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JARVIS-DFT
JVASP-74318
BeSiNi
data_[Be1Si1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.6209] _cell_length_b [2.6209] _cell_length_c [5.5087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeSiNi] _chemical_formula_sum '[Be1 Si1 Ni1]' _cell_volume [32.7703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0138 1 Si Si1 1 0.3333 0.6667 0.6604 1 Ni Ni2 1 0.6667 0.3333 0.3258 1 ]
ALEX_PBE
agm005018510
PrZnCuSi2
data_[Pr2Zn2Cu2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1393] _cell_length_b [4.1393] _cell_length_c [10.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrZnCuSi2] _chemical_formula_sum '[Pr2 Zn2 Cu2 Si4]' _cell_volume [175.3446] _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 Zn Zn1 2 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3832 1 Cu Cu3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003075382
NaHPd3
data_[Na4H4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8791] _cell_length_b [4.2583] _cell_length_c [9.1724] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaHPd3] _chemical_formula_sum '[Na4 H4 Pd12]' _cell_volume [277.4045] _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 0.3112 0.5045 0.8861 1 Pd Pd1 4 0.0570 0.0075 0.8742 1 Pd Pd2 4 0.1827 0.0087 0.6301 1 H H3 4 0.1910 0.5952 0.5885 1 Pd Pd4 4 0.4367 0.5035 0.6385 1 ]
ALEX_PBE
agm001570104
TlCr2GeBr
data_[Tl1Cr2Ge1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8702] _cell_length_b [4.8702] _cell_length_c [5.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCr2GeBr] _chemical_formula_sum '[Tl1 Cr2 Ge1 Br1]' _cell_volume [138.6080] _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 [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005789680
SrEr2Pd3
data_[Sr1Er2Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5229] _cell_length_b [3.5229] _cell_length_c [10.9490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrEr2Pd3] _chemical_formula_sum '[Sr1 Er2 Pd3]' _cell_volume [135.8877] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Er Er1 2 0.5000 0.5000 0.1598 1 Pd Pd2 2 0.0000 0.0000 0.2962 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001352109
HfZrAgPd
data_[Hf4Zr4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7654] _cell_length_b [6.7654] _cell_length_c [6.7654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrAgPd] _chemical_formula_sum '[Hf4 Zr4 Ag4 Pd4]' _cell_volume [309.6590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001355660
PuInGaNi
data_[Pu4In4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7495] _cell_length_b [6.7495] _cell_length_c [6.7495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuInGaNi] _chemical_formula_sum '[Pu4 In4 Ga4 Ni4]' _cell_volume [307.4726] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004793748
Er4CdCuAg2
data_[Er12Cd3Cu3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0846] _cell_length_b [5.0846] _cell_length_c [24.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er4CdCuAg2] _chemical_formula_sum '[Er12 Cd3 Cu3 Ag6]' _cell_volume [557.4328] _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 [ Er Er0 6 0.0000 0.0000 0.1300 1 Er Er1 6 0.0000 0.0000 0.3811 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Cu Cu3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 6 0.0000 0.0000 0.2546 1 ]
OQMD
1623346
YbNd(CdAu2)2
data_[Yb1Nd1Cd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9750] _cell_length_b [4.9750] _cell_length_c [7.0359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YbNd(CdAu2)2] _chemical_formula_sum '[Yb1 Nd1 Cd2 Au4]' _cell_volume [174.1401] _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 [ Yb Yb0 1 0.5000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 Au Au4 4 0.0000 0.5000 0.2615 1 ]
ALEX_PBE
agm003921287
MgNiRu2
data_[Mg2Ni2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7650] _cell_length_b [4.3423] _cell_length_c [9.5108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MgNiRu2] _chemical_formula_sum '[Mg2 Ni2 Ru4]' _cell_volume [114.1907] _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 2 0.0000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.2176 1 ]
ALEX_PBE
agm004741374
La2TbEr2Tm
data_[La4Tb2Er4Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.0552] _cell_length_b [5.6817] _cell_length_c [9.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [La2TbEr2Tm] _chemical_formula_sum '[La4 Tb2 Er4 Tm2]' _cell_volume [393.9372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 La La1 2 0.2500 0.0000 0.3193 1 Tb Tb2 2 0.2500 0.5000 0.8428 1 Er Er3 2 0.2500 0.0000 0.6667 1 Er Er4 2 0.2500 0.5000 0.1653 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004839684
SmHo(TmAs2)2
data_[Sm1Ho1Tm2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1180] _cell_length_b [4.1133] _cell_length_c [7.1203] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4752] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SmHo(TmAs2)2] _chemical_formula_sum '[Sm1 Ho1 Tm2 As4]' _cell_volume [196.5449] _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 0.0000 1 Ho Ho1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2429 0.0000 0.7444 1 As As5 2 0.2452 0.5000 0.2516 1 ]
ALEX_PBE
agm001233565
TbZr2Pa
data_[Tb1Zr2Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6912] _cell_length_b [4.6912] _cell_length_c [4.6501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbZr2Pa] _chemical_formula_sum '[Tb1 Zr2 Pa1]' _cell_volume [102.3360] _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 0.5000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Pa Pa2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004704126
U3Tl4CrO12
data_[U6Tl8Cr2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.5294] _cell_length_b [8.5294] _cell_length_c [8.5294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [U3Tl4CrO12] _chemical_formula_sum '[U6 Tl8 Cr2 O24]' _cell_volume [620.5185] _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 [ U U0 6 0.0000 0.0000 0.5000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0000 0.0000 0.2546 1 O O4 12 0.0000 0.2500 0.5000 1 ]
OQMD
1478637
TbGdH2
data_[Tb6Gd6H12] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6082] _cell_length_b [3.6082] _cell_length_c [34.9542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbGdH2] _chemical_formula_sum '[Tb6 Gd6 H12]' _cell_volume [394.1012] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2927 1 Gd Gd1 6 0.0000 0.0000 0.1233 1 H H2 6 0.0000 0.0000 0.1883 1 H H3 6 0.0000 0.0000 0.4207 1 ]
ALEX_PBE
agm005189628
CaAcPrRu
data_[Ca3Ac3Pr3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1985] _cell_length_b [4.1985] _cell_length_c [28.8756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaAcPrRu] _chemical_formula_sum '[Ca3 Ac3 Pr3 Ru3]' _cell_volume [440.8099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.1707 1 Ac Ac1 3 0.0000 0.0000 0.9530 1 Pr Pr2 3 0.0000 0.0000 0.7270 1 Ru Ru3 3 0.0000 0.0000 0.3410 1 ]
ALEX_PBE
agm005798334
Ru4PtRh
data_[Ru8Pt2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.6921] _cell_length_b [8.2201] _cell_length_c [4.6921] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ru4PtRh] _chemical_formula_sum '[Ru8 Pt2 Rh2]' _cell_volume [171.0018] _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 [ Ru Ru0 4 0.0000 0.1721 0.0000 1 Ru Ru1 4 0.0000 0.3256 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002816122
Os2PbCl
data_[Os8Pb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6186] _cell_length_b [4.6186] _cell_length_c [15.5943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Os2PbCl] _chemical_formula_sum '[Os8 Pb4 Cl4]' _cell_volume [332.6447] _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 [ Os Os0 8 0.1241 0.2500 0.6250 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001354078
TbPuTcAg
data_[Tb4Pu4Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0353] _cell_length_b [7.0353] _cell_length_c [7.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPuTcAg] _chemical_formula_sum '[Tb4 Pu4 Tc4 Ag4]' _cell_volume [348.2140] _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 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004681084
Cs3Np3GeTe8
data_[Cs9Np9Ge3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0567] _cell_length_b [9.0567] _cell_length_c [26.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3Np3GeTe8] _chemical_formula_sum '[Cs9 Np9 Ge3 Te24]' _cell_volume [1914.4183] _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 [ Cs Cs0 9 0.0000 0.5000 0.0000 1 Np Np1 9 0.0000 0.5000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 Te Te3 18 0.0000 0.5000 0.2268 1 Te Te4 6 0.0000 0.0000 0.2299 1 ]
ALEX_PBE
agm004799091
LaAl2ZnAg4
data_[La3Al6Zn3Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4999] _cell_length_b [4.4999] _cell_length_c [27.3243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaAl2ZnAg4] _chemical_formula_sum '[La3 Al6 Zn3 Ag12]' _cell_volume [479.1696] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2444 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Ag Ag3 6 0.0000 0.0000 0.1352 1 Ag Ag4 6 0.0000 0.0000 0.4038 1 ]
ALEX_PBE
agm002774823
LaSbO2
data_[La3Sb3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7375] _cell_length_b [3.7375] _cell_length_c [20.0206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaSbO2] _chemical_formula_sum '[La3 Sb3 O6]' _cell_volume [242.1974] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1126 1 ]
ALEX_PBE
agm001680473
BaFeAsBr2
data_[Ba1Fe1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2826] _cell_length_b [5.2826] _cell_length_c [4.8455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaFeAsBr2] _chemical_formula_sum '[Ba1 Fe1 As1 Br2]' _cell_volume [135.2195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004837563
HoHf(ScAs2)2
data_[Ho1Hf1Sc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7614] _cell_length_b [3.9182] _cell_length_c [6.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3350] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HoHf(ScAs2)2] _chemical_formula_sum '[Ho1 Hf1 Sc2 As4]' _cell_volume [169.7313] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.5000 0.0000 0.0000 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 As As4 2 0.2526 0.5000 0.7430 1 As As5 2 0.2582 0.0000 0.2609 1 ]
ALEX_PBE
agm005118837
CePm2Zn
data_[Ce3Pm6Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5907] _cell_length_b [3.5907] _cell_length_c [31.7377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CePm2Zn] _chemical_formula_sum '[Ce3 Pm6 Zn3]' _cell_volume [354.3697] _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 [ Ce Ce0 3 0.0000 0.0000 0.5001 1 Pm Pm1 3 0.0000 0.0000 0.7395 1 Pm Pm2 3 0.0000 0.0000 0.9269 1 Zn Zn3 3 0.0000 0.0000 0.3334 1 ]
ALEX_PBE
agm002394407
NbAlZn3
data_[Nb1Al1Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5574] _cell_length_b [4.5574] _cell_length_c [4.5574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbAlZn3] _chemical_formula_sum '[Nb1 Al1 Zn3]' _cell_volume [94.6570] _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 [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Zn Zn2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003947522
CaZn2Ir
data_[Ca2Zn4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6398] _cell_length_b [7.8233] _cell_length_c [3.1124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CaZn2Ir] _chemical_formula_sum '[Ca2 Zn4 Ir2]' _cell_volume [137.3226] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003535612
Ag(AsPd4)2
data_[Ag2As4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4818] _cell_length_b [11.1131] _cell_length_c [4.5356] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5745] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag(AsPd4)2] _chemical_formula_sum '[Ag2 As4 Pd16]' _cell_volume [361.4492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.3207 0.0000 1 Pd Pd2 8 0.1962 0.1256 0.0940 1 Pd Pd3 4 0.0000 0.2442 0.5000 1 Pd Pd4 4 0.1166 0.5000 0.3198 1 ]
JARVIS-DFT
JVASP-125743
Pa3Xe
data_[Pa3Xe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Xe 2.6000 2.16 0.6200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7227] _cell_length_b [4.7227] _cell_length_c [4.7227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pa3Xe] _chemical_formula_sum '[Pa3 Xe1]' _cell_volume [105.3359] _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 [ Pa Pa0 3 0.0000 0.5000 0.5000 1 Xe Xe1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001339103
LaCeLuSn
data_[La4Ce4Lu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7147] _cell_length_b [7.7147] _cell_length_c [7.7147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeLuSn] _chemical_formula_sum '[La4 Ce4 Lu4 Sn4]' _cell_volume [459.1532] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003003380
Ni2As2Pt
data_[Ni4As4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0010] _cell_length_b [7.0010] _cell_length_c [2.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ni2As2Pt] _chemical_formula_sum '[Ni4 As4 Pt2]' _cell_volume [143.4939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.1333 0.6333 0.5000 1 As As1 4 0.1621 0.3379 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004875061
AcLa(AsO4)2
data_[Ac2La2As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.5609] _cell_length_b [7.5609] _cell_length_c [6.6975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcLa(AsO4)2] _chemical_formula_sum '[Ac2 La2 As4 O16]' _cell_volume [382.8842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.7500 1 O O4 8 0.0000 0.1784 0.3388 1 O O5 8 0.0000 0.3263 0.9165 1 ]
ALEX_PBE
agm002439437
CaTaAg3
data_[Ca1Ta1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9889] _cell_length_b [4.9889] _cell_length_c [4.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTaAg3] _chemical_formula_sum '[Ca1 Ta1 Ag3]' _cell_volume [124.1687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006021278
PrTm3Al8
data_[Pr1Tm3Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.5571] _cell_length_b [5.5571] _cell_length_c [9.1232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrTm3Al8] _chemical_formula_sum '[Pr1 Tm3 Al8]' _cell_volume [243.9915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5677 1 Tm Tm1 1 0.0000 0.0000 0.9329 1 Tm Tm2 1 0.6667 0.3333 0.0660 1 Tm Tm3 1 0.6667 0.3333 0.4296 1 Al Al4 3 0.1622 0.3244 0.2463 1 Al Al5 3 0.5045 0.0089 0.7551 1 Al Al6 1 0.3333 0.6667 0.0021 1 Al Al7 1 0.3333 0.6667 0.4976 1 ]
ALEX_SCAN
agm002950532
Zn2BiAs2
data_[Zn4Bi2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8495] _cell_length_b [3.8495] _cell_length_c [13.6335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2BiAs2] _chemical_formula_sum '[Zn4 Bi2 As4]' _cell_volume [202.0351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.3756 1 ]
ALEX_PBE
agm003547810
Cd3ClO3
data_[Cd18Cl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5530] _cell_length_b [6.5530] _cell_length_c [20.8571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cd3ClO3] _chemical_formula_sum '[Cd18 Cl6 O18]' _cell_volume [775.6527] _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 [ Cd Cd0 18 0.0089 0.6530 0.8980 1 Cl Cl1 6 0.0000 0.0000 0.3297 1 O O2 18 0.0087 0.6901 0.1155 1 ]
ALEX_PBE
agm001327344
LiCeErCd
data_[Li4Ce4Er4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4908] _cell_length_b [7.4908] _cell_length_c [7.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCeErCd] _chemical_formula_sum '[Li4 Ce4 Er4 Cd4]' _cell_volume [420.3182] _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 Ce Ce1 4 0.2500 0.2500 0.2500 1 Er Er2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002528505
MnTl3Ir
data_[Mn1Tl3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9648] _cell_length_b [4.9648] _cell_length_c [4.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnTl3Ir] _chemical_formula_sum '[Mn1 Tl3 Ir1]' _cell_volume [122.3771] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Tl Tl1 3 0.0000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003450434
Pm(TmS2)2
data_[Pm4Tm8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8222] _cell_length_b [12.7923] _cell_length_c [13.0862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm(TmS2)2] _chemical_formula_sum '[Pm4 Tm8 S16]' _cell_volume [639.8504] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1242 0.2500 1 Tm Tm1 8 0.0000 0.3698 0.0681 1 S S2 8 0.0000 0.2729 0.6186 1 S S3 4 0.0000 0.0000 0.0000 1 S S4 4 0.0000 0.4611 0.2500 1 ]
ALEX_PBE
agm004556516
Ho2Zn2Tc2C
data_[Ho4Zn4Tc4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9445] _cell_length_b [3.4136] _cell_length_c [6.7503] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Zn2Tc2C] _chemical_formula_sum '[Ho4 Zn4 Tc4 C2]' _cell_volume [240.5084] _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 0.0072 0.5000 0.2568 1 Zn Zn1 4 0.1919 0.0000 0.6051 1 Tc Tc2 4 0.1889 0.0000 0.0828 1 C C3 2 0.0000 0.0000 0.0000 1 ]
OQMD
562216
LaTi2Ge
data_[La4Ti8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6695] _cell_length_b [6.6695] _cell_length_c [6.6695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaTi2Ge] _chemical_formula_sum '[La4 Ti8 Ge4]' _cell_volume [296.6689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005557786
V2Co3Ge2
data_[V6Co9Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9947] _cell_length_b [3.9947] _cell_length_c [19.6565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [V2Co3Ge2] _chemical_formula_sum '[V6 Co9 Ge6]' _cell_volume [271.6452] _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 [ V V0 6 0.0000 0.0000 0.1305 1 Co Co1 6 0.0000 0.0000 0.2550 1 Co Co2 3 0.0000 0.0000 0.0000 1 Ge Ge3 6 0.0000 0.0000 0.3902 1 ]
ALEX_PBE
agm001618054
RbBa2SrPt
data_[Rb1Ba2Sr1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4166] _cell_length_b [6.4166] _cell_length_c [6.2209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBa2SrPt] _chemical_formula_sum '[Rb1 Ba2 Sr1 Pt1]' _cell_volume [256.1337] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Sr Sr2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-867275
HOs
data_[H1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.3459] _cell_length_b [2.3459] _cell_length_c [3.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HOs] _chemical_formula_sum '[H1 Os1]' _cell_volume [18.5375] _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 [ Os Os0 1 0.0000 0.0000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002257082
Tm2Zn5B4
data_[Tm4Zn10B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7049] _cell_length_b [5.1193] _cell_length_c [7.1452] _cell_angle_alpha [90.0000] _cell_angle_beta [127.7966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Zn5B4] _chemical_formula_sum '[Tm4 Zn10 B8]' _cell_volume [309.4124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2346 0.5000 0.1279 1 Zn Zn1 8 0.0934 0.2468 0.3765 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 B B3 4 0.0854 0.5000 0.6500 1 B B4 4 0.2337 0.0000 0.2488 1 ]
OQMD
455936
Ho2VRh
data_[Ho8V4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9274] _cell_length_b [6.9274] _cell_length_c [6.9274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2VRh] _chemical_formula_sum '[Ho8 V4 Rh4]' _cell_volume [332.4413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
JARVIS-DFT
JVASP-67863
BeTlSe
data_[Be2Tl2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3194] _cell_length_b [3.3194] _cell_length_c [12.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeTlSe] _chemical_formula_sum '[Be2 Tl2 Se2]' _cell_volume [137.2302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.9236 1 Tl Tl1 2 0.0000 0.0000 0.6627 1 Se Se2 2 0.0000 0.0000 0.4136 1 ]
ALEX_PBE
agm005993480
Pu3NpRh3
data_[Pu12Np4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8746] _cell_length_b [9.2730] _cell_length_c [7.0309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pu3NpRh3] _chemical_formula_sum '[Pu12 Np4 Rh12]' _cell_volume [578.6025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.1973 0.0000 1 Pu Pu1 4 0.0000 0.3108 0.5000 1 Pu Pu2 4 0.1846 0.5000 0.0000 1 Np Np3 4 0.2222 0.5000 0.5000 1 Rh Rh4 8 0.2500 0.2500 0.2498 1 Rh Rh5 4 0.0000 0.0000 0.3007 1 ]
ALEX_PBE
agm006090191
Cs3In4Ga
data_[Cs6In8Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.7261] _cell_length_b [15.5356] _cell_length_c [6.9043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Cs3In4Ga] _chemical_formula_sum '[Cs6 In8 Ga2]' _cell_volume [721.4602] _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 0.2432 0.2895 1 Cs Cs1 2 0.0000 0.5000 0.0037 1 In In2 4 0.0000 0.1008 0.7997 1 In In3 4 0.2441 0.5000 0.5080 1 Ga Ga4 2 0.0000 0.0000 0.1580 1 ]
ALEX_PBE
agm005600152
La7Hg3C2
data_[La14Hg6C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1751] _cell_length_b [25.1563] _cell_length_c [5.1943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La7Hg3C2] _chemical_formula_sum '[La14 Hg6 C4]' _cell_volume [676.2237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1047 0.5000 1 La La1 4 0.0000 0.2049 0.0000 1 La La2 4 0.0000 0.4018 0.0000 1 La La3 2 0.0000 0.0000 0.0000 1 Hg Hg4 4 0.0000 0.3007 0.5000 1 Hg Hg5 2 0.0000 0.5000 0.5000 1 C C6 4 0.0000 0.1088 0.0000 1 ]
ALEX_SCAN
agm002246266
LaZn3Pt2
data_[La1Zn3Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3767] _cell_length_b [5.3767] _cell_length_c [4.2279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaZn3Pt2] _chemical_formula_sum '[La1 Zn3 Pt2]' _cell_volume [105.8490] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Pt Pt2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004812799
Ba2LaPrO4
data_[Ba2La1Pr1O4] 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 Pr 1.1300 1.8500 1.0600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.4774] _cell_length_b [3.7492] _cell_length_c [6.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2LaPrO4] _chemical_formula_sum '[Ba2 La1 Pr1 O4]' _cell_volume [153.3881] _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 0.5000 0.5000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 La La2 1 0.5000 0.5000 0.0000 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 O O4 2 0.2329 0.5000 0.1998 1 O O5 2 0.2656 0.0000 0.8001 1 ]
ALEX_PBE
agm002586464
Sc3PbS
data_[Sc3Pb1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8421] _cell_length_b [4.8421] _cell_length_c [4.8421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3PbS] _chemical_formula_sum '[Sc3 Pb1 S1]' _cell_volume [113.5249] _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 3 0.0000 0.5000 0.5000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004685373
Cs3Rb3MnF8
data_[Cs9Rb9Mn3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0449] _cell_length_b [8.0449] _cell_length_c [20.3647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3Rb3MnF8] _chemical_formula_sum '[Cs9 Rb9 Mn3 F24]' _cell_volume [1141.4451] _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 [ Cs Cs0 9 0.0000 0.5000 0.5000 1 Rb Rb1 9 0.0000 0.5000 0.0000 1 Mn Mn2 3 -0.0000 -0.0000 0.0000 1 F F3 18 0.0743 0.5371 0.7278 1 F F4 6 0.0000 0.0000 0.2561 1 ]
ALEX_PBE
agm003550343
La3PrSn4
data_[La6Pr2Sn8] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9154] _cell_length_b [7.3763] _cell_length_c [18.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3PrSn4] _chemical_formula_sum '[La6 Pr2 Sn8]' _cell_volume [532.3059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2911 1 La La1 2 0.0000 0.0000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Sn Sn3 8 0.0000 0.2968 0.1287 1 ]
ALEX_PBE
agm005444858
LiCa4P
data_[Li4Ca16P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4294] _cell_length_b [9.4294] _cell_length_c [9.4294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCa4P] _chemical_formula_sum '[Li4 Ca16 P4]' _cell_volume [838.4109] _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 0.2500 0.2500 0.2500 1 Ca Ca1 16 0.1261 0.1261 0.6261 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002873374
GeSe2O
data_[Ge4Se8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2482] _cell_length_b [6.2482] _cell_length_c [8.2031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeSe2O] _chemical_formula_sum '[Ge4 Se8 O4]' _cell_volume [320.2432] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.2215 0.2500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
OQMD
494132
GdSn2Hg
data_[Gd4Sn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4365] _cell_length_b [7.4365] _cell_length_c [7.4365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdSn2Hg] _chemical_formula_sum '[Gd4 Sn8 Hg4]' _cell_volume [411.2505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004698194
K3LiHf3Te8
data_[K9Li3Hf9Te24] 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 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4195] _cell_length_b [8.4195] _cell_length_c [25.0061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3LiHf3Te8] _chemical_formula_sum '[K9 Li3 Hf9 Te24]' _cell_volume [1535.1398] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1 Li Li1 3 0.0000 0.0000 0.5000 1 Hf Hf2 9 0.0000 0.5000 0.5000 1 Te Te3 18 0.0113 0.5056 0.7685 1 Te Te4 6 0.0000 0.0000 0.2336 1 ]
ALEX_PBE
agm004193370
KRh2Br
data_[K1Rh2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6306] _cell_length_b [4.5811] _cell_length_c [5.1933] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7611] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KRh2Br] _chemical_formula_sum '[K1 Rh2 Br1]' _cell_volume [109.1567] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Rh Rh1 2 0.2436 0.0000 0.4220 1 Br Br2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005476812
ScBeAg4
data_[Sc4Be4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6524] _cell_length_b [7.6524] _cell_length_c [7.6524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScBeAg4] _chemical_formula_sum '[Sc4 Be4 Ag16]' _cell_volume [448.1224] _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 Be Be1 4 0.2500 0.2500 0.2500 1 Ag Ag2 16 0.1247 0.1247 0.6247 1 ]
ALEX_PBE
agm003578758
Sc(GaPd2)3
data_[Sc2Ga6Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.4073] _cell_length_b [2.9819] _cell_length_c [11.3921] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc(GaPd2)3] _chemical_formula_sum '[Sc2 Ga6 Pd12]' _cell_volume [322.4196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0920 0.2500 0.2213 1 Ga Ga1 2 0.2197 0.2500 0.6203 1 Ga Ga2 2 0.3266 0.7500 1.0000 1 Ga Ga3 2 0.4788 0.7500 0.6421 1 Pd Pd4 2 0.0691 0.7500 0.4248 1 Pd Pd5 2 0.1105 0.2500 0.9807 1 Pd Pd6 2 0.1589 0.7500 0.7697 1 Pd Pd7 2 0.3129 0.7500 0.2156 1 Pd Pd8 2 0.3306 0.2500 0.4497 1 Pd Pd9 2 0.4656 0.7500 0.8595 1 ]
ALEX_PBE
agm001322142
AcLaYHg
data_[Ac4La4Y4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0484] _cell_length_b [8.0484] _cell_length_c [8.0484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaYHg] _chemical_formula_sum '[Ac4 La4 Y4 Hg4]' _cell_volume [521.3583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.7500 1 Y Y2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002897069
Ti2NbAs
data_[Ti8Nb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4629] _cell_length_b [7.4629] _cell_length_c [5.1930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2NbAs] _chemical_formula_sum '[Ti8 Nb4 As4]' _cell_volume [289.2198] _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 0.2127 0.2500 0.6250 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003990238
MnCu2Ag
data_[Mn2Cu4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8714] _cell_length_b [3.8714] _cell_length_c [7.5465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnCu2Ag] _chemical_formula_sum '[Mn2 Cu4 Ag2]' _cell_volume [113.1059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002460776
ZnCrPb3
data_[Zn1Cr1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2105] _cell_length_b [5.2105] _cell_length_c [5.2105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCrPb3] _chemical_formula_sum '[Zn1 Cr1 Pb3]' _cell_volume [141.4575] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005799090
SnBiI5
data_[Sn2Bi2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1437] _cell_length_b [4.3463] _cell_length_c [16.2499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SnBiI5] _chemical_formula_sum '[Sn2 Bi2 I10]' _cell_volume [645.7721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0746 0.7500 0.8758 1 Bi Bi1 2 0.3446 0.2500 0.6705 1 I I2 2 0.0163 0.2500 0.7075 1 I I3 2 0.1623 0.7500 0.0630 1 I I4 2 0.2702 0.7500 0.5368 1 I I5 2 0.3390 0.2500 0.8704 1 I I6 2 0.4108 0.2500 0.2943 1 ]
OQMD
1521578
Er2GaRu3
data_[Er4Ga2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3975] _cell_length_b [5.3975] _cell_length_c [8.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2GaRu3] _chemical_formula_sum '[Er4 Ga2 Ru6]' _cell_volume [213.8703] _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 0.3333 0.6667 0.0673 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.1719 0.3438 0.7500 1 ]
ALEX_PBE
agm005610594
Ac8Pr2Sm3
data_[Ac16Pr4Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.1936] _cell_length_b [7.8167] _cell_length_c [6.8237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8Pr2Sm3] _chemical_formula_sum '[Ac16 Pr4 Sm6]' _cell_volume [1077.0290] _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 0.1525 0.2569 0.7016 1 Ac Ac1 4 0.0494 0.5000 0.2990 1 Ac Ac2 4 0.1621 0.0000 0.2096 1 Pr Pr3 4 0.2069 0.5000 0.1662 1 Sm Sm4 4 0.0000 0.1985 0.0000 1 Sm Sm5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002058246
CrHg2I
data_[Cr2Hg4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8931] _cell_length_b [6.8098] _cell_length_c [9.4034] _cell_angle_alpha [70.7324] _cell_angle_beta [89.7044] _cell_angle_gamma [89.0008] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CrHg2I] _chemical_formula_sum '[Cr2 Hg4 I2]' _cell_volume [235.2945] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.7983 0.7484 0.6136 1 Cr Cr1 1 0.8152 0.1795 0.8402 1 Hg Hg2 1 0.2998 0.8700 0.3713 1 Hg Hg3 1 0.3063 0.4251 0.6250 1 Hg Hg4 1 0.7971 0.2022 0.4557 1 Hg Hg5 1 0.8096 0.6325 0.1961 1 I I6 1 0.2863 0.8439 0.8074 1 I I7 1 0.3161 0.2200 0.0446 1 ]
ALEX_PBE
agm004025309
AlZnSi2
data_[Al2Zn2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7097] _cell_length_b [2.7676] _cell_length_c [4.8233] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0128] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlZnSi2] _chemical_formula_sum '[Al2 Zn2 Si4]' _cell_volume [123.9426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2416 0.5000 0.2139 1 Zn Zn1 2 0.0079 0.5000 0.5340 1 Si Si2 2 0.2661 0.0000 0.7242 1 Si Si3 2 0.4843 0.5000 0.0279 1 ]
OQMD
393283
PrV2Mo
data_[Pr4V8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5550] _cell_length_b [6.5550] _cell_length_c [6.5550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrV2Mo] _chemical_formula_sum '[Pr4 V8 Mo4]' _cell_volume [281.6570] _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 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003987696
Tc2Cl
data_[Tc4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8384] _cell_length_b [3.8131] _cell_length_c [7.7438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tc2Cl] _chemical_formula_sum '[Tc4 Cl2]' _cell_volume [83.8112] _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 4 0.0000 0.0000 0.3278 1 Cl Cl1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002241278
Yb3(SiRu)4
data_[Yb6Si8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.4126] _cell_length_b [7.4126] _cell_length_c [7.4126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Yb3(SiRu)4] _chemical_formula_sum '[Yb6 Si8 Ru8]' _cell_volume [407.2974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 6 0.0000 0.0000 0.5000 1 Si Si1 8 0.1813 0.1813 0.1813 1 Ru Ru2 8 0.1375 0.1375 0.8625 1 ]
ALEX_PBE
agm005543972
NaSn4
data_[Na2Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.1561] _cell_length_b [8.1561] _cell_length_c [4.1874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [NaSn4] _chemical_formula_sum '[Na2 Sn8]' _cell_volume [278.5533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.1131 0.6765 0.5000 1 ]
ALEX_PBE
agm003338635
Cs3(SnTe2)2
data_[Cs12Sn8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.1883] _cell_length_b [12.7558] _cell_length_c [9.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs3(SnTe2)2] _chemical_formula_sum '[Cs12 Sn8 Te16]' _cell_volume [1848.1691] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1424 0.1281 0.1265 1 Cs Cs1 4 0.0000 0.3812 0.7500 1 Sn Sn2 8 0.1956 0.3784 0.4148 1 Te Te3 8 0.1160 0.1821 0.5184 1 Te Te4 8 0.1756 0.4491 0.1076 1 ]
ALEX_PBE
agm004027205
ZnHgRu2
data_[Zn2Hg2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9634] _cell_length_b [4.5724] _cell_length_c [9.2403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnHgRu2] _chemical_formula_sum '[Zn2 Hg2 Ru4]' _cell_volume [125.2045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.5000 0.2740 1 ]
ALEX_PBE
agm003495791
Ge2BiS6
data_[Ge8Bi4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4137] _cell_length_b [11.6101] _cell_length_c [6.3552] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5905] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ge2BiS6] _chemical_formula_sum '[Ge8 Bi4 S24]' _cell_volume [897.2673] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.2036 0.4276 0.7607 1 Bi Bi1 4 0.0000 0.1255 0.7500 1 S S2 8 0.1109 0.0767 0.1756 1 S S3 8 0.1381 0.4142 0.0639 1 S S4 8 0.1472 0.2721 0.5628 1 ]
OQMD
1752383
GeH2SeO5
data_[Ge4H8Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 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 [7.1744] _cell_length_b [8.1769] _cell_length_c [7.8078] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0604] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [GeH2SeO5] _chemical_formula_sum '[Ge4 H8 Se4 O20]' _cell_volume [411.4743] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.0000 0.5000 0.0000 1 H H1 8 0.1294 0.2760 0.7889 1 Se Se2 4 0.0000 0.1473 0.2500 1 O O3 8 0.1345 0.2722 0.1734 1 O O4 8 0.1660 0.0343 0.4294 1 O O5 4 0.0000 0.3439 0.7500 1 ]
ALEX_PBE
agm001810303
Pu2TlSi
data_[Pu2Tl1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2688] _cell_length_b [3.2688] _cell_length_c [8.8072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2TlSi] _chemical_formula_sum '[Pu2 Tl1 Si1]' _cell_volume [94.1043] _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 [ Pu Pu0 2 0.0000 0.0000 0.2148 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004129253
InFe2Ir
data_[In2Fe4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8407] _cell_length_b [3.8407] _cell_length_c [7.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [InFe2Ir] _chemical_formula_sum '[In2 Fe4 Ir2]' _cell_volume [113.0929] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001473665
KBeTc2B
data_[K1Be1Tc2B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1369] _cell_length_b [4.1369] _cell_length_c [4.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBeTc2B] _chemical_formula_sum '[K1 Be1 Tc2 B1]' _cell_volume [80.4676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 B B3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005923906
Zr3Ta3N
data_[Zr48Ta48N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.6725] _cell_length_b [12.6725] _cell_length_c [12.6725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zr3Ta3N] _chemical_formula_sum '[Zr48 Ta48 N16]' _cell_volume [2035.1164] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 48 0.0000 0.0000 0.3155 1 Ta Ta1 32 0.0837 0.0837 0.9163 1 Ta Ta2 16 0.1250 0.1250 0.1250 1 N N3 16 0.1250 0.1250 0.6250 1 ]
ALEX_PBE
agm005821330
Pu3GaPd2
data_[Pu3Ga1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8135] _cell_length_b [3.8135] _cell_length_c [8.8721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu3GaPd2] _chemical_formula_sum '[Pu3 Ga1 Pd2]' _cell_volume [129.0229] _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 [ Pu Pu0 2 0.0000 0.0000 0.3332 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.1677 1 ]
ALEX_PBE
agm003893210
ZnP2Cl
data_[Zn2P4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.3772] _cell_length_b [3.3386] _cell_length_c [8.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnP2Cl] _chemical_formula_sum '[Zn2 P4 Cl2]' _cell_volume [197.7504] _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 0.3560 0.0000 0.5037 1 P P1 2 0.2308 0.0000 0.2211 1 P P2 2 0.3647 0.5000 0.1200 1 Cl Cl3 2 0.0485 0.0000 0.6552 1 ]
ALEX_PBE
agm005015971
NpGe2OsRu
data_[Np2Ge4Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2433] _cell_length_b [4.2433] _cell_length_c [9.9902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NpGe2OsRu] _chemical_formula_sum '[Np2 Ge4 Os2 Ru2]' _cell_volume [179.8755] _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 [ Np Np0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3735 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005213574
NdHoTlTe
data_[Nd3Ho3Tl3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2493] _cell_length_b [4.2493] _cell_length_c [23.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdHoTlTe] _chemical_formula_sum '[Nd3 Ho3 Tl3 Te3]' _cell_volume [371.9296] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.4988 1 Ho Ho1 3 0.0000 0.0000 0.0015 1 Tl Tl2 3 0.0000 0.0000 0.2533 1 Te Te3 3 0.0000 0.0000 0.7465 1 ]
ALEX_PBE
agm001057587
InMoN
data_[In4Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1526] _cell_length_b [26.5881] _cell_length_c [2.9553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InMoN] _chemical_formula_sum '[In4 Mo4 N4]' _cell_volume [247.7210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.3000 0.2500 1 Mo Mo1 4 0.0000 0.3961 0.7500 1 N N2 4 0.0000 0.0674 0.2500 1 ]
ALEX_SCAN
agm004357150
KMnBr2
data_[K1Mn1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2894] _cell_length_b [5.2894] _cell_length_c [3.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMnBr2] _chemical_formula_sum '[K1 Mn1 Br2]' _cell_volume [99.0197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005467588
LiSc
data_[Li6Sc6] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0933] _cell_length_b [3.3557] _cell_length_c [7.3363] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6964] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiSc] _chemical_formula_sum '[Li6 Sc6]' _cell_volume [260.1728] _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 4 0.1494 0.5000 0.8617 1 Li Li1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.1861 0.5000 0.3229 1 Sc Sc3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003502778
V(CrRh3)2
data_[V2Cr4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3768] _cell_length_b [3.8467] _cell_length_c [7.9958] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V(CrRh3)2] _chemical_formula_sum '[V2 Cr4 Rh12]' _cell_volume [247.6392] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.1808 0.5000 0.2333 1 Rh Rh2 4 0.0053 0.0000 0.3193 1 Rh Rh3 4 0.1603 0.5000 0.8975 1 Rh Rh4 4 0.1653 0.5000 0.5551 1 ]
ALEX_SCAN
agm003884582
CuSiAg
data_[Cu2Si2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7324] _cell_length_b [2.7324] _cell_length_c [11.3265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CuSiAg] _chemical_formula_sum '[Cu2 Si2 Ag2]' _cell_volume [84.5662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.3207 1 Si Si1 2 0.0000 0.0000 0.6835 1 Ag Ag2 2 0.0000 0.0000 0.9958 1 ]
ALEX_PBE
agm002173377
MgRhO4
data_[Mg4Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7925] _cell_length_b [8.6324] _cell_length_c [6.5889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgRhO4] _chemical_formula_sum '[Mg4 Rh4 O16]' _cell_volume [329.4677] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.3640 0.2500 1 O O2 8 0.0000 0.2398 0.0311 1 O O3 8 0.2293 0.0244 0.7500 1 ]
OQMD
744271
Ti2InIr
data_[Ti8In4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4345] _cell_length_b [6.4345] _cell_length_c [6.4345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ti2InIr] _chemical_formula_sum '[Ti8 In4 Ir4]' _cell_volume [266.4050] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm001429731
Ba2HfTeMo
data_[Ba2Hf1Te1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2317] _cell_length_b [6.2317] _cell_length_c [5.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2HfTeMo] _chemical_formula_sum '[Ba2 Hf1 Te1 Mo1]' _cell_volume [206.8179] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003974141
AlAs2Se
data_[Al2As4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6604] _cell_length_b [4.2658] _cell_length_c [10.8344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlAs2Se] _chemical_formula_sum '[Al2 As4 Se2]' _cell_volume [169.1726] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 As As1 4 0.0000 0.0000 0.3132 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003657541
ZrSc5Bi4
data_[Zr2Sc10Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6660] _cell_length_b [4.5438] _cell_length_c [7.1589] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrSc5Bi4] _chemical_formula_sum '[Zr2 Sc10 Bi8]' _cell_volume [545.4441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Sc Sc1 4 0.1397 0.0000 0.7313 1 Sc Sc2 4 0.2184 0.0000 0.3095 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0463 0.0000 0.2905 1 Bi Bi5 4 0.1715 0.5000 0.0121 1 ]
ALEX_PBE
agm004782769
Ce2PmNbN4
data_[Ce2Pm1Nb1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9808] _cell_length_b [3.4357] _cell_length_c [5.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1496] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2PmNbN4] _chemical_formula_sum '[Ce2 Pm1 Nb1 N4]' _cell_volume [116.2520] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ce Ce1 1 0.0000 0.5000 0.0000 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 Nb Nb3 1 0.5000 0.0000 0.0000 1 N N4 2 0.2621 0.0000 0.2260 1 N N5 2 0.2713 0.5000 0.7767 1 ]
ALEX_PBE
agm002394714
Al3SbTe
data_[Al3Sb1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3170] _cell_length_b [5.3170] _cell_length_c [5.3170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3SbTe] _chemical_formula_sum '[Al3 Sb1 Te1]' _cell_volume [150.3163] _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 3 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003884482
AgPBr2
data_[Ag1P1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7098] _cell_length_b [4.0295] _cell_length_c [7.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AgPBr2] _chemical_formula_sum '[Ag1 P1 Br2]' _cell_volume [112.3575] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.0000 0.5000 1 Br Br2 1 0.0000 0.5000 0.5000 1 Br Br3 1 0.5000 0.5000 0.0000 1 ]