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8.78k
ALEX_PBE
agm003642514
Pm5In4Sn
data_[Pm5In4Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6855] _cell_length_b [3.6855] _cell_length_c [20.9696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm5In4Sn] _chemical_formula_sum '[Pm5 In4 Sn1]' _cell_volume [284.8347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.1000 1 Pm Pm1 2 0.5000 0.5000 0.3004 1 Pm Pm2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.2016 1 In In4 2 0.0000 0.0000 0.4004 1 Sn Sn5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001036919
ErTeIr
data_[Er4Te4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [8.2509] _cell_length_b [8.2509] _cell_length_c [4.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [ErTeIr] _chemical_formula_sum '[Er4 Te4 Ir4]' _cell_volume [312.4623] _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 [ Er Er0 4 0.2161 0.3982 0.5000 1 Te Te1 4 0.0239 0.7030 0.0000 1 Ir Ir2 4 0.1741 0.7264 0.5000 1 ]
ALEX_PBE
agm004164987
Y2CuSe
data_[Y4Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1347] _cell_length_b [3.9710] _cell_length_c [10.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y2CuSe] _chemical_formula_sum '[Y4 Cu2 Se2]' _cell_volume [179.7060] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.7304 1 Y Y1 2 0.5000 0.0000 0.0130 1 Cu Cu2 2 0.0000 0.0000 0.4694 1 Se Se3 2 0.5000 0.0000 0.2872 1 ]
ALEX_PBE
agm005964002
Li5Zn2In
data_[Li10Zn4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0527] _cell_length_b [4.0527] _cell_length_c [16.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li5Zn2In] _chemical_formula_sum '[Li10 Zn4 In2]' _cell_volume [269.5853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.5000 0.1348 1 Li Li1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.2522 1 In In3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004433099
TcPt2W
data_[Tc2Pt4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.2804] _cell_length_b [2.7257] _cell_length_c [4.9141] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TcPt2W] _chemical_formula_sum '[Tc2 Pt4 W2]' _cell_volume [122.8478] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.4994 0.0000 0.5044 1 Pt Pt1 2 0.0049 0.0000 0.0088 1 Pt Pt2 2 0.2445 0.0000 0.7409 1 W W3 2 0.2513 0.5000 0.2459 1 ]
ALEX_SCAN
agm002230295
Ba2ScAuO6
data_[Ba8Sc4Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1612] _cell_length_b [8.1612] _cell_length_c [8.1612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2ScAuO6] _chemical_formula_sum '[Ba8 Sc4 Au4 O24]' _cell_volume [543.5779] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2549 1 ]
ALEX_PBE
agm001317548
YHoAgBi
data_[Y4Ho4Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4938] _cell_length_b [7.4938] _cell_length_c [7.4938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YHoAgBi] _chemical_formula_sum '[Y4 Ho4 Ag4 Bi4]' _cell_volume [420.8369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004787001
CaGe(HO2)2
data_[Ca2Ge2H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [4.3975] _cell_length_b [5.7659] _cell_length_c [6.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [CaGe(HO2)2] _chemical_formula_sum '[Ca2 Ge2 H4 O8]' _cell_volume [158.8396] _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 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.5000 0.1702 1 O O3 8 0.2265 0.3695 0.8236 1 ]
OQMD
1722817
HfHg(BO3)2
data_[Hf3Hg3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9718] _cell_length_b [4.9718] _cell_length_c [15.5159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HfHg(BO3)2] _chemical_formula_sum '[Hf3 Hg3 B6 O18]' _cell_volume [332.1555] _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 [ Hf Hf0 3 -0.0000 0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 B B2 6 0.0000 0.0000 0.2450 1 O O3 18 0.0384 0.4117 0.9111 1 ]
OQMD
455671
KGdHo2
data_[K4Gd4Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2799] _cell_length_b [8.2799] _cell_length_c [8.2799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KGdHo2] _chemical_formula_sum '[K4 Gd4 Ho8]' _cell_volume [567.6496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Ho Ho2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004115336
YOs2Ru
data_[Y1Os2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9118] _cell_length_b [2.9118] _cell_length_c [7.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YOs2Ru] _chemical_formula_sum '[Y1 Os2 Ru1]' _cell_volume [67.4939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.7496 1 Os Os1 1 0.0000 0.0000 0.0379 1 Ru Ru2 1 0.0000 0.0000 0.4636 1 Os Os3 1 0.5000 0.5000 0.2489 1 ]
ALEX_PBE
agm004298864
TaAg2Rh
data_[Ta2Ag4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8495] _cell_length_b [3.8495] _cell_length_c [8.9301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaAg2Rh] _chemical_formula_sum '[Ta2 Ag4 Rh2]' _cell_volume [132.3295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005207943
HfZrZnAu
data_[Hf2Zr2Zn2Au2] 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 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2491] _cell_length_b [3.3434] _cell_length_c [11.0016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfZrZnAu] _chemical_formula_sum '[Hf2 Zr2 Zn2 Au2]' _cell_volume [156.2961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.1648 1 Zr Zr1 2 0.5000 0.0000 0.8389 1 Zn Zn2 2 0.0000 0.0000 0.4248 1 Au Au3 2 0.5000 0.0000 0.5715 1 ]
ALEX_PBE
agm005879138
Dy(ScIn)2
data_[Dy2Sc4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2471] _cell_length_b [7.9918] _cell_length_c [6.4320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy(ScIn)2] _chemical_formula_sum '[Dy2 Sc4 In4]' _cell_volume [269.7170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.1704 0.5000 1 In In2 4 0.0000 0.5000 0.2639 1 ]
ALEX_SCAN
agm002639666
BW2Au
data_[B4W8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0533] _cell_length_b [6.0533] _cell_length_c [6.0533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BW2Au] _chemical_formula_sum '[B4 W8 Au4]' _cell_volume [221.8110] _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 [ B B0 4 0.0000 0.0000 0.0000 1 W W1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004017356
In2WCl
data_[In4W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2888] _cell_length_b [4.2888] _cell_length_c [8.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2WCl] _chemical_formula_sum '[In4 W2 Cl2]' _cell_volume [165.2460] _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 4 0.0000 0.5000 0.2500 1 W W1 2 0.0000 0.0000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005548115
Pd7W
data_[Pd14W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9636] _cell_length_b [3.9636] _cell_length_c [15.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pd7W] _chemical_formula_sum '[Pd14 W2]' _cell_volume [245.4697] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 8 0.0000 0.5000 0.1198 1 Pd Pd1 4 0.0000 0.0000 0.2523 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005084090
DyTmPuO6
data_[Dy2Tm2Pu2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6679] _cell_length_b [5.6679] _cell_length_c [9.4594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [DyTmPuO6] _chemical_formula_sum '[Dy2 Tm2 Pu2 O12]' _cell_volume [263.1731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.3333 0.6667 0.2500 1 Pu Pu2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0211 0.3554 0.6341 1 ]
ALEX_SCAN
agm001459659
GaSiHg2Sb
data_[Ga1Si1Hg2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0596] _cell_length_b [5.0596] _cell_length_c [4.7633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSiHg2Sb] _chemical_formula_sum '[Ga1 Si1 Hg2 Sb1]' _cell_volume [121.9365] _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 [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1575964
VIn2PbCl6
data_[V4In8Pb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5270] _cell_length_b [10.5270] _cell_length_c [10.5270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VIn2PbCl6] _chemical_formula_sum '[V4 In8 Pb4 Cl24]' _cell_volume [1166.5941] _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 [ V V0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2324 1 ]
ALEX_PBE
agm002945524
Cd2Si2Ge
data_[Cd4Si4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4642] _cell_length_b [3.4642] _cell_length_c [16.8944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd2Si2Ge] _chemical_formula_sum '[Cd4 Si4 Ge2]' _cell_volume [202.7409] _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 [ Cd Cd0 4 0.0000 0.0000 0.3971 1 Si Si1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005936110
Ac3Pm12Ho
data_[Ac3Pm12Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2389] _cell_length_b [5.2389] _cell_length_c [20.9257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac3Pm12Ho] _chemical_formula_sum '[Ac3 Pm12 Ho1]' _cell_volume [574.3379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.2470 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Pm Pm2 4 0.0000 0.5000 0.1194 1 Pm Pm3 4 0.0000 0.5000 0.3735 1 Pm Pm4 2 0.5000 0.5000 0.2459 1 Pm Pm5 1 0.5000 0.5000 0.0000 1 Pm Pm6 1 0.5000 0.5000 0.5000 1 Ho Ho7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004512819
Sr2Be3Ge4Pd
data_[Sr2Be3Ge4Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2093] _cell_length_b [4.2093] _cell_length_c [10.1807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Be3Ge4Pd] _chemical_formula_sum '[Sr2 Be3 Ge4 Pd1]' _cell_volume [180.3820] _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 2 0.0000 0.5000 0.2534 1 Be Be1 2 0.0000 0.5000 0.6263 1 Be Be2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.0000 0.5000 0.8639 1 Ge Ge4 1 0.0000 0.0000 0.5000 1 Ge Ge5 1 0.5000 0.5000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003142860
YScCd
data_[Y4Sc4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.1032] _cell_length_b [4.8813] _cell_length_c [6.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YScCd] _chemical_formula_sum '[Y4 Sc4 Cd4]' _cell_volume [306.7307] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.1198 0.5000 0.5932 1 Y Y1 2 0.2705 0.0000 0.3853 1 Sc Sc2 2 0.3199 0.0000 0.9257 1 Sc Sc3 2 0.4369 0.5000 0.2513 1 Cd Cd4 2 0.1167 0.5000 0.0699 1 Cd Cd5 2 0.4589 0.5000 0.7650 1 ]
ALEX_PBE
agm006070039
CeTm3Cu4
data_[Ce1Tm3Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8782] _cell_length_b [4.8782] _cell_length_c [6.8772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeTm3Cu4] _chemical_formula_sum '[Ce1 Tm3 Cu4]' _cell_volume [163.6536] _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 Tm Tm1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Cu Cu4 4 0.0000 0.5000 0.2408 1 ]
ALEX_PBE
agm001266243
PrTeCl
data_[Pr1Te1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.8329] _cell_length_b [4.8329] _cell_length_c [4.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrTeCl] _chemical_formula_sum '[Pr1 Te1 Cl1]' _cell_volume [87.6228] _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 0.0000 1 Te Te1 1 0.6667 0.3333 0.5000 1 Cl Cl2 1 0.3333 0.6667 0.0000 1 ]
OQMD
301684
Np3C
data_[Np6C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0330] _cell_length_b [4.0330] _cell_length_c [7.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Np3C] _chemical_formula_sum '[Np6 C2]' _cell_volume [122.1094] _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 4 0.0000 0.5000 0.2500 1 Np Np1 2 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003500216
Cu(PdCl3)2
data_[Cu2Pd4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7379] _cell_length_b [12.0429] _cell_length_c [6.2087] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu(PdCl3)2] _chemical_formula_sum '[Cu2 Pd4 Cl12]' _cell_volume [492.5300] _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 0.5000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.5000 1 Cl Cl2 8 0.2495 0.3669 0.2001 1 Cl Cl3 4 0.0000 0.3575 0.5000 1 ]
ALEX_PBE
agm001326028
CaErZnCd
data_[Ca4Er4Zn4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3704] _cell_length_b [7.3704] _cell_length_c [7.3704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaErZnCd] _chemical_formula_sum '[Ca4 Er4 Zn4 Cd4]' _cell_volume [400.3867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004913799
ThIn(GaI4)2
data_[Th1In1Ga2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3836] _cell_length_b [9.3475] _cell_length_c [7.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1521] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ThIn(GaI4)2] _chemical_formula_sum '[Th1 In1 Ga2 I8]' _cell_volume [538.8059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.5000 0.0000 1 Ga Ga2 2 0.5000 0.2671 0.5000 1 I I3 4 0.2289 0.2401 0.8399 1 I I4 2 0.2535 0.0000 0.3191 1 I I5 2 0.2604 0.5000 0.3162 1 ]
OQMD
426459
Mg3Cl2
data_[Mg18Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.2893] _cell_length_b [7.2893] _cell_length_c [17.7304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Mg3Cl2] _chemical_formula_sum '[Mg18 Cl12]' _cell_volume [815.8782] _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 [ Mg Mg0 18 0.0000 0.4930 0.2500 1 Cl Cl1 12 0.0000 0.0000 0.3371 1 ]
JARVIS-DFT
JVASP-157071
CaYb2In
data_[Ca4Yb8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8631] _cell_length_b [7.8631] _cell_length_c [7.8631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaYb2In] _chemical_formula_sum '[Ca4 Yb8 In4]' _cell_volume [486.1608] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006008026
Pm10DyTm4
data_[Pm20Dy2Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.2530] _cell_length_b [12.2530] _cell_length_c [7.7393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pm10DyTm4] _chemical_formula_sum '[Pm20 Dy2 Tm8]' _cell_volume [1161.9495] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 16 0.0998 0.7991 0.2504 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Tm Tm3 8 0.1002 0.2997 0.5000 1 ]
ALEX_PBE
agm003626095
CaNdPt2
data_[Ca2Nd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4263] _cell_length_b [3.9720] _cell_length_c [10.8468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaNdPt2] _chemical_formula_sum '[Ca2 Nd2 Pt4]' _cell_volume [190.6989] _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 0.5000 0.0000 0.9811 1 Nd Nd1 2 0.0000 0.0000 0.2624 1 Pt Pt2 2 0.0000 0.0000 0.5393 1 Pt Pt3 2 0.5000 0.0000 0.7037 1 ]
ALEX_PBE
agm005057588
Pr4SnPbC
data_[Pr16Sn4Pb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1581] _cell_length_b [16.7796] _cell_length_c [7.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr4SnPbC] _chemical_formula_sum '[Pr16 Sn4 Pb4 C4]' _cell_volume [859.0435] _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 8 0.2500 0.2500 0.0000 1 Pr Pr1 4 0.0000 0.0886 0.7500 1 Pr Pr2 4 0.0000 0.4133 0.7500 1 Sn Sn3 4 0.0000 0.3884 0.2500 1 Pb Pb4 4 0.0000 0.1094 0.2500 1 C C5 4 0.0000 0.2498 0.7500 1 ]
ALEX_PBE
agm003361887
La4Ge2Cl5
data_[La8Ge4Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.5555] _cell_length_b [4.2490] _cell_length_c [8.2080] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4Ge2Cl5] _chemical_formula_sum '[La8 Ge4 Cl10]' _cell_volume [804.8882] _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 0.0064 0.0000 0.2696 1 La La1 4 0.1632 0.5000 0.4623 1 Ge Ge2 4 0.0528 0.5000 0.5442 1 Cl Cl3 4 0.1287 0.0000 0.2248 1 Cl Cl4 4 0.2261 0.0000 0.6696 1 Cl Cl5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005194378
TbPrThCd
data_[Tb1Pr1Th1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6488] _cell_length_b [3.6488] _cell_length_c [9.0563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbPrThCd] _chemical_formula_sum '[Tb1 Pr1 Th1 Cd1]' _cell_volume [120.5709] _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 0.0000 0.0000 0.5527 1 Pr Pr1 1 0.0000 0.0000 0.0862 1 Th Th2 1 0.5000 0.5000 0.8138 1 Cd Cd3 1 0.5000 0.5000 0.3320 1 ]
ALEX_PBE
agm001208153
LuGeRu2
data_[Lu1Ge1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4095] _cell_length_b [4.4095] _cell_length_c [3.2707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuGeRu2] _chemical_formula_sum '[Lu1 Ge1 Ru2]' _cell_volume [63.5961] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001173695
LuCr4Mo
data_[Lu4Cr16Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0203] _cell_length_b [7.0203] _cell_length_c [7.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCr4Mo] _chemical_formula_sum '[Lu4 Cr16 Mo4]' _cell_volume [345.9872] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Cr Cr1 16 0.1255 0.1255 0.3745 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005052688
DyPuCuSe4
data_[Dy2Pu2Cu2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0637] _cell_length_b [5.7656] _cell_length_c [8.1613] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [DyPuCuSe4] _chemical_formula_sum '[Dy2 Pu2 Cu2 Se8]' _cell_volume [318.5815] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.2334 0.7500 0.4328 1 Pu Pu1 2 0.2353 0.7500 0.9370 1 Cu Cu2 2 0.2366 0.2500 0.1821 1 Se Se3 4 0.4840 0.0086 0.7401 1 Se Se4 2 0.0712 0.2500 0.3995 1 Se Se5 2 0.0737 0.2500 0.8843 1 ]
ALEX_PBE
agm002401072
HfAsOs3
data_[Hf1As1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5022] _cell_length_b [4.5022] _cell_length_c [4.5022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfAsOs3] _chemical_formula_sum '[Hf1 As1 Os3]' _cell_volume [91.2585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003760116
MgSc5Ga
data_[Mg4Sc20Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9433] _cell_length_b [5.9425] _cell_length_c [10.5009] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1517] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MgSc5Ga] _chemical_formula_sum '[Mg4 Sc20 Ga4]' _cell_volume [659.1346] _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 0.2239 0.2500 1 Sc Sc1 8 0.1421 0.4060 0.0490 1 Sc Sc2 8 0.2364 0.1033 0.6581 1 Sc Sc3 4 0.0000 0.2701 0.7500 1 Ga Ga4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005876737
PuZn2Cu3
data_[Pu4Zn8Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.5697] _cell_length_b [8.1451] _cell_length_c [5.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PuZn2Cu3] _chemical_formula_sum '[Pu4 Zn8 Cu12]' _cell_volume [396.9949] _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 0.1822 0.7500 1 Zn Zn1 8 0.2240 0.5000 0.0000 1 Cu Cu2 8 0.1734 0.2289 0.2500 1 Cu Cu3 4 0.0000 0.4453 0.2500 1 ]
ALEX_PBE
agm003518004
Pm8DyTm2
data_[Pm16Dy2Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7740] _cell_length_b [6.7535] _cell_length_c [6.6803] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1309] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8DyTm2] _chemical_formula_sum '[Pm16 Dy2 Tm4]' _cell_volume [744.9677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0874 0.2617 0.4057 1 Pm Pm1 4 0.0940 0.5000 0.9130 1 Pm Pm2 4 0.2445 0.0000 0.3196 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.1979 0.0000 0.8064 1 ]
OQMD
1042999
TiCo2Ge
data_[Ti2Co4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0701] _cell_length_b [4.0701] _cell_length_c [7.2000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiCo2Ge] _chemical_formula_sum '[Ti2 Co4 Ge2]' _cell_volume [103.2931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.3333 0.6667 0.5905 1 Ge Ge2 2 0.3333 0.6667 0.2500 1 ]
QE_TB
JQE-805865
TcN2
data_[Tc1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.3242] _cell_length_b [2.5454] _cell_length_c [3.1818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TcN2] _chemical_formula_sum '[Tc1 N2]' _cell_volume [18.8235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.6000 1 N N1 1 0.0000 0.0000 0.0000 1 N N2 1 0.6000 0.0000 0.0000 1 ]
MP
mp-19801
EuRhO3
data_[Eu4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8369] _cell_length_b [7.8181] _cell_length_c [5.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [EuRhO3] _chemical_formula_sum '[Eu4 Rh4 O12]' _cell_volume [247.0009] _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 [ Eu Eu0 4 0.0753 0.7500 0.0248 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1962 0.0532 0.8133 1 O O3 4 0.0357 0.2500 0.3894 1 ]
ALEX_PBE
agm002859953
TlRuN2
data_[Tl4Ru4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8564] _cell_length_b [5.8564] _cell_length_c [8.1262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlRuN2] _chemical_formula_sum '[Tl4 Ru4 N8]' _cell_volume [278.7091] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.0000 0.0000 0.5000 1 N N2 8 0.1009 0.2500 0.6250 1 ]
ALEX_PBE
agm001393628
CaAcTbTl
data_[Ca4Ac4Tb4Tl4] 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 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1486] _cell_length_b [8.1486] _cell_length_c [8.1486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAcTbTl] _chemical_formula_sum '[Ca4 Ac4 Tb4 Tl4]' _cell_volume [541.0556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Ac Ac2 4 0.2500 0.2500 0.2500 1 Tl Tl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003868415
TaSiSe
data_[Ta1Si1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2491] _cell_length_b [3.2491] _cell_length_c [5.9117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaSiSe] _chemical_formula_sum '[Ta1 Si1 Se1]' _cell_volume [54.0461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3333 0.6667 0.6710 1 Si Si1 1 0.6667 0.3333 0.3535 1 Se Se2 1 0.0000 0.0000 0.9754 1 ]
ALEX_PBE
agm003420866
Pm3GeRh2
data_[Pm3Ge1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4900] _cell_length_b [3.4900] _cell_length_c [11.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3GeRh2] _chemical_formula_sum '[Pm3 Ge1 Rh2]' _cell_volume [136.2257] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.3183 1 Pm Pm1 1 0.5000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.1585 1 ]
ALEX_PBE
agm002341456
U2In3Au
data_[U4In6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1246] _cell_length_b [6.1246] _cell_length_c [8.6537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [U2In3Au] _chemical_formula_sum '[U4 In6 Au2]' _cell_volume [281.1147] _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 4 0.3333 0.6667 0.3987 1 In In1 6 0.1728 0.3456 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002454009
CoW3I
data_[Co1W3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5734] _cell_length_b [4.5734] _cell_length_c [4.5734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoW3I] _chemical_formula_sum '[Co1 W3 I1]' _cell_volume [95.6557] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 W W1 3 0.0000 0.0000 0.5000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
OQMD
407263
CsPa2Cr
data_[Cs4Pa8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2720] _cell_length_b [7.2720] _cell_length_c [7.2720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsPa2Cr] _chemical_formula_sum '[Cs4 Pa8 Cr4]' _cell_volume [384.5654] _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 4 0.0000 0.0000 0.0000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003603661
TbYCo
data_[Tb4Y4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4872] _cell_length_b [15.3709] _cell_length_c [5.2066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbYCo] _chemical_formula_sum '[Tb4 Y4 Co4]' _cell_volume [279.0843] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2922 0.2500 1 Y Y1 4 0.0000 0.4315 0.7500 1 Co Co2 4 0.0000 0.0731 0.7500 1 ]
OQMD
517650
GdTmNp2
data_[Gd4Tm4Np8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6917] _cell_length_b [7.6917] _cell_length_c [7.6917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdTmNp2] _chemical_formula_sum '[Gd4 Tm4 Np8]' _cell_volume [455.0600] _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 Tm Tm1 4 0.0000 0.0000 0.0000 1 Np Np2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005095451
KInAgBr6
data_[K1In1Ag1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.1421] _cell_length_b [7.1421] _cell_length_c [7.2262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KInAgBr6] _chemical_formula_sum '[K1 In1 Ag1 Br6]' _cell_volume [319.2185] _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 0.3333 0.6667 0.0000 1 In In1 1 0.6667 0.3333 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Br Br3 6 0.3403 0.0468 0.7207 1 ]
ALEX_PBE
agm001268564
EuFeC
data_[Eu1Fe1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3468] _cell_length_b [3.3468] _cell_length_c [4.4867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [EuFeC] _chemical_formula_sum '[Eu1 Fe1 C1]' _cell_volume [43.5240] _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 [ Eu Eu0 1 0.6667 0.3333 0.0000 1 Fe Fe1 1 0.3333 0.6667 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004043481
MgP2Au
data_[Mg2P4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8027] _cell_length_b [3.8027] _cell_length_c [9.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgP2Au] _chemical_formula_sum '[Mg2 P4 Au2]' _cell_volume [138.3670] _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 0.0000 0.0000 1 P P1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005553549
Er2Cu2Si3
data_[Er8Cu8Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1370] _cell_length_b [17.4768] _cell_length_c [6.5701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er2Cu2Si3] _chemical_formula_sum '[Er8 Cu8 Si12]' _cell_volume [475.0232] _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 [ Er Er0 4 0.0000 0.3429 0.7500 1 Er Er1 4 0.0000 0.4487 0.2500 1 Si Si2 8 0.0000 0.0619 0.0686 1 Cu Cu3 8 0.0000 0.1896 0.5593 1 Si Si4 4 0.0000 0.2778 0.2500 1 ]
ALEX_PBE
agm002296862
YbCdNi
data_[Yb4Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0548] _cell_length_b [4.1202] _cell_length_c [8.3128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbCdNi] _chemical_formula_sum '[Yb4 Cd4 Ni4]' _cell_volume [241.6293] _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 [ Yb Yb0 4 0.0307 0.2500 0.1787 1 Cd Cd1 4 0.1473 0.2500 0.5602 1 Ni Ni2 4 0.2373 0.7500 0.3655 1 ]
ALEX_PBE
agm005121482
NaSr2Ac
data_[Na3Sr6Ac3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1098] _cell_length_b [4.1098] _cell_length_c [39.3381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaSr2Ac] _chemical_formula_sum '[Na3 Sr6 Ac3]' _cell_volume [575.4175] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.6666 1 Sr Sr1 3 0.0000 0.0000 0.0825 1 Sr Sr2 3 0.0000 0.0000 0.2508 1 Ac Ac3 3 0.0000 0.0000 0.5001 1 ]
MP
mp-1185797
Mg3Te
data_[Mg6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2787] _cell_length_b [4.2787] _cell_length_c [10.5650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg3Te] _chemical_formula_sum '[Mg6 Te2]' _cell_volume [193.4177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005177169
CaPa2OsN5
data_[Ca4Pa8Os4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6011] _cell_length_b [6.6011] _cell_length_c [11.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CaPa2OsN5] _chemical_formula_sum '[Ca4 Pa8 Os4 N20]' _cell_volume [509.9555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.2500 1 Pa Pa1 8 0.1840 0.3160 0.0000 1 Os Os2 4 0.0000 0.5000 0.2500 1 N N3 16 0.1413 0.3587 0.6285 1 N N4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001442235
La2InAsOs
data_[La2In1As1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7511] _cell_length_b [5.7511] _cell_length_c [4.5407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2InAsOs] _chemical_formula_sum '[La2 In1 As1 Os1]' _cell_volume [150.1852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005971482
La2SnPb5
data_[La4Sn2Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.9141] _cell_length_b [13.8349] _cell_length_c [5.0334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [La2SnPb5] _chemical_formula_sum '[La4 Sn2 Pb10]' _cell_volume [481.4745] _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 0.2451 0.8772 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0029 0.2488 0.0000 1 Pb Pb3 4 0.2483 0.6253 0.5000 1 Pb Pb4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004926860
Sr2SiAsPd6
data_[Sr4Si2As2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 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 [11.9800] _cell_length_b [5.8229] _cell_length_c [7.7916] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2SiAsPd6] _chemical_formula_sum '[Sr4 Si2 As2 Pd12]' _cell_volume [422.0161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2494 0.0000 0.2918 1 Si Si1 2 0.0000 0.5000 0.0000 1 As As2 2 0.0000 0.0000 0.5000 1 Pd Pd3 8 0.0291 0.2553 0.7824 1 Pd Pd4 4 0.2466 0.5000 0.1486 1 ]
ALEX_PBE
agm003779248
TlAsPt2
data_[Tl1As1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.9637] _cell_length_b [4.5741] _cell_length_c [4.7985] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1716] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TlAsPt2] _chemical_formula_sum '[Tl1 As1 Pt2]' _cell_volume [85.0430] _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 0.5421 0.0000 0.4655 1 As As1 1 0.1963 0.5000 0.8593 1 Pt Pt2 1 0.0055 0.0000 0.9811 1 Pt Pt3 1 0.7560 0.5000 0.1941 1 ]
ALEX_PBE
agm003388705
Ho2ErGa2
data_[Ho8Er4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.1022] _cell_length_b [10.9169] _cell_length_c [6.1407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ho2ErGa2] _chemical_formula_sum '[Ho8 Er4 Ga8]' _cell_volume [543.1534] _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 0.1315 0.3495 0.0000 1 Er Er1 4 0.0000 0.0000 0.2500 1 Ga Ga2 8 0.2278 0.3888 0.5000 1 ]
ALEX_PBE
agm004257977
KTa2Re
data_[K2Ta4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9117] _cell_length_b [5.7127] _cell_length_c [10.7624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KTa2Re] _chemical_formula_sum '[K2 Ta4 Re2]' _cell_volume [179.0182] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.3006 1 Re Re2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004427558
MnAl2Au
data_[Mn2Al4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9782] _cell_length_b [3.9782] _cell_length_c [7.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MnAl2Au] _chemical_formula_sum '[Mn2 Al4 Au2]' _cell_volume [111.2662] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002186901
ScSi3Rh
data_[Sc4Si12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9178] _cell_length_b [21.5155] _cell_length_c [3.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScSi3Rh] _chemical_formula_sum '[Sc4 Si12 Rh4]' _cell_volume [324.8174] _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 0.1733 0.0000 1 Si Si1 4 0.0000 0.0544 0.5000 1 Si Si2 4 0.0000 0.2805 0.5000 1 Si Si3 4 0.0000 0.4461 0.0000 1 Rh Rh4 4 0.0000 0.3869 0.5000 1 ]
OQMD
1012539
BeTlSiRh
data_[Be4Tl4Si4Rh4] 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 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2879] _cell_length_b [6.2879] _cell_length_c [6.2879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTlSiRh] _chemical_formula_sum '[Be4 Tl4 Si4 Rh4]' _cell_volume [248.6138] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Si Si2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1271463
CaTePdO
data_[Ca4Te4Pd4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.7320] _cell_length_b [12.5823] _cell_length_c [7.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CaTePdO] _chemical_formula_sum '[Ca4 Te4 Pd4 O4]' _cell_volume [332.6938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0680 0.3012 1 Te Te1 4 0.0000 0.3038 0.1018 1 Pd Pd2 4 0.0000 0.3288 0.4957 1 O O3 4 0.0000 0.0652 0.9939 1 ]
ALEX_PBE
agm004994434
TbPr2YEr
data_[Tb4Pr8Y4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.4002] _cell_length_b [11.6643] _cell_length_c [7.3083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbPr2YEr] _chemical_formula_sum '[Tb4 Pr8 Y4 Er4]' _cell_volume [716.0799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.4690 0.7500 1 Pr Pr1 8 0.1950 0.0000 0.0000 1 Y Y2 4 0.0000 0.2466 0.2500 1 Er Er3 4 0.0000 0.2088 0.7500 1 ]
ALEX_PBE
agm001334797
GdHoZnSn
data_[Gd4Ho4Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3558] _cell_length_b [7.3558] _cell_length_c [7.3558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdHoZnSn] _chemical_formula_sum '[Gd4 Ho4 Zn4 Sn4]' _cell_volume [398.0033] _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 Ho Ho1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005728910
K2SiTe3
data_[K16Si8Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0523] _cell_length_b [16.5635] _cell_length_c [17.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2SiTe3] _chemical_formula_sum '[K16 Si8 Te24]' _cell_volume [2071.3476] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1433 0.1909 0.8694 1 K K1 8 0.2135 0.4490 0.5651 1 Si Si2 8 0.2316 0.4749 0.8318 1 Te Te3 8 0.1207 0.3906 0.3745 1 Te Te4 8 0.1803 0.1240 0.0678 1 Te Te5 4 0.0000 0.0347 0.7500 1 Te Te6 4 0.0000 0.3887 0.7500 1 ]
ALEX_PBE
agm002012239
TbPuCl2
data_[Tb3Pu3Cl6] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6572] _cell_length_b [3.6572] _cell_length_c [28.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbPuCl2] _chemical_formula_sum '[Tb3 Pu3 Cl6]' _cell_volume [330.0864] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Pu Pu1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.0958 1 ]
ALEX_PBE
agm002953347
Al2CrGa2
data_[Al4Cr2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5705] _cell_length_b [6.5705] _cell_length_c [3.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Al2CrGa2] _chemical_formula_sum '[Al4 Cr2 Ga4]' _cell_volume [157.5481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1631 0.6631 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1438 0.3562 0.0000 1 ]
OQMD
409988
Y2ErIn
data_[Y8Er4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6642] _cell_length_b [7.6642] _cell_length_c [7.6642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2ErIn] _chemical_formula_sum '[Y8 Er4 In4]' _cell_volume [450.1997] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005171233
PrZn5Ni2Pd
data_[Pr1Zn5Ni2Pd1] 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 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6632] _cell_length_b [4.6632] _cell_length_c [7.0307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrZn5Ni2Pd] _chemical_formula_sum '[Pr1 Zn5 Ni2 Pd1]' _cell_volume [152.8864] _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 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.1928 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ni Ni3 2 0.5000 0.5000 0.1671 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 ]
OQMD
1127795
TaHg2Mo
data_[Ta4Hg8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7013] _cell_length_b [6.7013] _cell_length_c [6.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaHg2Mo] _chemical_formula_sum '[Ta4 Hg8 Mo4]' _cell_volume [300.9430] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002650664
SbPb2C
data_[Sb4Pb8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1868] _cell_length_b [7.1868] _cell_length_c [7.1868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SbPb2C] _chemical_formula_sum '[Sb4 Pb8 C4]' _cell_volume [371.1931] _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 [ Sb Sb0 4 0.0000 0.0000 0.5000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003702255
AcY12Er7
data_[Ac3Y36Er21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1565] _cell_length_b [12.1565] _cell_length_c [15.6727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AcY12Er7] _chemical_formula_sum '[Ac3 Y36 Er21]' _cell_volume [2005.8231] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Y Y1 18 0.0094 0.5687 0.7120 1 Y Y2 18 0.0538 0.4656 0.0861 1 Er Er3 18 0.0461 0.8577 0.7994 1 Er Er4 3 -0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001610877
TiAlCo2H
data_[Ti1Al1Co2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7824] _cell_length_b [3.7824] _cell_length_c [3.6622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiAlCo2H] _chemical_formula_sum '[Ti1 Al1 Co2 H1]' _cell_volume [52.3934] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002536018
ScIrN3
data_[Sc1Ir1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8326] _cell_length_b [3.8326] _cell_length_c [3.8326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScIrN3] _chemical_formula_sum '[Sc1 Ir1 N3]' _cell_volume [56.2982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003535614
Na(AgPb4)2
data_[Na2Ag4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2295] _cell_length_b [13.0382] _cell_length_c [5.5673] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na(AgPb4)2] _chemical_formula_sum '[Na2 Ag4 Pb16]' _cell_volume [649.8842] _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 [ Na Na0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.3294 0.5000 1 Pb Pb2 8 0.1975 0.1300 0.6083 1 Pb Pb3 4 0.0000 0.2539 0.0000 1 Pb Pb4 4 0.1366 0.5000 0.8428 1 ]
ALEX_PBE
agm005050085
BaTmGaO4
data_[Ba2Tm2Ga2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7216] _cell_length_b [5.8241] _cell_length_c [7.2303] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaTmGaO4] _chemical_formula_sum '[Ba2 Tm2 Ga2 O8]' _cell_volume [228.4370] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2156 0.7500 0.9356 1 Tm Tm1 2 0.3102 0.7500 0.4637 1 Ga Ga2 2 0.2367 0.2500 0.6639 1 O O3 4 0.4735 0.0144 0.6929 1 O O4 2 0.0060 0.2500 0.4213 1 O O5 2 0.0392 0.2500 0.8241 1 ]
ALEX_SCAN
agm005476013
ScCl
data_[Sc6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.3647] _cell_length_b [3.3422] _cell_length_c [6.4586] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ScCl] _chemical_formula_sum '[Sc6 Cl6]' _cell_volume [230.1520] _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 [ Sc Sc0 2 0.0038 0.0000 0.9094 1 Sc Sc1 2 0.0762 0.0000 0.5105 1 Sc Sc2 2 0.2520 0.5000 0.0154 1 Cl Cl3 2 0.1274 0.5000 0.2530 1 Cl Cl4 2 0.3180 0.0000 0.7860 1 Cl Cl5 2 0.3893 0.0000 0.3590 1 ]
ALEX_PBE
agm004895421
CsCa(GaI4)2
data_[Cs3Ca3Ga6I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.5798] _cell_length_b [7.5798] _cell_length_c [33.1295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsCa(GaI4)2] _chemical_formula_sum '[Cs3 Ca3 Ga6 I24]' _cell_volume [1648.3808] _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 3 0.0000 0.0000 0.5000 1 Ca Ca1 3 0.0000 -0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.2528 1 I I3 18 0.0050 0.3235 0.6100 1 I I4 6 0.0000 0.0000 0.1733 1 ]
OQMD
1212720
Sc2In2Au
data_[Sc4In4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1024] _cell_length_b [4.1024] _cell_length_c [13.0357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2In2Au] _chemical_formula_sum '[Sc4 In4 Au2]' _cell_volume [219.3818] _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 4 0.0000 0.0000 0.4089 1 In In1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005695005
Na3Sn8Pb3
data_[Na6Sn16Pb6] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3884] _cell_length_b [11.9151] _cell_length_c [13.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na3Sn8Pb3] _chemical_formula_sum '[Na6 Sn16 Pb6]' _cell_volume [851.4086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.2798 1 Na Na1 2 0.0000 0.5000 0.0000 1 Sn Sn2 8 0.0000 0.1280 0.3578 1 Sn Sn3 8 0.0000 0.2359 0.1488 1 Pb Pb4 4 0.0000 0.3385 0.5000 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002369083
Ca2HgPt2
data_[Ca4Hg2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4771] _cell_length_b [5.8037] _cell_length_c [8.3521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2HgPt2] _chemical_formula_sum '[Ca4 Hg2 Pt4]' _cell_volume [217.0200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2015 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.2242 0.5000 1 ]
ALEX_PBE
agm004947639
TmTiCr2O6
data_[Tm1Ti1Cr2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2068] _cell_length_b [5.2766] _cell_length_c [5.6072] _cell_angle_alpha [63.7186] _cell_angle_beta [89.8746] _cell_angle_gamma [60.7929] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TmTiCr2O6] _chemical_formula_sum '[Tm1 Ti1 Cr2 O6]' _cell_volume [115.9789] _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 [ Tm Tm0 1 0.7973 0.4004 0.4144 1 Ti Ti1 1 0.3131 0.3744 0.9496 1 Cr Cr2 1 0.0125 0.9747 0.0362 1 Cr Cr3 1 0.5164 0.9577 0.5622 1 O O4 1 0.1178 0.5043 0.2208 1 O O5 1 0.2303 0.8271 0.7698 1 O O6 1 0.3838 0.8952 0.2459 1 O O7 1 0.6073 0.1705 0.7678 1 O O8 1 0.7173 0.1438 0.2438 1 O O9 1 0.9658 0.4287 0.7743 1 ]
ALEX_PBE
agm005695477
Nd6Si2Sn
data_[Nd24Si8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7733] _cell_length_b [10.0946] _cell_length_c [10.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6Si2Sn] _chemical_formula_sum '[Nd24 Si8 Sn4]' _cell_volume [1050.4029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.2064 0.2619 1 Nd Nd1 8 0.2064 0.5000 0.3196 1 Nd Nd2 8 0.2220 0.3121 0.0000 1 Si Si3 4 0.0000 0.3777 0.5000 1 Si Si4 4 0.0000 0.5000 0.1117 1 Sn Sn5 2 0.0000 0.0000 0.0000 1 Sn Sn6 2 0.0000 0.0000 0.5000 1 ]
OQMD
1103799
CsAu
data_[Cs4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3321] _cell_length_b [7.3321] _cell_length_c [7.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsAu] _chemical_formula_sum '[Cs4 Au4]' _cell_volume [394.1737] _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 4 0.0000 0.0000 0.5000 1 Au Au1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003352230
Tb3Ga2Ni7
data_[Tb9Ga6Ni21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1588] _cell_length_b [5.1588] _cell_length_c [23.8687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Ga2Ni7] _chemical_formula_sum '[Tb9 Ga6 Ni21]' _cell_volume [550.1229] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1408 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.3321 1 Ni Ni3 18 0.0034 0.5017 0.0823 1 Ni Ni4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001565863
InAgHgSe2
data_[In1Ag1Hg1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3076] _cell_length_b [5.3076] _cell_length_c [5.4917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAgHgSe2] _chemical_formula_sum '[In1 Ag1 Hg1 Se2]' _cell_volume [154.7051] _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 [ In In0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003022102
Ba2Te2Pb
data_[Ba4Te4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2252] _cell_length_b [9.2252] _cell_length_c [4.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Te2Pb] _chemical_formula_sum '[Ba4 Te4 Pb2]' _cell_volume [392.5427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1541 0.6541 0.5000 1 Te Te1 4 0.1535 0.3465 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003781972
CrFe2Ir
data_[Cr1Fe2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6286] _cell_length_b [3.6375] _cell_length_c [5.2100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrFe2Ir] _chemical_formula_sum '[Cr1 Fe2 Ir1]' _cell_volume [49.8153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.5000 0.5000 1 Fe Fe1 2 0.5000 0.0000 0.2577 1 Ir Ir2 1 0.0000 0.5000 0.0000 1 ]