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alldb_clean

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759
8.78k
ALEX_PBE
agm005750806
TbHfSc6
data_[Tb1Hf1Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.6271] _cell_length_b [6.6271] _cell_length_c [4.5204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHfSc6] _chemical_formula_sum '[Tb1 Hf1 Sc6]' _cell_volume [198.5297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.2378 0.2378 0.0000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005664705
Ac5Pr5Dy2
data_[Ac10Pr10Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1588] _cell_length_b [5.9887] _cell_length_c [10.4487] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8675] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac5Pr5Dy2] _chemical_formula_sum '[Ac10 Pr10 Dy4]' _cell_volume [932.2770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1226 0.0000 0.4600 1 Ac Ac1 4 0.2483 0.5000 0.7589 1 Ac Ac2 2 0.0000 0.0000 0.0000 1 Pr Pr3 4 0.1228 0.5000 0.2842 1 Pr Pr4 4 0.1236 0.5000 0.9545 1 Pr Pr5 2 0.0000 0.5000 0.5000 1 Dy Dy6 4 0.1262 0.0000 0.7973 1 ]
ALEX_PBE
agm001392371
KMgTlBi
data_[K4Mg4Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9606] _cell_length_b [7.9606] _cell_length_c [7.9606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KMgTlBi] _chemical_formula_sum '[K4 Mg4 Tl4 Bi4]' _cell_volume [504.4637] _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 Mg Mg1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 ]
OQMD
328509
UMo
data_[U3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1279] _cell_length_b [3.1279] _cell_length_c [13.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UMo] _chemical_formula_sum '[U3 Mo3]' _cell_volume [114.7363] _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 [ U U0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002115483
AlAsO
data_[Al4As4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0484] _cell_length_b [11.9623] _cell_length_c [4.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlAsO] _chemical_formula_sum '[Al4 As4 O4]' _cell_volume [171.4407] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.1854 0.3447 1 As As1 2 0.0000 0.0000 0.6280 1 As As2 2 0.0000 0.5000 0.6067 1 O O3 4 0.0000 0.2552 0.0015 1 ]
ALEX_SCAN
agm002536290
CsPt3N
data_[Cs1Pt3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1460] _cell_length_b [5.1460] _cell_length_c [5.1460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsPt3N] _chemical_formula_sum '[Cs1 Pt3 N1]' _cell_volume [136.2691] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
JARVIS-DFT
JVASP-65174
Li4MnBe
data_[Li16Mn4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6450] _cell_length_b [6.6450] _cell_length_c [6.6450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MnBe] _chemical_formula_sum '[Li16 Mn4 Be4]' _cell_volume [293.4116] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1250 0.3750 0.8750 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002261070
CaHoSn
data_[Ca4Ho4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0918] _cell_length_b [4.8133] _cell_length_c [9.5597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaHoSn] _chemical_formula_sum '[Ca4 Ho4 Sn4]' _cell_volume [372.3352] _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 0.0344 0.7500 0.3184 1 Ho Ho1 4 0.1381 0.7500 0.9398 1 Sn Sn2 4 0.2484 0.2500 0.1265 1 ]
ALEX_PBE
agm005965189
Na2Ac2Nd
data_[Na2Ac2Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8685] _cell_length_b [3.8685] _cell_length_c [15.8091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2Ac2Nd] _chemical_formula_sum '[Na2 Ac2 Nd1]' _cell_volume [204.8896] _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 2 0.3333 0.6667 0.5987 1 Ac Ac1 2 0.3333 0.6667 0.1939 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001574254
BaFePt2O
data_[Ba1Fe1Pt2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6135] _cell_length_b [4.6135] _cell_length_c [6.5061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaFePt2O] _chemical_formula_sum '[Ba1 Fe1 Pt2 O1]' _cell_volume [138.4755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004523905
Nd2CdSn4Rh3
data_[Nd2Cd1Sn4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5164] _cell_length_b [4.5164] _cell_length_c [11.1473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2CdSn4Rh3] _chemical_formula_sum '[Nd2 Cd1 Sn4 Rh3]' _cell_volume [227.3862] _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 2 0.0000 0.5000 0.7610 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.3553 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.1248 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 ]
OQMD
1615392
ZrCd4AgAu2
data_[Zr1Cd4Ag1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8958] _cell_length_b [6.3275] _cell_length_c [5.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZrCd4AgAu2] _chemical_formula_sum '[Zr1 Cd4 Ag1 Au2]' _cell_volume [158.9885] _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 [ Zr Zr0 1 0.5000 0.5000 0.1601 1 Cd Cd1 2 0.0000 0.2431 0.3237 1 Cd Cd2 2 0.5000 0.2421 0.6722 1 Ag Ag3 1 0.0000 0.0000 0.8324 1 Au Au4 1 0.0000 0.5000 0.8355 1 Au Au5 1 0.5000 0.0000 0.1803 1 ]
ALEX_PBE
agm005563171
Pm5(NdEr)2
data_[Pm10Nd4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3807] _cell_length_b [5.1246] _cell_length_c [8.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5(NdEr)2] _chemical_formula_sum '[Pm10 Nd4 Er4]' _cell_volume [606.0442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0573 0.5000 0.3344 1 Pm Pm1 4 0.1121 0.0000 0.6643 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Nd Nd3 4 0.1664 0.5000 0.9985 1 Er Er4 4 0.2224 0.0000 0.3350 1 ]
ALEX_PBE
agm002906516
ZrNb2In
data_[Zr4Nb8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.7678] _cell_length_b [7.7678] _cell_length_c [5.7460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrNb2In] _chemical_formula_sum '[Zr4 Nb8 In4]' _cell_volume [346.7064] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Nb Nb1 8 0.2437 0.2500 0.6250 1 In In2 4 0.0000 0.0000 0.5000 1 ]
OQMD
539111
DyPbW2
data_[Dy4Pb4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8342] _cell_length_b [6.8342] _cell_length_c [6.8342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyPbW2] _chemical_formula_sum '[Dy4 Pb4 W8]' _cell_volume [319.1996] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002814789
ZrWCl2
data_[Zr4W4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2343] _cell_length_b [4.2343] _cell_length_c [16.7805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrWCl2] _chemical_formula_sum '[Zr4 W4 Cl8]' _cell_volume [300.8596] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 W W1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2361 0.2500 0.1250 1 ]
ALEX_PBE
agm001069095
Zr4TaAl2
data_[Zr8Ta2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1266] _cell_length_b [5.1266] _cell_length_c [13.6225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr4TaAl2] _chemical_formula_sum '[Zr8 Ta2 Al4]' _cell_volume [358.0284] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.1904 1 Zr Zr1 4 0.0000 0.5000 0.0000 1 Ta Ta2 2 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.0000 0.3929 1 ]
ALEX_PBE
agm002808808
BaGaC2
data_[Ba4Ga4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.7466] _cell_length_b [4.7466] _cell_length_c [12.8483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaGaC2] _chemical_formula_sum '[Ba4 Ga4 C8]' _cell_volume [289.4793] _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 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 C C2 8 0.0000 0.2500 0.6250 1 ]
ALEX_PBE
agm004556207
K2Rb2Au2O
data_[K4Rb4Au4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3481] _cell_length_b [7.4677] _cell_length_c [14.9212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2Rb2Au2O] _chemical_formula_sum '[K4 Rb4 Au4 O2]' _cell_volume [484.4930] _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 4 0.0000 0.0000 0.1730 1 Rb Rb1 4 0.0000 0.2525 0.5000 1 Au Au2 4 0.0000 0.5000 0.1577 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005796540
Y14HoCd
data_[Y28Ho2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [11.2887] _cell_length_b [7.2087] _cell_length_c [12.4699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y14HoCd] _chemical_formula_sum '[Y28 Ho2 Cd2]' _cell_volume [1014.7655] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2425 0.2491 0.9158 1 Y Y1 4 0.0000 0.2421 0.0874 1 Y Y2 4 0.2447 0.0000 0.6671 1 Y Y3 4 0.2541 0.0000 0.1667 1 Y Y4 4 0.5000 0.2475 0.5823 1 Y Y5 2 0.5000 0.0000 0.3353 1 Y Y6 2 0.5000 0.0000 0.8336 1 Ho Ho7 2 0.0000 0.0000 0.3275 1 Cd Cd8 2 0.0000 0.0000 0.8331 1 ]
ALEX_PBE
agm001079764
Cs2NiHg4
data_[Cs4Ni2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3170] _cell_length_b [5.3170] _cell_length_c [19.0241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2NiHg4] _chemical_formula_sum '[Cs4 Ni2 Hg8]' _cell_volume [537.8159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3491 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.1361 1 Hg Hg3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003321984
Ti2Mn2Pd7
data_[Ti4Mn4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4378] _cell_length_b [7.9834] _cell_length_c [4.8240] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7192] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2Mn2Pd7] _chemical_formula_sum '[Ti4 Mn4 Pd14]' _cell_volume [360.9699] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.2056 0.5000 1 Mn Mn1 4 0.2477 0.5000 0.2534 1 Pd Pd2 8 0.2191 0.1793 0.2433 1 Pd Pd3 4 0.0408 0.5000 0.7638 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
OQMD
389543
Pr2VGe
data_[Pr8V4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4424] _cell_length_b [7.4424] _cell_length_c [7.4424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2VGe] _chemical_formula_sum '[Pr8 V4 Ge4]' _cell_volume [412.2324] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
OQMD
408329
NaPa2Pb
data_[Na4Pa8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5522] _cell_length_b [7.5522] _cell_length_c [7.5522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaPa2Pb] _chemical_formula_sum '[Na4 Pa8 Pb4]' _cell_volume [430.7483] _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 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005638859
Nd2HgAu3
data_[Nd4Hg2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0185] _cell_length_b [4.1094] _cell_length_c [18.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Nd2HgAu3] _chemical_formula_sum '[Nd4 Hg2 Au6]' _cell_volume [308.6908] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.8696 1 Nd Nd1 2 0.0000 0.5000 0.6405 1 Hg Hg2 2 0.0000 0.5000 0.0468 1 Au Au3 2 0.0000 0.0000 0.2975 1 Au Au4 2 0.0000 0.0000 0.4447 1 Au Au5 2 0.0000 0.5000 0.2007 1 ]
ALEX_PBE
agm005782648
LaTbAu4
data_[La1Tb1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8227] _cell_length_b [3.8227] _cell_length_c [9.3724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTbAu4] _chemical_formula_sum '[La1 Tb1 Au4]' _cell_volume [136.9597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Tb Tb1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.3414 1 Au Au3 2 0.5000 0.5000 0.1763 1 ]
ALEX_PBE
agm005874908
Mg3FePt12
data_[Mg3Fe1Pt12] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9509] _cell_length_b [3.9509] _cell_length_c [15.7848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg3FePt12] _chemical_formula_sum '[Mg3 Fe1 Pt12]' _cell_volume [246.3959] _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 2 0.0000 0.0000 0.2488 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1210 1 Pt Pt4 4 0.0000 0.5000 0.3742 1 Pt Pt5 2 0.5000 0.5000 0.2478 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 Pt Pt7 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004016225
TaCoSb2
data_[Ta1Co1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5373] _cell_length_b [3.5373] _cell_length_c [5.7820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaCoSb2] _chemical_formula_sum '[Ta1 Co1 Sb2]' _cell_volume [72.3495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.4806 1 Co Co1 1 0.5000 0.5000 0.7849 1 Sb Sb2 1 0.0000 0.0000 0.9477 1 Sb Sb3 1 0.5000 0.5000 0.2868 1 ]
ALEX_PBE
agm003605787
PrTmGe
data_[Pr2Tm2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3079] _cell_length_b [4.3079] _cell_length_c [11.4505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrTmGe] _chemical_formula_sum '[Pr2 Tm2 Ge2]' _cell_volume [184.0250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.2292 1 Tm Tm1 1 0.3333 0.6667 0.0000 1 Tm Tm2 1 0.6667 0.3333 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.3658 1 ]
ALEX_SCAN
agm002826125
Cr2AsF
data_[Cr8As4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1970] _cell_length_b [6.1970] _cell_length_c [6.3463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cr2AsF] _chemical_formula_sum '[Cr8 As4 F4]' _cell_volume [243.7177] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2134 0.7500 0.6250 1 As As1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004312220
SrYP2
data_[Sr2Y2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5426] _cell_length_b [5.6795] _cell_length_c [7.4689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrYP2] _chemical_formula_sum '[Sr2 Y2 P4]' _cell_volume [192.6985] _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 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.5000 0.2626 1 ]
ALEX_PBE
agm004679142
Rb3NaFe2Cl9
data_[Rb3Na1Fe2Cl9] 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 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.1992] _cell_length_b [7.1992] _cell_length_c [8.9260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3NaFe2Cl9] _chemical_formula_sum '[Rb3 Na1 Fe2 Cl9]' _cell_volume [400.6454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.6700 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Na Na2 1 0.0000 0.0000 0.5000 1 Fe Fe3 2 0.3333 0.6667 0.1680 1 Cl Cl4 6 0.1753 0.8247 0.3146 1 Cl Cl5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002010116
AcPa2P
data_[Ac3Pa6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5640] _cell_length_b [3.5640] _cell_length_c [31.6029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcPa2P] _chemical_formula_sum '[Ac3 Pa6 P3]' _cell_volume [347.6515] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Pa Pa1 6 0.0000 0.0000 0.1100 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001814166
NaCe2Os
data_[Na1Ce2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2980] _cell_length_b [3.2980] _cell_length_c [10.0157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCe2Os] _chemical_formula_sum '[Na1 Ce2 Os1]' _cell_volume [108.9367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ce Ce1 2 0.5000 0.5000 0.1805 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005402963
Li(AlAu)3
data_[Li2Al6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.0588] _cell_length_b [7.0588] _cell_length_c [7.0588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Li(AlAu)3] _chemical_formula_sum '[Li2 Al6 Au6]' _cell_volume [351.7107] _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 0.0000 1 Al Al1 6 0.0000 0.5000 0.2500 1 Au Au2 6 0.0000 0.2500 0.5000 1 ]
OQMD
476242
GdLu2Hg
data_[Gd4Lu8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4888] _cell_length_b [7.4888] _cell_length_c [7.4888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdLu2Hg] _chemical_formula_sum '[Gd4 Lu8 Hg4]' _cell_volume [419.9828] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Lu Lu1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001645282
Rb2AgHgH
data_[Rb2Ag1Hg1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3637] _cell_length_b [6.3637] _cell_length_c [3.8952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2AgHgH] _chemical_formula_sum '[Rb2 Ag1 Hg1 H1]' _cell_volume [157.7425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003674748
Na(TlIn)5
data_[Na1Tl5In5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.1667] _cell_length_b [6.1667] _cell_length_c [10.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Na(TlIn)5] _chemical_formula_sum '[Na1 Tl5 In5]' _cell_volume [350.8519] _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 0.3333 0.6667 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.3234 1 Tl Tl2 2 0.6667 0.3333 0.1907 1 Tl Tl3 1 0.0000 0.0000 0.0000 1 In In4 3 0.3472 0.1736 0.5000 1 In In5 2 0.0000 0.0000 0.2705 1 ]
ALEX_PBE
agm003289491
Ni3Te4
data_[Ni24Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7203] _cell_length_b [10.7203] _cell_length_c [10.7203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ni3Te4] _chemical_formula_sum '[Ni24 Te32]' _cell_volume [1232.0225] _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 [ Ni Ni0 16 0.1250 0.1250 0.1250 1 Ni Ni1 8 0.0000 0.0000 0.5000 1 Te Te2 32 0.1164 0.1164 0.8836 1 ]
ALEX_PBE
agm004160626
AsRhCl2
data_[As1Rh1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5152] _cell_length_b [3.5152] _cell_length_c [7.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AsRhCl2] _chemical_formula_sum '[As1 Rh1 Cl2]' _cell_volume [89.1576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.0000 0.0000 0.6758 1 Rh Rh1 1 0.5000 0.5000 0.5727 1 Cl Cl2 1 0.0000 0.0000 0.3417 1 Cl Cl3 1 0.5000 0.5000 0.9099 1 ]
ALEX_PBE
agm004827186
Tb4AsCS2
data_[Tb8As2C2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.5579] _cell_length_b [5.5579] _cell_length_c [11.1758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Tb4AsCS2] _chemical_formula_sum '[Tb8 As2 C2 S4]' _cell_volume [345.2192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.2487 1 Tb Tb1 4 0.0000 0.5000 0.0283 1 As As2 2 0.0000 0.0000 0.5000 1 C C3 2 0.0000 0.5000 0.2500 1 S S4 2 0.0000 0.0000 0.0000 1 S S5 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005456288
ZrSi4Hg
data_[Zr4Si16Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3394] _cell_length_b [7.3394] _cell_length_c [7.3394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSi4Hg] _chemical_formula_sum '[Zr4 Si16 Hg4]' _cell_volume [395.3435] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Si Si1 16 0.1251 0.1251 0.8749 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1116852
ScTi2Te
data_[Sc4Ti8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6929] _cell_length_b [6.6929] _cell_length_c [6.6929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTi2Te] _chemical_formula_sum '[Sc4 Ti8 Te4]' _cell_volume [299.8126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004165462
AlTlCo2
data_[Al1Tl1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9417] _cell_length_b [2.9417] _cell_length_c [6.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTlCo2] _chemical_formula_sum '[Al1 Tl1 Co2]' _cell_volume [56.0726] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Co Co2 2 0.5000 0.5000 0.2879 1 ]
ALEX_PBE
agm001262613
YThSb
data_[Y1Th1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.2275] _cell_length_b [5.2275] _cell_length_c [3.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YThSb] _chemical_formula_sum '[Y1 Th1 Sb1]' _cell_volume [91.8019] _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 0.5462 1 Th Th1 1 0.3333 0.6667 0.0438 1 Sb Sb2 1 0.6667 0.3333 0.4100 1 ]
ALEX_PBE
agm005844877
Ti2In2C
data_[Ti6In6C3] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1915] _cell_length_b [3.1915] _cell_length_c [29.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2In2C] _chemical_formula_sum '[Ti6 In6 C3]' _cell_volume [260.6430] _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 [ Ti Ti0 6 0.0000 0.0000 0.2964 1 In In1 6 0.0000 0.0000 0.5485 1 C C2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003641491
Pm4ScCd5
data_[Pm4Sc1Cd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7370] _cell_length_b [3.7370] _cell_length_c [19.2556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4ScCd5] _chemical_formula_sum '[Pm4 Sc1 Cd5]' _cell_volume [268.9013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.1903 1 Pm Pm1 2 0.0000 0.0000 0.3967 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Cd Cd3 2 0.5000 0.5000 0.0840 1 Cd Cd4 2 0.5000 0.5000 0.2942 1 Cd Cd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005087783
SrLiTmF6
data_[Sr2Li2Tm2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5158] _cell_length_b [5.5158] _cell_length_c [10.5970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrLiTmF6] _chemical_formula_sum '[Sr2 Li2 Tm2 F12]' _cell_volume [279.2092] _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 Li Li1 2 0.3333 0.6667 0.7500 1 Tm Tm2 2 0.3333 0.6667 0.2500 1 F F3 12 0.0064 0.3589 0.6406 1 ]
ALEX_PBE
agm003899880
LaCuTe2
data_[La2Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5158] _cell_length_b [4.2979] _cell_length_c [12.3205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaCuTe2] _chemical_formula_sum '[La2 Cu2 Te4]' _cell_volume [239.1244] _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 0.5000 0.0000 0.4349 1 Cu Cu1 2 0.0000 0.0000 0.8177 1 Te Te2 2 0.0000 0.0000 0.0243 1 Te Te3 2 0.5000 0.0000 0.7239 1 ]
ALEX_PBE
agm001510428
YTc2SnTe
data_[Y1Tc2Sn1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9586] _cell_length_b [4.9586] _cell_length_c [5.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTc2SnTe] _chemical_formula_sum '[Y1 Tc2 Sn1 Te1]' _cell_volume [139.9507] _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 Tc Tc1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004545426
Ca2P2Os2C
data_[Ca4P4Os4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2269] _cell_length_b [3.9333] _cell_length_c [6.8158] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2P2Os2C] _chemical_formula_sum '[Ca4 P4 Os4 C2]' _cell_volume [246.1747] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0651 0.5000 0.3117 1 P P1 4 0.1807 0.0000 0.7204 1 Os Os2 4 0.1911 0.0000 0.0775 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001665415
MnSn2HgSb
data_[Mn1Sn2Hg1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0810] _cell_length_b [5.0810] _cell_length_c [4.9898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSn2HgSb] _chemical_formula_sum '[Mn1 Sn2 Hg1 Sb1]' _cell_volume [128.8210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004981736
LaTb6SmEr2
data_[La4Tb24Sm4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3405] _cell_length_b [14.9921] _cell_length_c [9.4352] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaTb6SmEr2] _chemical_formula_sum '[La4 Tb24 Sm4 Er8]' _cell_volume [1316.3253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0639 0.1770 0.4412 1 Tb Tb1 8 0.0915 0.3844 0.6127 1 Tb Tb2 8 0.2203 0.2283 0.8213 1 La La3 4 0.0000 0.0399 0.7500 1 Sm Sm4 4 0.0000 0.4110 0.2500 1 Er Er5 8 0.2484 0.4493 0.9459 1 ]
ALEX_PBE
agm003971112
KCr2Hg
data_[K1Cr2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0134] _cell_length_b [5.0372] _cell_length_c [6.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KCr2Hg] _chemical_formula_sum '[K1 Cr2 Hg1]' _cell_volume [100.5029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 Cr Cr1 2 0.2460 0.0000 0.1090 1 Hg Hg2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004657188
PrNd3(DyTm3)2
data_[Pr2Nd6Dy4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1854] _cell_length_b [10.7104] _cell_length_c [11.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrNd3(DyTm3)2] _chemical_formula_sum '[Pr2 Nd6 Dy4 Tm12]' _cell_volume [764.0646] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.1667 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3333 0.0000 1 Tm Tm4 8 0.2500 0.3330 0.7517 1 Tm Tm5 4 0.2489 0.5000 0.2482 1 ]
ALEX_PBE
agm005782717
Li2YAu6
data_[Li4Y2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0974] _cell_length_b [14.6576] _cell_length_c [5.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2YAu6] _chemical_formula_sum '[Li4 Y2 Au12]' _cell_volume [334.9085] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3374 0.0000 1 Y Y1 2 0.0000 0.0000 0.5000 1 Au Au2 8 0.1696 0.1736 0.3189 1 Au Au3 4 0.1600 0.5000 0.8354 1 ]
ALEX_PBE
agm001258571
PuGaGe
data_[Pu1Ga1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5633] _cell_length_b [4.5633] _cell_length_c [3.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PuGaGe] _chemical_formula_sum '[Pu1 Ga1 Ge1]' _cell_volume [61.2061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.6667 0.3333 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001932628
MgGa2Si
data_[Mg3Ga6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8852] _cell_length_b [3.8852] _cell_length_c [18.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgGa2Si] _chemical_formula_sum '[Mg3 Ga6 Si3]' _cell_volume [244.5155] _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 3 -0.0000 -0.0000 0.5000 1 Ga Ga1 6 0.0000 0.0000 0.2680 1 Si Si2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004873765
BaRu2PbO8
data_[Ba2Ru4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2190] _cell_length_b [6.1755] _cell_length_c [8.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6516] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaRu2PbO8] _chemical_formula_sum '[Ba2 Ru4 Pb2 O16]' _cell_volume [485.8308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.1208 0.5000 0.2612 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0131 0.2544 0.2645 1 O O4 4 0.2156 0.5000 0.0817 1 O O5 4 0.2361 0.5000 0.4321 1 ]
ALEX_PBE
agm001638382
ScTi2PbO
data_[Sc1Ti2Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1839] _cell_length_b [4.1839] _cell_length_c [4.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTi2PbO] _chemical_formula_sum '[Sc1 Ti2 Pb1 O1]' _cell_volume [81.6417] _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 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002182065
TlBiS2
data_[Tl4Bi4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2393] _cell_length_b [7.6782] _cell_length_c [7.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6820] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlBiS2] _chemical_formula_sum '[Tl4 Bi4 S8]' _cell_volume [419.7416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.4189 0.7500 1 Bi Bi1 4 0.0000 0.1043 0.2500 1 S S2 8 0.1979 0.1237 0.7249 1 ]
OQMD
1399372
AlSO4F
data_[Al2S2O8F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9010] _cell_length_b [4.9364] _cell_length_c [6.8603] _cell_angle_alpha [109.7318] _cell_angle_beta [108.4175] _cell_angle_gamma [92.5910] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AlSO4F] _chemical_formula_sum '[Al2 S2 O8 F2]' _cell_volume [146.0670] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 S S2 2 0.3807 0.6541 0.7448 1 O O3 2 0.2563 0.3495 0.6046 1 O O4 2 0.2633 0.7541 0.9263 1 O O5 2 0.3016 0.3272 0.1622 1 O O6 2 0.3194 0.8350 0.6080 1 F F7 2 0.0627 0.9031 0.2404 1 ]
OQMD
365219
SrZnPt2
data_[Sr4Zn4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8003] _cell_length_b [6.8003] _cell_length_c [6.8003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrZnPt2] _chemical_formula_sum '[Sr4 Zn4 Pt8]' _cell_volume [314.4681] _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 [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001010661
SmPtF
data_[Sm2Pt2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.7178] _cell_length_b [3.8257] _cell_length_c [7.6056] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SmPtF] _chemical_formula_sum '[Sm2 Pt2 F2]' _cell_volume [107.6777] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2093 0.2500 0.2874 1 Pt Pt1 2 0.3069 0.2500 0.8957 1 F F2 2 0.2515 0.7500 0.5003 1 ]
ALEX_PBE
agm004942551
LiCa2ZnCu6
data_[Li2Ca4Zn2Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2732] _cell_length_b [4.8711] _cell_length_c [8.6424] _cell_angle_alpha [90.0000] _cell_angle_beta [134.7573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiCa2ZnCu6] _chemical_formula_sum '[Li2 Ca4 Zn2 Cu12]' _cell_volume [366.8919] _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 0.5000 0.0000 1 Ca Ca1 4 0.2475 0.5000 0.6992 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 Cu Cu3 8 0.0141 0.2519 0.7610 1 Cu Cu4 4 0.2500 0.5000 0.0676 1 ]
ALEX_PBE
agm004368405
YMg2P
data_[Y2Mg4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.6011] _cell_length_b [5.2457] _cell_length_c [7.4543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [YMg2P] _chemical_formula_sum '[Y2 Mg4 P2]' _cell_volume [179.9146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7006 1 Mg Mg1 2 0.0000 0.0000 0.0230 1 Mg Mg2 2 0.0000 0.5000 0.2903 1 P P3 2 0.0000 0.0000 0.4862 1 ]
ALEX_PBE
agm004430804
CuAg2Cl
data_[Cu1Ag2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3310] _cell_length_b [3.3310] _cell_length_c [6.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuAg2Cl] _chemical_formula_sum '[Cu1 Ag2 Cl1]' _cell_volume [71.6731] _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 1 0.0000 0.0000 0.7740 1 Ag Ag1 1 0.0000 0.0000 0.2212 1 Ag Ag2 1 0.5000 0.5000 0.9756 1 Cl Cl3 1 0.5000 0.5000 0.5292 1 ]
ALEX_PBE
agm005540782
InF2
data_[In4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8856] _cell_length_b [3.7935] _cell_length_c [6.1108] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InF2] _chemical_formula_sum '[In4 F8]' _cell_volume [186.9670] _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 0.1674 0.5000 0.1831 1 F F1 4 0.1264 0.0000 0.4107 1 F F2 4 0.2196 0.5000 0.8356 1 ]
ALEX_PBE
agm003765477
CoSn6Ir
data_[Co2Sn12Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9329] _cell_length_b [12.1461] _cell_length_c [6.3717] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoSn6Ir] _chemical_formula_sum '[Co2 Sn12 Ir2]' _cell_volume [373.9479] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.0055 0.1824 0.2570 1 Sn Sn2 4 0.0148 0.5000 0.2529 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001938399
AcCd2Pd
data_[Ac3Cd6Pd3] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7113] _cell_length_b [4.7113] _cell_length_c [16.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcCd2Pd] _chemical_formula_sum '[Ac3 Cd6 Pd3]' _cell_volume [320.2457] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.2103 1 Pd Pd2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005095223
DySnHgBr6
data_[Dy1Sn1Hg1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.2351] _cell_length_b [7.2351] _cell_length_c [8.7128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [DySnHgBr6] _chemical_formula_sum '[Dy1 Sn1 Hg1 Br6]' _cell_volume [394.9801] _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 0.6667 0.3333 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.3333 0.6667 0.0000 1 Br Br3 6 0.3348 0.0295 0.3132 1 ]
ALEX_PBE
agm005529277
Sc2Au13
data_[Sc6Au39] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4138] _cell_length_b [7.4138] _cell_length_c [18.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2Au13] _chemical_formula_sum '[Sc6 Au39]' _cell_volume [893.8811] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.3395 1 Au Au1 18 0.0679 0.5339 0.7270 1 Au Au2 18 0.0817 0.5409 0.8820 1 Au Au3 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003585413
Pr3Zn8Cd
data_[Pr9Zn24Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5648] _cell_length_b [5.5648] _cell_length_c [27.2443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pr3Zn8Cd] _chemical_formula_sum '[Pr9 Zn24 Cd3]' _cell_volume [730.6546] _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 [ Pr Pr0 3 0.0000 0.0000 0.3772 1 Pr Pr1 3 0.0000 0.0000 0.5041 1 Pr Pr2 3 0.0000 0.0000 0.9942 1 Zn Zn3 9 0.1683 0.3367 0.2715 1 Zn Zn4 9 0.1685 0.3370 0.7710 1 Zn Zn5 3 0.0000 0.0000 0.1869 1 Zn Zn6 3 0.0000 0.0000 0.6891 1 Cd Cd7 3 0.0000 0.0000 0.8711 1 ]
ALEX_PBE
agm002224533
PrVN3
data_[Pr2V2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.9732] _cell_length_b [5.9731] _cell_length_c [6.3708] _cell_angle_alpha [110.7617] _cell_angle_beta [101.5472] _cell_angle_gamma [90.5802] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PrVN3] _chemical_formula_sum '[Pr2 V2 N6]' _cell_volume [137.9693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.1526 0.3106 0.7319 1 V V1 2 0.3052 0.1228 0.1545 1 N N2 2 0.2009 0.9375 0.8368 1 N N3 2 0.3074 0.4211 0.1697 1 N N4 2 0.3679 0.0001 0.4166 1 ]
ALEX_PBE
agm002590957
BaScPb3
data_[Ba1Sc1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6593] _cell_length_b [5.6593] _cell_length_c [5.6593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaScPb3] _chemical_formula_sum '[Ba1 Sc1 Pb3]' _cell_volume [181.2581] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003398305
Dy2Er2Cd
data_[Dy8Er8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.0384] _cell_length_b [5.0384] _cell_length_c [24.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Dy2Er2Cd] _chemical_formula_sum '[Dy8 Er8 Cd4]' _cell_volume [631.0263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0000 0.3272 1 Er Er1 8 0.0000 0.0000 0.1765 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005494151
PtC3
data_[Pt4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3779] _cell_length_b [3.3779] _cell_length_c [16.4758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PtC3] _chemical_formula_sum '[Pt4 C12]' _cell_volume [187.9922] _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 [ Pt Pt0 4 0.0000 0.0000 0.3172 1 C C1 4 0.0000 0.0000 0.0468 1 C C2 4 0.0000 0.5000 0.0000 1 C C3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004478034
Cs2YSnI6
data_[Cs4Y2Sn2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.7498] _cell_length_b [8.7498] _cell_length_c [13.7215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2YSnI6] _chemical_formula_sum '[Cs4 Y2 Sn2 I12]' _cell_volume [1050.5065] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 I I3 8 0.2451 0.2451 0.5000 1 I I4 4 0.0000 0.0000 0.2791 1 ]
ALEX_PBE
agm003529558
Al8Cu2Tc
data_[Al16Cu4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1663] _cell_length_b [4.4133] _cell_length_c [4.8256] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5350] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al8Cu2Tc] _chemical_formula_sum '[Al16 Cu4 Tc2]' _cell_volume [353.8879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0533 0.0000 0.8577 1 Al Al1 4 0.0797 0.5000 0.5288 1 Al Al2 4 0.1542 0.5000 0.0849 1 Al Al3 4 0.2488 0.0000 0.3266 1 Cu Cu4 4 0.1890 0.0000 0.7699 1 Tc Tc5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004382967
ZrCo2Tc
data_[Zr2Co4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2336] _cell_length_b [4.2355] _cell_length_c [8.5477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ZrCo2Tc] _chemical_formula_sum '[Zr2 Co4 Tc2]' _cell_volume [117.0695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.2494 1 Co Co1 2 0.0000 0.0000 0.0053 1 Co Co2 2 0.0000 0.5000 0.7523 1 Tc Tc3 2 0.0000 0.0000 0.4930 1 ]
OQMD
1462475
AcAgB4
data_[Ac1Ag1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2957] _cell_length_b [3.2957] _cell_length_c [7.8760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AcAgB4] _chemical_formula_sum '[Ac1 Ag1 B4]' _cell_volume [74.0832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 B B2 4 0.3333 0.6667 0.2213 1 ]
ALEX_PBE
agm003673014
Rb5SnSe5
data_[Rb10Sn2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5393] _cell_length_b [6.6109] _cell_length_c [9.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6812] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb5SnSe5] _chemical_formula_sum '[Rb10 Sn2 Se10]' _cell_volume [897.2380] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1678 0.5000 0.8421 1 Rb Rb1 4 0.1946 0.5000 0.3010 1 Rb Rb2 2 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 Se Se4 4 0.1276 0.0000 0.8660 1 Se Se5 4 0.1361 0.0000 0.2804 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004293451
MgZr2Pt
data_[Mg4Zr8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7817] _cell_length_b [6.7817] _cell_length_c [6.7817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZr2Pt] _chemical_formula_sum '[Mg4 Zr8 Pt4]' _cell_volume [311.9046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002770581
MoNCl2
data_[Mo3N3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1923] _cell_length_b [3.1923] _cell_length_c [29.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MoNCl2] _chemical_formula_sum '[Mo3 N3 Cl6]' _cell_volume [264.4395] _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 [ Mo Mo0 3 -0.0000 -0.0000 0.5000 1 N N1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.1105 1 ]
ALEX_PBE
agm001764686
RbP2SF
data_[Rb1P2S1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4214] _cell_length_b [4.4214] _cell_length_c [5.5540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbP2SF] _chemical_formula_sum '[Rb1 P2 S1 F1]' _cell_volume [108.5743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001170100
TbEuAl4
data_[Tb4Eu4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9669] _cell_length_b [7.9669] _cell_length_c [7.9669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbEuAl4] _chemical_formula_sum '[Tb4 Eu4 Al16]' _cell_volume [505.6687] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Al Al2 16 0.1251 0.1251 0.8749 1 ]
ALEX_PBE
agm005128223
La2CeNd
data_[La6Ce3Nd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6539] _cell_length_b [3.6539] _cell_length_c [35.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2CeNd] _chemical_formula_sum '[La6 Ce3 Nd3]' _cell_volume [414.4338] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7529 1 La La1 3 0.0000 0.0000 0.9146 1 Ce Ce2 3 0.0000 0.0000 0.5003 1 Nd Nd3 3 0.0000 0.0000 0.3322 1 ]
ALEX_PBE
agm005638894
NaSn2Hg
data_[Na2Sn4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4794] _cell_length_b [9.9629] _cell_length_c [3.2242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaSn2Hg] _chemical_formula_sum '[Na2 Sn4 Hg2]' _cell_volume [208.1347] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.5000 1 Sn Sn1 4 0.2500 0.2500 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005804955
Ti6GaRe
data_[Ti12Ga2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6709] _cell_length_b [5.7836] _cell_length_c [9.7048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ti6GaRe] _chemical_formula_sum '[Ti12 Ga2 Re2]' _cell_volume [262.1739] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.2377 0.1569 1 Ti Ti1 4 0.5000 0.2427 0.3423 1 Ti Ti2 2 0.0000 0.0000 0.9103 1 Ti Ti3 2 0.5000 0.0000 0.5917 1 Ga Ga4 2 0.0000 0.0000 0.4153 1 Re Re5 2 0.5000 0.0000 0.0840 1 ]
ALEX_PBE
agm005187383
TmMgTlPb
data_[Tm1Mg1Tl1Pb1] 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 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4144] _cell_length_b [4.7253] _cell_length_c [4.9454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TmMgTlPb] _chemical_formula_sum '[Tm1 Mg1 Tl1 Pb1]' _cell_volume [103.1559] _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 0.0000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003489353
Zn(InAg3)2
data_[Zn2In4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.9164] _cell_length_b [8.9164] _cell_length_c [4.2028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Zn(InAg3)2] _chemical_formula_sum '[Zn2 In4 Ag12]' _cell_volume [334.1317] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1748 0.8252 0.5000 1 Ag Ag2 8 0.0033 0.6680 0.0000 1 Ag Ag3 4 0.1546 0.1546 0.5000 1 ]
ALEX_PBE
agm001459238
KCaGa2Pb
data_[K1Ca1Ga2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7561] _cell_length_b [5.7561] _cell_length_c [5.9479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaGa2Pb] _chemical_formula_sum '[K1 Ca1 Ga2 Pb1]' _cell_volume [197.0736] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005045782
ErZnGa3Co
data_[Er4Zn4Ga12Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5582] _cell_length_b [11.7963] _cell_length_c [5.6960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErZnGa3Co] _chemical_formula_sum '[Er4 Zn4 Ga12 Co4]' _cell_volume [440.6602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.2040 0.7500 1 Zn Zn1 4 0.0000 0.4406 0.7500 1 Ga Ga2 8 0.1968 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.3310 0.2500 1 Co Co4 4 0.0000 0.1305 0.2500 1 ]
ALEX_PBE
agm003286084
Al2Rh13
data_[Al2Rh13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6926] _cell_length_b [6.0429] _cell_length_c [8.1641] _cell_angle_alpha [72.7728] _cell_angle_beta [73.5346] _cell_angle_gamma [82.9372] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al2Rh13] _chemical_formula_sum '[Al2 Rh13]' _cell_volume [211.8633] _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 0.3228 0.0012 0.6757 1 Rh Rh1 2 0.0690 0.4041 0.7326 1 Rh Rh2 2 0.1404 0.8034 0.4680 1 Rh Rh3 2 0.2011 0.1989 0.2008 1 Rh Rh4 2 0.2649 0.5978 0.9329 1 Rh Rh5 2 0.4003 0.3944 0.4021 1 Rh Rh6 2 0.4643 0.8034 0.1323 1 Rh Rh7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004384235
KSrSb2
data_[K2Sr2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.0764] _cell_length_b [4.1416] _cell_length_c [5.5029] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KSrSb2] _chemical_formula_sum '[K2 Sr2 Sb4]' _cell_volume [277.6475] _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 0.2696 0.0000 0.7980 1 Sr Sr1 2 0.4892 0.0000 0.4595 1 Sb Sb2 2 0.0298 0.0000 0.9894 1 Sb Sb3 2 0.2114 0.5000 0.2531 1 ]
ALEX_PBE
agm002317454
Tb2SiNi2
data_[Tb4Si2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8867] _cell_length_b [6.8867] _cell_length_c [3.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2SiNi2] _chemical_formula_sum '[Tb4 Si2 Ni4]' _cell_volume [183.0922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1811 0.3189 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1266 0.6266 0.0000 1 ]
OQMD
409128
DyPa2Ni
data_[Dy4Pa8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0619] _cell_length_b [7.0619] _cell_length_c [7.0619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyPa2Ni] _chemical_formula_sum '[Dy4 Pa8 Ni4]' _cell_volume [352.1863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002333278
HfCo2
data_[Hf3Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.3049] _cell_length_b [6.3049] _cell_length_c [3.5139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HfCo2] _chemical_formula_sum '[Hf3 Co6]' _cell_volume [120.9712] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.5911 0.0000 1 Co Co1 3 0.0000 0.2385 0.5000 1 Co Co2 2 0.3333 0.6667 0.5000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001691948
HCSCl2
data_[H1C1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9164] _cell_length_b [4.9164] _cell_length_c [3.2009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HCSCl2] _chemical_formula_sum '[H1 C1 S1 Cl2]' _cell_volume [77.3692] _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 0.0000 0.0000 0.0000 1 C C1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002642576
BPtBr2
data_[B4Pt4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7329] _cell_length_b [6.7329] _cell_length_c [6.7329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BPtBr2] _chemical_formula_sum '[B4 Pt4 Br8]' _cell_volume [305.2220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]