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8.78k
ALEX_PBE
agm001140847
PaIn2Au
data_[Pa1In2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1560] _cell_length_b [3.1560] _cell_length_c [9.0152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaIn2Au] _chemical_formula_sum '[Pa1 In2 Au1]' _cell_volume [89.7959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.0000 0.2242 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
OQMD
1497307
Tm3Mg3AlAu2
data_[Tm3Mg3Al1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5048] _cell_length_b [7.5048] _cell_length_c [4.1533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Mg3AlAu2] _chemical_formula_sum '[Tm3 Mg3 Al1 Au2]' _cell_volume [202.5813] _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 3 0.0000 0.5817 0.0000 1 Mg Mg1 3 0.0000 0.2486 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 Au Au3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004896012
NdCo(SeO4)2
data_[Nd1Co1Se2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6511] _cell_length_b [5.6511] _cell_length_c [6.4581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NdCo(SeO4)2] _chemical_formula_sum '[Nd1 Co1 Se2 O8]' _cell_volume [178.6106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.3333 0.6667 0.7760 1 O O3 6 0.1474 0.2948 0.8053 1 O O4 2 0.3333 0.6667 0.5169 1 ]
ALEX_PBE
agm001679785
YBeAsBr2
data_[Y1Be1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5800] _cell_length_b [4.5800] _cell_length_c [5.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBeAsBr2] _chemical_formula_sum '[Y1 Be1 As1 Br2]' _cell_volume [111.7739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004050542
CaCdNi2
data_[Ca2Cd2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2373] _cell_length_b [4.5104] _cell_length_c [9.5320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaCdNi2] _chemical_formula_sum '[Ca2 Cd2 Ni4]' _cell_volume [139.1833] _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 0.4903 1 Cd Cd1 2 0.0000 0.5000 0.2744 1 Ni Ni2 2 0.0000 0.0000 0.0209 1 Ni Ni3 2 0.0000 0.5000 0.7145 1 ]
ALEX_PBE
agm005422025
Ba4AlCo
data_[Ba16Al4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.0204] _cell_length_b [10.0204] _cell_length_c [10.0204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4AlCo] _chemical_formula_sum '[Ba16 Al4 Co4]' _cell_volume [1006.1470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1252 0.1252 0.6252 1 Al Al1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-156698
CaPr
data_[Ca3Pr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7008] _cell_length_b [3.7008] _cell_length_c [18.6404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaPr] _chemical_formula_sum '[Ca3 Pr3]' _cell_volume [221.0908] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Pr Pr1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001266088
UTeAu
data_[U1Te1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7671] _cell_length_b [4.7671] _cell_length_c [3.9628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [UTeAu] _chemical_formula_sum '[U1 Te1 Au1]' _cell_volume [77.9886] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.6667 0.3333 0.7269 1 Te Te1 1 0.3333 0.6667 0.2892 1 Au Au2 1 0.0000 0.0000 0.9839 1 ]
OQMD
379947
AcCdAs2
data_[Ac4Cd4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3428] _cell_length_b [7.3428] _cell_length_c [7.3428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcCdAs2] _chemical_formula_sum '[Ac4 Cd4 As8]' _cell_volume [395.8941] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001820655
Rb12As5I3
data_[Rb96As40I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [21.0833] _cell_length_b [21.0833] _cell_length_c [21.0833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Rb12As5I3] _chemical_formula_sum '[Rb96 As40 I24]' _cell_volume [9371.6369] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 96 0.0273 0.4371 0.1461 1 As As1 24 0.0000 0.2500 0.3750 1 As As2 16 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.2500 0.1250 1 ]
OQMD
1475612
Dy(NiRh)2
data_[Dy2Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9068] _cell_length_b [3.9068] _cell_length_c [10.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy(NiRh)2] _chemical_formula_sum '[Dy2 Ni4 Rh4]' _cell_volume [160.7661] _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 Ni Ni1 4 0.0000 0.0000 0.3947 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002585810
Cu3NiS
data_[Cu3Ni1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2496] _cell_length_b [4.2496] _cell_length_c [4.2496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cu3NiS] _chemical_formula_sum '[Cu3 Ni1 S1]' _cell_volume [76.7444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004824235
Ca2TmMgSe4
data_[Ca2Tm1Mg1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0846] _cell_length_b [4.0598] _cell_length_c [7.1031] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ca2TmMgSe4] _chemical_formula_sum '[Ca2 Tm1 Mg1 Se4]' _cell_volume [192.5768] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.0000 0.5000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Mg Mg3 1 0.5000 0.0000 0.0000 1 Se Se4 2 0.2630 0.0000 0.2502 1 Se Se5 2 0.2697 0.5000 0.7615 1 ]
ALEX_PBE
agm004254444
MgOs2Se
data_[Mg1Os2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8897] _cell_length_b [3.8310] _cell_length_c [5.9413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgOs2Se] _chemical_formula_sum '[Mg1 Os2 Se1]' _cell_volume [65.7737] _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 [ Mg Mg0 1 0.5000 0.0000 0.7688 1 Os Os1 1 0.0000 0.5000 0.0324 1 Os Os2 1 0.5000 0.0000 0.2419 1 Se Se3 1 0.0000 0.5000 0.4569 1 ]
ALEX_PBE
agm003584784
La3Dy7Tm
data_[La3Dy7Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.0946] _cell_length_b [7.0946] _cell_length_c [8.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [La3Dy7Tm] _chemical_formula_sum '[La3 Dy7 Tm1]' _cell_volume [382.2621] _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 3 0.0003 0.5002 0.7828 1 Dy Dy1 3 0.1674 0.3348 0.1237 1 Dy Dy2 3 0.3346 0.1673 0.4433 1 Dy Dy3 1 0.6667 0.3333 0.1241 1 Tm Tm4 1 0.3333 0.6667 0.4418 1 ]
ALEX_PBE
agm004874832
RbZn(TcO4)2
data_[Rb2Zn2Tc4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1673] _cell_length_b [5.8500] _cell_length_c [8.2968] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbZn(TcO4)2] _chemical_formula_sum '[Rb2 Zn2 Tc4 O16]' _cell_volume [443.4004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.1274 0.5000 0.2968 1 O O3 8 0.0197 0.2511 0.3190 1 O O4 4 0.1908 0.5000 0.1041 1 O O5 4 0.2246 0.0000 0.5536 1 ]
ALEX_PBE
agm005734732
Pm5DyEr
data_[Pm20Dy4Er4] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7831] _cell_length_b [6.6410] _cell_length_c [13.3406] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm5DyEr] _chemical_formula_sum '[Pm20 Dy4 Er4]' _cell_volume [952.9957] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1670 0.4880 0.5793 1 Pm Pm1 8 0.2454 0.4857 0.8420 1 Pm Pm2 4 0.0000 0.2473 0.2500 1 Dy Dy3 4 0.0000 0.2250 0.7500 1 Er Er4 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002666965
YCrOs2
data_[Y4Cr4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3121] _cell_length_b [6.3121] _cell_length_c [6.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YCrOs2] _chemical_formula_sum '[Y4 Cr4 Os8]' _cell_volume [251.4942] _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 Cr Cr1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002510004
LiRuPb3
data_[Li1Ru1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9945] _cell_length_b [4.9945] _cell_length_c [4.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiRuPb3] _chemical_formula_sum '[Li1 Ru1 Pb3]' _cell_volume [124.5888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003410504
KAg2Cl3
data_[K4Ag8Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.5644] _cell_length_b [4.5142] _cell_length_c [6.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6458] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KAg2Cl3] _chemical_formula_sum '[K4 Ag8 Cl12]' _cell_volume [710.3642] _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 0.1357 0.5000 0.3514 1 Ag Ag1 4 0.0533 0.0000 0.7213 1 Ag Ag2 4 0.2147 0.5000 0.8892 1 Cl Cl3 4 0.0536 0.0000 0.3150 1 Cl Cl4 4 0.1082 0.5000 0.8538 1 Cl Cl5 4 0.2329 0.0000 0.7004 1 ]
MP
mp-753591
Mg3Fe3O8
data_[Mg9Fe9O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9893] _cell_length_b [5.9893] _cell_length_c [14.7438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg3Fe3O8] _chemical_formula_sum '[Mg9 Fe9 O24]' _cell_volume [458.0311] _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 [ Mg Mg0 9 0.0000 0.5000 0.5000 1 Fe Fe1 6 0.0000 0.0000 0.3682 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0193 0.5096 0.7475 1 O O4 6 0.0000 0.0000 0.2422 1 ]
ALEX_PBE
agm002949672
Mn2VI2
data_[Mn4V2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6705] _cell_length_b [3.6705] _cell_length_c [16.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2VI2] _chemical_formula_sum '[Mn4 V2 I4]' _cell_volume [219.2813] _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 4 0.0000 0.5000 0.2500 1 V V1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.3886 1 ]
ALEX_SCAN
agm002148450
K2MnF6
data_[K2Mn1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5886] _cell_length_b [5.5886] _cell_length_c [4.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2MnF6] _chemical_formula_sum '[K2 Mn1 F6]' _cell_volume [124.8983] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7108 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 F F2 6 0.1555 0.3110 0.2202 1 ]
ALEX_PBE
agm004057951
LaSiAg2
data_[La4Si4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0406] _cell_length_b [7.0406] _cell_length_c [7.0406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSiAg2] _chemical_formula_sum '[La4 Si4 Ag8]' _cell_volume [349.0083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005903519
Ce2Co2Ag
data_[Ce4Co4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3392] _cell_length_b [7.3392] _cell_length_c [3.5170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2Co2Ag] _chemical_formula_sum '[Ce4 Co4 Ag2]' _cell_volume [189.4394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1686 0.3314 0.5000 1 Co Co1 4 0.1319 0.6319 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1529023
NbBrCl4
data_[Nb2Br2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5273] _cell_length_b [7.0366] _cell_length_c [9.5059] _cell_angle_alpha [109.2935] _cell_angle_beta [91.1873] _cell_angle_gamma [114.6901] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NbBrCl4] _chemical_formula_sum '[Nb2 Br2 Cl8]' _cell_volume [367.9390] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.1005 0.2141 0.2179 1 Br Br1 2 0.4422 0.5757 0.3278 1 Cl Cl2 2 0.0685 0.8172 0.5769 1 Cl Cl3 2 0.1164 0.6307 0.8540 1 Cl Cl4 2 0.2232 0.1693 0.9556 1 Cl Cl5 2 0.2949 0.0095 0.2411 1 ]
OQMD
958147
RbTlFe
data_[Rb4Tl4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3616] _cell_length_b [7.3616] _cell_length_c [7.3616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbTlFe] _chemical_formula_sum '[Rb4 Tl4 Fe4]' _cell_volume [398.9428] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1253210
Sc(NbGe)2
data_[Sc2Nb4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9813] _cell_length_b [3.9813] _cell_length_c [11.9424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(NbGe)2] _chemical_formula_sum '[Sc2 Nb4 Ge4]' _cell_volume [189.2969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3996 1 ]
ALEX_PBE
agm005833921
Tm3AlTe2
data_[Tm6Al2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1214] _cell_length_b [6.0535] _cell_length_c [13.3407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm3AlTe2] _chemical_formula_sum '[Tm6 Al2 Te4]' _cell_volume [332.8338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.1562 1 Tm Tm1 2 0.0000 0.5000 0.5000 1 Al Al2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.0000 0.0000 0.1721 1 ]
ALEX_PBE
agm001400496
CaErMgAl
data_[Ca4Er4Mg4Al4] 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 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4451] _cell_length_b [7.4451] _cell_length_c [7.4451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaErMgAl] _chemical_formula_sum '[Ca4 Er4 Mg4 Al4]' _cell_volume [412.6707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003788304
Tl2AsRu
data_[Tl2As1Ru1] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1791] _cell_length_b [3.1791] _cell_length_c [8.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Tl2AsRu] _chemical_formula_sum '[Tl2 As1 Ru1]' _cell_volume [89.3402] _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 0.0000 0.0000 0.9488 1 Tl Tl1 1 0.5000 0.5000 0.2813 1 As As2 1 0.0000 0.0000 0.5692 1 Ru Ru3 1 0.5000 0.5000 0.7007 1 ]
OQMD
772548
ZnCdCoSn
data_[Zn4Cd4Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4763] _cell_length_b [6.4763] _cell_length_c [6.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCdCoSn] _chemical_formula_sum '[Zn4 Cd4 Co4 Sn4]' _cell_volume [271.6297] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004907251
TbDy2PuO8
data_[Tb2Dy4Pu2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1568] _cell_length_b [7.2617] _cell_length_c [6.9835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbDy2PuO8] _chemical_formula_sum '[Tb2 Dy4 Pu2 O16]' _cell_volume [362.9396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.2594 1 Pu Pu2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0000 0.3160 0.2209 1 O O4 4 0.1909 0.0000 0.5000 1 O O5 4 0.2211 0.0000 0.0000 1 ]
ALEX_PBE
agm003562709
Pa4PS3
data_[Pa4P1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5395] _cell_length_b [5.5395] _cell_length_c [5.5395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pa4PS3] _chemical_formula_sum '[Pa4 P1 S3]' _cell_volume [169.9900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 S S3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005197092
NaPuSBr
data_[Na3Pu3S3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0258] _cell_length_b [4.0258] _cell_length_c [22.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaPuSBr] _chemical_formula_sum '[Na3 Pu3 S3 Br3]' _cell_volume [311.8237] _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 0.1448 1 Pu Pu1 3 0.0000 0.0000 0.9529 1 S S2 3 0.0000 0.0000 0.5531 1 Br Br3 3 0.0000 0.0000 0.3799 1 ]
ALEX_PBE
agm005628933
SmZn2Ag3
data_[Sm4Zn8Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.8097] _cell_length_b [9.0667] _cell_length_c [5.3779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmZn2Ag3] _chemical_formula_sum '[Sm4 Zn8 Ag12]' _cell_volume [478.3218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3305 0.7500 1 Zn Zn1 8 0.2392 0.0000 0.0000 1 Ag Ag2 8 0.1747 0.2700 0.2500 1 Ag Ag3 4 0.0000 0.0298 0.2500 1 ]
ALEX_PBE
agm005506193
Cu2Pt3
data_[Cu16Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [9.3272] _cell_length_b [13.1002] _cell_length_c [4.7474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Cu2Pt3] _chemical_formula_sum '[Cu16 Pt24]' _cell_volume [580.0683] _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 [ Cu Cu0 16 0.0214 0.2967 0.6186 1 Pt Pt1 16 0.0401 0.3978 0.0902 1 Pt Pt2 8 0.0000 0.0000 0.0823 1 ]
ALEX_PBE
agm001459291
YCdGa2N
data_[Y1Cd1Ga2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5339] _cell_length_b [4.5339] _cell_length_c [4.5770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCdGa2N] _chemical_formula_sum '[Y1 Cd1 Ga2 N1]' _cell_volume [94.0836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005102507
Ce2GeBr
data_[Ce6Ge3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1778] _cell_length_b [4.1778] _cell_length_c [22.7233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2GeBr] _chemical_formula_sum '[Ce6 Ge3 Br3]' _cell_volume [343.4797] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0731 1 Ce Ce1 3 0.0000 0.0000 0.2611 1 Ge Ge2 3 0.0000 0.0000 0.6682 1 Br Br3 3 0.0000 0.0000 0.4976 1 ]
OQMD
514064
Hg2GeMo
data_[Hg8Ge4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9265] _cell_length_b [6.9265] _cell_length_c [6.9265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hg2GeMo] _chemical_formula_sum '[Hg8 Ge4 Mo4]' _cell_volume [332.3083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-532563
HIr2
data_[H1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.7278] _cell_length_b [2.8960] _cell_length_c [4.3203] _cell_angle_alpha [71.5511] _cell_angle_beta [87.8288] _cell_angle_gamma [86.4149] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HIr2] _chemical_formula_sum '[H1 Ir2]' _cell_volume [32.3062] _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 [ H H0 1 0.1657 0.9055 0.9506 1 Ir Ir1 1 0.3220 0.5225 0.6845 1 Ir Ir2 1 0.7960 0.2042 0.2588 1 ]
ALEX_PBE
agm005492645
Cu3Hg
data_[Cu12Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8527] _cell_length_b [3.8527] _cell_length_c [15.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu3Hg] _chemical_formula_sum '[Cu12 Hg4]' _cell_volume [229.9739] _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 [ Cu Cu0 4 0.0000 0.0000 0.1230 1 Cu Cu1 4 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.3741 1 ]
ALEX_PBE
agm001598361
YVZnCr2
data_[Y1V1Zn1Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2942] _cell_length_b [4.2942] _cell_length_c [5.1968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YVZnCr2] _chemical_formula_sum '[Y1 V1 Zn1 Cr2]' _cell_volume [95.8299] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Cr Cr3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005882800
Pr2Sm8Cd
data_[Pr4Sm16Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4491] _cell_length_b [5.1220] _cell_length_c [12.7511] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Sm8Cd] _chemical_formula_sum '[Pr4 Sm16 Cd2]' _cell_volume [724.6466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1861 0.5000 0.2627 1 Sm Sm1 4 0.0368 0.0000 0.8249 1 Sm Sm2 4 0.0889 0.5000 0.6389 1 Sm Sm3 4 0.1385 0.0000 0.4517 1 Sm Sm4 4 0.2446 0.0000 0.0874 1 Cd Cd5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1562147
RbNa(SnAs)2
data_[Rb1Na1Sn2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1467] _cell_length_b [4.1467] _cell_length_c [12.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [RbNa(SnAs)2] _chemical_formula_sum '[Rb1 Na1 Sn2 As2]' _cell_volume [186.8632] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.6667 0.3333 0.9973 1 Na Na1 1 0.3333 0.6667 0.4949 1 Sn Sn2 1 0.0000 0.0000 0.2989 1 Sn Sn3 1 0.0000 0.0000 0.7580 1 As As4 1 0.3333 0.6667 0.1918 1 As As5 1 0.6667 0.3333 0.6492 1 ]
ALEX_PBE
agm004174874
Zn2FeHg
data_[Zn6Fe3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8627] _cell_length_b [2.8627] _cell_length_c [27.9970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn2FeHg] _chemical_formula_sum '[Zn6 Fe3 Hg3]' _cell_volume [198.7013] _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 [ Zn Zn0 6 0.0000 0.0000 0.2626 1 Fe Fe1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
960491
TmNiMo
data_[Tm4Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1291] _cell_length_b [6.1291] _cell_length_c [6.1291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmNiMo] _chemical_formula_sum '[Tm4 Ni4 Mo4]' _cell_volume [230.2409] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002216992
NdIn2
data_[Nd4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6238] _cell_length_b [14.4080] _cell_length_c [4.6596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NdIn2] _chemical_formula_sum '[Nd4 In8]' _cell_volume [310.4246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3453 0.0000 1 In In1 4 0.0000 0.1726 0.5000 1 In In2 2 0.0000 0.0000 0.0000 1 In In3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005864639
In3Hg12Pb
data_[In3Hg12Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6719] _cell_length_b [5.6719] _cell_length_c [13.5589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In3Hg12Pb] _chemical_formula_sum '[In3 Hg12 Pb1]' _cell_volume [436.1991] _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 2 0.0000 0.0000 0.2514 1 In In1 1 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.1277 1 Hg Hg3 4 0.0000 0.5000 0.3764 1 Hg Hg4 2 0.5000 0.5000 0.2495 1 Hg Hg5 1 0.5000 0.5000 0.0000 1 Hg Hg6 1 0.5000 0.5000 0.5000 1 Pb Pb7 1 0.0000 0.0000 0.0000 1 ]
OQMD
741323
TaBeOs2
data_[Ta4Be4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [6.1204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaBeOs2] _chemical_formula_sum '[Ta4 Be4 Os8]' _cell_volume [229.2666] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-762106
ScF3
data_[Sc1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScF3] _chemical_formula_sum '[Sc1 F3]' _cell_volume [394.2351] _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 F F1 3 0.0000 0.2385 0.0000 1 ]
OQMD
786913
YAlCuPt
data_[Y4Al4Cu4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5646] _cell_length_b [6.5646] _cell_length_c [6.5646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YAlCuPt] _chemical_formula_sum '[Y4 Al4 Cu4 Pt4]' _cell_volume [282.9006] _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 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003498761
Ce6TcRh2
data_[Ce24Tc4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.0223] _cell_length_b [10.2234] _cell_length_c [15.0365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ce6TcRh2] _chemical_formula_sum '[Ce24 Tc4 Rh8]' _cell_volume [772.0545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 16 0.0000 0.1584 0.3347 1 Ce Ce1 8 0.0000 0.1652 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Rh Rh3 8 0.0000 0.0000 0.1564 1 ]
ALEX_PBE
agm004844393
DyMg2PaN4
data_[Dy1Mg2Pa1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.5571] _cell_length_b [3.4744] _cell_length_c [5.8970] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5323] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyMg2PaN4] _chemical_formula_sum '[Dy1 Mg2 Pa1 N4]' _cell_volume [107.3040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2582 0.5000 0.2640 1 N N5 2 0.2602 0.0000 0.7415 1 ]
ALEX_PBE
agm005483338
In4AgTe
data_[In16Ag4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7991] _cell_length_b [8.7991] _cell_length_c [8.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [In4AgTe] _chemical_formula_sum '[In16 Ag4 Te4]' _cell_volume [681.2569] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.1254 0.1254 0.6254 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005455510
SbTe2
data_[Sb4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.9636] _cell_length_b [3.9636] _cell_length_c [23.7027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SbTe2] _chemical_formula_sum '[Sb4 Te8]' _cell_volume [372.3645] _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 0.0000 1 Te Te1 8 0.0000 0.0000 0.4279 1 ]
ALEX_PBE
agm001104312
Eu3TlPt
data_[Eu3Tl1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6937] _cell_length_b [5.6937] _cell_length_c [5.6937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Eu3TlPt] _chemical_formula_sum '[Eu3 Tl1 Pt1]' _cell_volume [184.5768] _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 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001539520
Zn2AgPtAu
data_[Zn2Ag1Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7443] _cell_length_b [4.7443] _cell_length_c [5.2109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2AgPtAu] _chemical_formula_sum '[Zn2 Ag1 Pt1 Au1]' _cell_volume [117.2905] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005552323
Na2Mg2Cd3
data_[Na6Mg6Cd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1841] _cell_length_b [5.1841] _cell_length_c [21.7332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Mg2Cd3] _chemical_formula_sum '[Na6 Mg6 Cd9]' _cell_volume [505.8259] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.4184 1 Mg Mg1 6 0.0000 0.0000 0.1385 1 Cd Cd2 6 0.0000 0.0000 0.2742 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002899087
TiNiW2
data_[Ti4Ni4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0800] _cell_length_b [7.0800] _cell_length_c [5.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiNiW2] _chemical_formula_sum '[Ti4 Ni4 W8]' _cell_volume [255.7663] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2226 0.2500 0.1250 1 ]
ALEX_SCAN
agm001083293
Ba2HoO4
data_[Ba4Ho2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3402] _cell_length_b [4.3402] _cell_length_c [13.3521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2HoO4] _chemical_formula_sum '[Ba4 Ho2 O8]' _cell_volume [251.5179] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3572 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1668 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004665359
Er3Fe(Si3Ni)2
data_[Er3Fe1Si6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6145] _cell_length_b [5.6145] _cell_length_c [7.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Er3Fe(Si3Ni)2] _chemical_formula_sum '[Er3 Fe1 Si6 Ni2]' _cell_volume [205.5592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.3333 0.6667 0.6323 1 Er Er1 1 0.0000 0.0000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Si Si3 6 0.1886 0.8114 0.2968 1 Ni Ni4 2 0.3333 0.6667 0.0501 1 ]
ALEX_PBE
agm005511720
InC2
data_[In4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.5610] _cell_length_b [5.5610] _cell_length_c [5.5610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [InC2] _chemical_formula_sum '[In4 C8]' _cell_volume [171.9726] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 C C1 8 0.0670 0.5670 0.9330 1 ]
ALEX_PBE
agm003678147
Pr5ErSb6
data_[Pr10Er2Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8366] _cell_length_b [13.5790] _cell_length_c [7.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5ErSb6] _chemical_formula_sum '[Pr10 Er2 Sb12]' _cell_volume [786.2704] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1692 0.5000 1 Pr Pr1 4 0.0000 0.3342 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Sb Sb4 8 0.2445 0.1632 0.2448 1 Sb Sb5 4 0.2435 0.0000 0.7527 1 ]
OQMD
1535492
Ca3WCl
data_[Ca12W4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5952] _cell_length_b [34.9004] _cell_length_c [3.2044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca3WCl] _chemical_formula_sum '[Ca12 W4 Cl4]' _cell_volume [625.7494] _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 0.0545 0.0000 1 Ca Ca1 4 0.0000 0.2072 0.5000 1 Ca Ca2 4 0.0000 0.3721 0.5000 1 W W3 4 0.0000 0.1249 0.5000 1 Cl Cl4 4 0.0000 0.2757 0.0000 1 ]
ALEX_PBE
agm004720054
Cs4Th3CuSe8
data_[Cs8Th6Cu2Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0985] _cell_length_b [8.5993] _cell_length_c [9.7749] _cell_angle_alpha [90.0000] _cell_angle_beta [120.9501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4Th3CuSe8] _chemical_formula_sum '[Cs8 Th6 Cu2 Se16]' _cell_volume [1088.4292] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.5000 1 Cs Cs1 2 0.0000 0.0000 0.5000 1 Cs Cs2 2 0.0000 0.5000 0.5000 1 Th Th3 4 0.2500 0.2500 0.0000 1 Th Th4 2 0.0000 0.5000 0.0000 1 Cu Cu5 2 0.0000 0.0000 0.0000 1 Se Se6 8 0.0226 0.2458 0.8192 1 Se Se7 4 0.2306 0.5000 0.1947 1 Se Se8 4 0.2339 0.0000 0.1891 1 ]
ALEX_SCAN
agm002152318
Pr3(GePd)4
data_[Pr6Ge8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0943] _cell_length_b [4.3181] _cell_length_c [25.0807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3(GePd)4] _chemical_formula_sum '[Pr6 Ge8 Pd8]' _cell_volume [443.4240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1473 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.4504 1 Ge Ge3 4 0.0000 0.5000 0.3051 1 Pd Pd4 4 0.0000 0.0000 0.2503 1 Pd Pd5 4 0.0000 0.5000 0.4034 1 ]
ALEX_PBE
agm004838818
Pr2ThZrAs4
data_[Pr2Th1Zr1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2225] _cell_length_b [4.1829] _cell_length_c [7.2767] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3463] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2ThZrAs4] _chemical_formula_sum '[Pr2 Th1 Zr1 As4]' _cell_volume [207.4230] _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 0.5000 0.0000 1 Pr Pr1 1 0.5000 0.0000 0.0000 1 Th Th2 1 0.5000 0.5000 0.5000 1 Zr Zr3 1 0.0000 0.0000 0.5000 1 As As4 2 0.2325 0.5000 0.7301 1 As As5 2 0.2423 0.0000 0.2624 1 ]
ALEX_PBE
agm003793800
CdSiTc2
data_[Cd2Si2Tc4] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0563] _cell_length_b [4.3930] _cell_length_c [9.1684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdSiTc2] _chemical_formula_sum '[Cd2 Si2 Tc4]' _cell_volume [123.0978] _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 2 0.0000 0.0000 0.5114 1 Tc Tc1 2 0.0000 0.0000 0.9837 1 Si Si2 2 0.0000 0.5000 0.2727 1 Tc Tc3 2 0.0000 0.5000 0.7323 1 ]
ALEX_PBE
agm001413750
PaRhSe
data_[Pa1Rh1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3183] _cell_length_b [4.3183] _cell_length_c [3.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PaRhSe] _chemical_formula_sum '[Pa1 Rh1 Se1]' _cell_volume [58.6623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.6667 0.3333 0.5000 1 Se Se2 1 0.3333 0.6667 0.5000 1 ]
QE_TB
JQE-278505
SiBi
data_[Si2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.3926] _cell_length_b [3.9149] _cell_length_c [7.9049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SiBi] _chemical_formula_sum '[Si2 Bi2]' _cell_volume [104.9907] _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 [ Si Si0 2 0.2500 0.5000 0.0857 1 Bi Bi1 2 0.2500 0.0000 0.2911 1 ]
ALEX_PBE
agm006091009
Ce(Sm5Y3)2
data_[Ce1Sm10Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [9.8049] _cell_length_b [9.8049] _cell_length_c [6.9015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ce(Sm5Y3)2] _chemical_formula_sum '[Ce1 Sm10 Y6]' _cell_volume [574.5928] _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 Sm Sm1 6 0.0000 0.2726 0.8159 1 Sm Sm2 2 0.3333 0.6667 0.5000 1 Sm Sm3 2 0.3333 0.6667 0.0000 1 Y Y4 6 0.0000 0.3732 0.3057 1 ]
ALEX_PBE
agm005790727
Ti4InSb
data_[Ti8In2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7408] _cell_length_b [3.6096] _cell_length_c [6.6816] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti4InSb] _chemical_formula_sum '[Ti8 In2 Sb2]' _cell_volume [220.6026] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1706 0.5000 0.8344 1 Ti Ti1 4 0.1711 0.5000 0.3362 1 In In2 2 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
MP
mp-10203
Ta5Si3
data_[Ta10Si6] 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 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.5294] _cell_length_b [7.5294] _cell_length_c [5.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ta5Si3] _chemical_formula_sum '[Ta10 Si6]' _cell_volume [259.2170] _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 6 0.0000 0.2458 0.2500 1 Ta Ta1 4 0.3333 0.6667 0.5000 1 Si Si2 6 0.0000 0.3954 0.7500 1 ]
ALEX_PBE
agm002861646
VOsN2
data_[V4Os4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3186] _cell_length_b [4.3186] _cell_length_c [9.8145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VOsN2] _chemical_formula_sum '[V4 Os4 N8]' _cell_volume [183.0439] _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 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2321 0.2500 0.6250 1 ]
ALEX_PBE
agm004671012
NaAg2H8Pd3
data_[Na3Ag6H24Pd9] 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 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.8350] _cell_length_b [5.8350] _cell_length_c [14.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaAg2H8Pd3] _chemical_formula_sum '[Na3 Ag6 H24 Pd9]' _cell_volume [423.4930] _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 0.8727 1 Ag Ag1 3 0.0000 0.0000 0.1293 1 Ag Ag2 3 0.0000 0.0000 0.4984 1 Pd Pd3 9 0.0007 0.5003 0.9997 1 H H4 9 0.0513 0.5256 0.2731 1 H H5 9 0.1789 0.3579 0.0625 1 H H6 3 0.0000 0.0000 0.2649 1 H H7 3 0.0000 0.0000 0.7217 1 ]
ALEX_PBE
agm001285741
TbSnGeAu
data_[Tb4Sn4Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1479] _cell_length_b [7.1479] _cell_length_c [7.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSnGeAu] _chemical_formula_sum '[Tb4 Sn4 Ge4 Au4]' _cell_volume [365.2091] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm004026918
SrZrBr2
data_[Sr2Zr2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5032] _cell_length_b [6.4451] _cell_length_c [9.6696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrZrBr2] _chemical_formula_sum '[Sr2 Zr2 Br4]' _cell_volume [218.3269] _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 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.5000 0.2177 1 ]
QE_TB
JQE-89829
CaAuF
data_[Ca4Au4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5303] _cell_length_b [5.5303] _cell_length_c [5.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAuF] _chemical_formula_sum '[Ca4 Au4 F4]' _cell_volume [169.1412] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Au Au1 4 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003385723
Ho3(ErTm2)4
data_[Ho6Er8Tm16] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1372] _cell_length_b [12.7369] _cell_length_c [6.6039] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1607] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho3(ErTm2)4] _chemical_formula_sum '[Ho6 Er8 Tm16]' _cell_volume [955.4120] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2500 0.2500 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.2500 0.2500 0.0000 1 Er Er3 2 0.0000 0.0000 0.0000 1 Er Er4 2 0.0000 0.0000 0.5000 1 Tm Tm5 4 0.0000 0.2512 0.5000 1 Tm Tm6 4 0.0000 0.3612 0.0000 1 Tm Tm7 4 0.2337 0.5000 0.4728 1 Tm Tm8 4 0.2347 0.5000 0.9936 1 ]
JARVIS-DFT
JVASP-71451
BeInP
data_[Be1In1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6722] _cell_length_b [3.6722] _cell_length_c [4.9668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BeInP] _chemical_formula_sum '[Be1 In1 P1]' _cell_volume [58.0054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 In In1 1 0.6667 0.3333 0.0000 1 P P2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm002843978
KTi2Bi
data_[K4Ti8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9273] _cell_length_b [4.9273] _cell_length_c [20.7385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KTi2Bi] _chemical_formula_sum '[K4 Ti8 Bi4]' _cell_volume [503.4853] _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 0.5000 1 Ti Ti1 8 0.0000 0.2500 0.1250 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1225496
K3Sb7(SeO4)3
data_[K6Sb14Se6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [14.8191] _cell_length_b [5.6492] _cell_length_c [15.0658] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [K3Sb7(SeO4)3] _chemical_formula_sum '[K6 Sb14 Se6 O24]' _cell_volume [1104.4771] _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 0.0824 0.7524 0.8410 1 K K1 2 0.1741 0.7571 0.2773 1 K K2 2 0.2582 0.2692 0.0948 1 Sb Sb3 2 0.0265 0.2504 0.6296 1 Sb Sb4 2 0.1509 0.2560 0.4334 1 Sb Sb5 2 0.2796 0.2605 0.8472 1 Sb Sb6 2 0.3327 0.8781 0.6665 1 Sb Sb7 2 0.3737 0.2555 0.3931 1 Sb Sb8 2 0.3905 0.7567 0.0189 1 Sb Sb9 2 0.4337 0.7609 0.2747 1 Se Se10 2 0.1546 0.7135 0.6223 1 Se Se11 2 0.3786 0.7104 0.5354 1 Se Se12 2 0.4640 0.7104 0.8398 1 O O13 2 0.0021 0.7717 0.0710 1 O O14 2 0.0535 0.0046 0.3452 1 O O15 2 0.0562 0.5056 0.3430 1 O O16 2 0.0855 0.8853 0.0797 1 O O17 2 0.0882 0.1194 0.0986 1 O O18 2 0.1268 0.2441 0.7796 1 O O19 2 0.2209 0.2471 0.3492 1 O O20 2 0.2807 0.5144 0.9398 1 O O21 2 0.2875 0.0134 0.9464 1 O O22 2 0.3435 0.7466 0.1246 1 O O23 2 0.3453 0.0119 0.2851 1 O O24 2 0.3462 0.5112 0.2905 1 ]
ALEX_PBE
agm004596796
Pr6C2S3Br
data_[Pr12C4S6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6129] _cell_length_b [3.9763] _cell_length_c [8.3107] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0695] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6C2S3Br] _chemical_formula_sum '[Pr12 C4 S6 Br2]' _cell_volume [569.1679] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0202 0.0000 0.2819 1 Pr Pr1 4 0.1744 0.5000 0.5678 1 Pr Pr2 4 0.1782 0.5000 0.1278 1 C C3 4 0.1691 0.0000 0.3337 1 S S4 4 0.1587 0.0000 0.8377 1 S S5 2 0.0000 0.5000 0.5000 1 Br Br6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005210190
TmScRuPt
data_[Tm1Sc1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3600] _cell_length_b [3.3600] _cell_length_c [6.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TmScRuPt] _chemical_formula_sum '[Tm1 Sc1 Ru1 Pt1]' _cell_volume [73.3262] _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 0.5000 0.5000 0.6125 1 Sc Sc1 1 0.5000 0.5000 0.0992 1 Ru Ru2 1 0.0000 0.0000 0.8697 1 Pt Pt3 1 0.0000 0.0000 0.3465 1 ]
MP
mp-1228605
Al3(MoS2)8
data_[Al3Mo8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [7.0426] _cell_length_b [7.0426] _cell_length_c [9.9482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Al3(MoS2)8] _chemical_formula_sum '[Al3 Mo8 S16]' _cell_volume [493.4150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.2531 1 Al Al1 1 0.5000 0.5000 0.0000 1 Mo Mo2 4 0.0000 0.2902 0.8482 1 Mo Mo3 4 0.2001 0.5000 0.6431 1 S S4 4 0.0000 0.2316 0.1162 1 S S5 4 0.0000 0.2340 0.6147 1 S S6 4 0.2504 0.5000 0.8723 1 S S7 4 0.2694 0.5000 0.3849 1 ]
ALEX_PBE
agm005212790
PuThSiSe
data_[Pu3Th3Si3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2240] _cell_length_b [4.2240] _cell_length_c [20.2949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PuThSiSe] _chemical_formula_sum '[Pu3 Th3 Si3 Se3]' _cell_volume [313.5880] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 0.0000 0.0000 0.1913 1 Th Th1 3 0.0000 0.0000 0.6980 1 Si Si2 3 0.0000 0.0000 0.4463 1 Se Se3 3 0.0000 0.0000 0.9408 1 ]
ALEX_PBE
agm002670657
LaTaF2
data_[La4Ta4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5870] _cell_length_b [6.5870] _cell_length_c [6.5870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaTaF2] _chemical_formula_sum '[La4 Ta4 F8]' _cell_volume [285.8015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006007473
Ac(Tb5Er2)2
data_[Ac2Tb20Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.6861] _cell_length_b [12.6861] _cell_length_c [6.6908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac(Tb5Er2)2] _chemical_formula_sum '[Ac2 Tb20 Er8]' _cell_volume [1076.7912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 16 0.1286 0.7096 0.2491 1 Tb Tb1 4 0.0000 0.5000 0.2500 1 Ac Ac2 2 0.0000 0.0000 0.0000 1 Er Er3 8 0.0676 0.1796 0.5000 1 ]
ALEX_PBE
agm005682080
NaCrN2
data_[Na4Cr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6213] _cell_length_b [7.1213] _cell_length_c [5.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NaCrN2] _chemical_formula_sum '[Na4 Cr4 N8]' _cell_volume [219.9169] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0884 0.6236 0.9941 1 Cr Cr1 4 0.0635 0.1279 0.0085 1 N N2 4 0.0185 0.0555 0.3127 1 N N3 4 0.1274 0.6798 0.4577 1 ]
ALEX_PBE
agm005810837
Nd2Br2N
data_[Nd4Br4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6245] _cell_length_b [3.8251] _cell_length_c [11.3424] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Br2N] _chemical_formula_sum '[Nd4 Br4 N2]' _cell_volume [280.6087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2124 0.5000 0.1235 1 Br Br1 4 0.0536 0.5000 0.6947 1 N N2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004020073
Y2BeZn
data_[Y2Be1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2504] _cell_length_b [3.2504] _cell_length_c [8.1345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Y2BeZn] _chemical_formula_sum '[Y2 Be1 Zn1]' _cell_volume [85.9436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.9439 1 Y Y1 1 0.5000 0.5000 0.2964 1 Be Be2 1 0.5000 0.5000 0.7008 1 Zn Zn3 1 0.0000 0.0000 0.5589 1 ]
ALEX_PBE
agm002077601
TlSiHSeF
data_[Tl1Si1H1Se1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.4729] _cell_length_b [5.3931] _cell_length_c [6.0326] _cell_angle_alpha [71.8405] _cell_angle_beta [85.6278] _cell_angle_gamma [80.7368] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TlSiHSeF] _chemical_formula_sum '[Tl1 Si1 H1 Se1 F1]' _cell_volume [105.9177] _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 0.6901 0.8291 0.4266 1 Si Si1 1 0.2069 0.4942 0.9050 1 H H2 1 0.3704 0.7559 0.8627 1 Se Se3 1 0.7649 0.2233 0.8373 1 F F4 1 0.1327 0.4304 0.1924 1 ]
OQMD
299119
LaTi3
data_[La2Ti6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4863] _cell_length_b [4.4863] _cell_length_c [8.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaTi3] _chemical_formula_sum '[La2 Ti6]' _cell_volume [164.0672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.5000 0.2500 1 Ti Ti2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001969776
ThMn2Tc
data_[Th3Mn6Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1348] _cell_length_b [4.1348] _cell_length_c [15.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThMn2Tc] _chemical_formula_sum '[Th3 Mn6 Tc3]' _cell_volume [223.6513] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 3 -0.0000 -0.0000 0.5000 1 Mn Mn1 6 0.0000 0.0000 0.3064 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003553095
Sm4Cu3Pt
data_[Sm4Cu3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9038] _cell_length_b [4.4979] _cell_length_c [10.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sm4Cu3Pt] _chemical_formula_sum '[Sm4 Cu3 Pt1]' _cell_volume [185.9538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.6396 1 Sm Sm1 1 0.0000 0.5000 0.3591 1 Sm Sm2 1 0.5000 0.0000 0.1389 1 Sm Sm3 1 0.5000 0.5000 0.8623 1 Cu Cu4 1 0.0000 0.0000 0.9242 1 Cu Cu5 1 0.5000 0.0000 0.4312 1 Cu Cu6 1 0.5000 0.5000 0.5676 1 Pt Pt7 1 0.0000 0.5000 0.0771 1 ]
ALEX_PBE
agm002562065
NaRe3O
data_[Na1Re3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1467] _cell_length_b [4.1467] _cell_length_c [4.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaRe3O] _chemical_formula_sum '[Na1 Re3 O1]' _cell_volume [71.3049] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Re Re1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002450385
SnAu3Cl
data_[Sn1Au3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8553] _cell_length_b [4.8553] _cell_length_c [4.8553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnAu3Cl] _chemical_formula_sum '[Sn1 Au3 Cl1]' _cell_volume [114.4607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.0000 0.0000 0.0000 1 Au Au1 3 0.0000 0.5000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004271888
LiZr2Ag
data_[Li2Zr4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1662] _cell_length_b [4.1662] _cell_length_c [9.0643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiZr2Ag] _chemical_formula_sum '[Li2 Zr4 Ag2]' _cell_volume [157.3311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.2500 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003738627
CsCeBr4
data_[Cs4Ce4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9171] _cell_length_b [22.5631] _cell_length_c [8.4314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsCeBr4] _chemical_formula_sum '[Cs4 Ce4 Br16]' _cell_volume [1125.6514] _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 0.3230 0.2500 1 Ce Ce1 4 0.0000 0.0919 0.2500 1 Br Br2 8 0.0000 0.1812 0.0108 1 Br Br3 4 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.4115 0.7500 1 ]