc8 Sb12]' _cell_volume [728.8280] _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 8 0.0000 0.4408 0.1059 1 Pa Pa1 4 0.0000 0.1880 0.2500 1 Tc Tc2 8 0.0000 0.2829 0.6239 1 Sb Sb3 8 0.0000 0.1429 0.0368 1 Sb Sb4 4 0.0000 0.0971 0.7500 1 ]
ALEX_PBE
agm004217864
YRe2Pt
data_[Y1Re2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0623] _cell_length_b [3.0623] _cell_length_c [7.7177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YRe2Pt] _chemical_formula_sum '[Y1 Re2 Pt1]' _cell_volume [72.3743] _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 0.5000 0.5000 0.4955 1 Re Re1 1 0.0000 0.0000 0.2052 1 Re Re2 1 0.5000 0.5000 0.0220 1 Pt Pt3 1 0.0000 0.0000 0.7773 1 ]
ALEX_PBE
agm005672108
Al2Pd6Pt
data_[Al4Pd12Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4659] _cell_length_b [5.4368] _cell_length_c [9.3656] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Al2Pd6Pt] _chemical_formula_sum '[Al4 Pd12 Pt2]' _cell_volume [277.6384] _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 4 0.2116 0.7306 0.1218 1 Pd Pd1 4 0.0440 0.6163 0.3584 1 Pd Pd2 4 0.2169 0.0962 0.4305 1 Pd Pd3 4 0.4232 0.1598 0.7115 1 Pt Pt4 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm005165800
Pr5NdDy2Th
data_[Pr20Nd4Dy8Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7591] _cell_length_b [20.7047] _cell_length_c [10.6544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pr5NdDy2Th] _chemical_formula_sum '[Pr20 Nd4 Dy8 Th4]' _cell_volume [1270.4402] _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 0.0149 0.5209 1 Pr Pr1 4 0.0000 0.2765 0.8144 1 Pr Pr2 4 0.0000 0.2924 0.2037 1 Pr Pr3 4 0.0000 0.3859 0.5265 1 Pr Pr4 4 0.0000 0.4789 0.2430 1 Nd Nd5 4 0.0000 0.4089 0.9507 1 Dy Dy6 4 0.0000 0.1134 0.2360 1 Dy Dy7 4 0.0000 0.1163 0.8162 1 Th Th8 4 0.0000 0.1983 0.5126 1 ]
ALEX_PBE
agm005064727
PmHgSeO5
data_[Pm4Hg4Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0205] _cell_length_b [9.9218] _cell_length_c [8.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2670] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmHgSeO5] _chemical_formula_sum '[Pm4 Hg4 Se4 O20]' _cell_volume [594.5115] _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 0.2500 0.2500 0.0000 1 Hg Hg1 4 0.0000 0.0542 0.2500 1 Se Se2 4 0.0000 0.4312 0.2500 1 O O3 8 0.0342 0.3320 0.1068 1 O O4 8 0.1898 0.4716 0.8632 1 O O5 4 0.0000 0.1709 0.7500 1 ]
ALEX_PBE
agm003359988
Er2Tm5Sn4
data_[Er4Tm10Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.8633] _cell_length_b [4.2627] _cell_length_c [7.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4307] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Tm5Sn4] _chemical_formula_sum '[Er4 Tm10 Sn8]' _cell_volume [654.5802] _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 [ Er Er0 4 0.0738 0.5000 0.6127 1 Tm Tm1 4 0.1405 0.0000 0.9683 1 Tm Tm2 4 0.1798 0.0000 0.4640 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 Sn Sn4 4 0.0319 0.0000 0.2930 1 Sn Sn5 4 0.2196 0.5000 0.7780 1 ]
ALEX_PBE
agm003731502
CdCuBr3
data_[Cd4Cu4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0916] _cell_length_b [4.1376] _cell_length_c [12.1825] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8055] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdCuBr3] _chemical_formula_sum '[Cd4 Cu4 Br12]' _cell_volume [703.7184] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0862 0.0000 0.7865 1 Cu Cu1 4 0.1868 0.5000 0.3132 1 Br Br2 4 0.1089 0.0000 0.2532 1 Br Br3 4 0.1309 0.5000 0.9188 1 Br Br4 4 0.1545 0.0000 0.5981 1 ]
OQMD
302768
Mg3Ir
data_[Mg6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1603] _cell_length_b [4.1603] _cell_length_c [7.9100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg3Ir] _chemical_formula_sum '[Mg6 Ir2]' _cell_volume [136.9043] _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 [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
MP
mp-685956
In4As3Se
data_[In8As6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.3061] _cell_length_b [6.3061] _cell_length_c [12.6084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [In4As3Se] _chemical_formula_sum '[In8 As6 Se2]' _cell_volume [501.3997] _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 8 0.2442 0.7558 0.8720 1 As As1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004849829
Tb2CePrBi4
data_[Tb2Ce1Pr1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8860] _cell_length_b [4.5572] _cell_length_c [7.8988] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2CePrBi4] _chemical_formula_sum '[Tb2 Ce1 Pr1 Bi4]' _cell_volume [267.7006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Ce Ce2 1 0.0000 0.0000 0.0000 1 Pr Pr3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2567 0.5000 0.2503 1 Bi Bi5 2 0.2578 0.0000 0.7549 1 ]
ALEX_PBE
agm004839432
Nd2TmThAs4
data_[Nd2Tm1Th1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2857] _cell_length_b [4.2240] _cell_length_c [7.3230] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2TmThAs4] _chemical_formula_sum '[Nd2 Tm1 Th1 As4]' _cell_volume [212.5122] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 Tm Tm2 1 0.5000 0.0000 0.5000 1 Th Th3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2528 0.0000 0.7437 1 As As5 2 0.2575 0.5000 0.2601 1 ]
ALEX_PBE
agm003859776
TaSiPb2
data_[Ta2Si2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2723] _cell_length_b [4.2723] _cell_length_c [9.8611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TaSiPb2] _chemical_formula_sum '[Ta2 Si2 Pb4]' _cell_volume [179.9949] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.7500 1 Si Si1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004076474
LiTaPb
data_[Li1Ta1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6145] _cell_length_b [4.6145] _cell_length_c [3.0830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiTaPb] _chemical_formula_sum '[Li1 Ta1 Pb1]' _cell_volume [56.8547] _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 0.0000 1 Ta Ta1 1 0.3333 0.6667 0.5000 1 Pb Pb2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm003730036
AgPdPb3
data_[Ag4Pd4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0279] _cell_length_b [8.8951] _cell_length_c [6.8252] _cell_angle_alpha [90.0000] _cell_angle_beta [127.8385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AgPdPb3] _chemical_formula_sum '[Ag4 Pd4 Pb12]' _cell_volume [528.7503] _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 [ Ag Ag0 4 0.0620 0.0000 0.8699 1 Pd Pd1 4 0.2453 0.5000 0.6066 1 Pb Pb2 8 0.1934 0.1974 0.6681 1 Pb Pb3 4 0.0660 0.5000 0.8097 1 ]
ALEX_PBE
agm005629396
Ac8Ni3Pt2
data_[Ac16Ni6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6377] _cell_length_b [8.3770] _cell_length_c [7.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8Ni3Pt2] _chemical_formula_sum '[Ac16 Ni6 Pt4]' _cell_volume [904.4264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1187 0.2427 0.9098 1 Ac Ac1 4 0.1115 0.5000 0.4068 1 Ac Ac2 4 0.1129 0.0000 0.4175 1 Ni Ni3 4 0.0000 0.2548 0.5000 1 Ni Ni4 2 0.0000 0.0000 0.0000 1 Pt Pt5 4 0.2457 0.5000 0.1686 1 ]