Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
ALEX_PBE
agm002012334
Ba2BiN
data_[Ba6Bi3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9527] _cell_length_b [3.9527] _cell_length_c [30.7316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2BiN] _chemical_formula_sum '[Ba6 Bi3 N3]' _cell_volume [415.8218] _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 [ Ba Ba0 6 0.0000 0.0000 0.1172 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1343566
AlF3
data_[Al4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.7681] _cell_length_b [8.2561] _cell_length_c [4.4444] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8629] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlF3] _chemical_formula_sum '[Al4 F12]' _cell_volume [163.4867] _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 0.1659 0.0000 1 F F1 8 0.2418 0.1814 0.7665 1 F F2 4 0.2135 0.0000 0.2379 1 ]
ALEX_PBE
agm001329638
AcGdMgCd
data_[Ac4Gd4Mg4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9153] _cell_length_b [7.9153] _cell_length_c [7.9153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcGdMgCd] _chemical_formula_sum '[Ac4 Gd4 Mg4 Cd4]' _cell_volume [495.9164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm004212716
BaSi2W
data_[Ba2Si4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2965] _cell_length_b [7.6678] _cell_length_c [2.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5706] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaSi2W] _chemical_formula_sum '[Ba2 Si4 W2]' _cell_volume [156.9346] _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 0.5000 0.5000 1 Si Si1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004868350
Li2MgBrO4
data_[Li8Mg4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4142] _cell_length_b [8.2583] _cell_length_c [6.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [128.2527] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2MgBrO4] _chemical_formula_sum '[Li8 Mg4 Br4 O16]' _cell_volume [340.0042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.0000 1 Li Li1 4 0.2500 0.2500 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Br Br3 4 0.2500 0.2500 0.5000 1 O O4 8 0.0376 0.2510 0.5419 1 O O5 8 0.2220 0.0081 0.4457 1 ]
ALEX_PBE
agm003155675
GaCoRe
data_[Ga2Co2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7011] _cell_length_b [2.7011] _cell_length_c [10.9144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GaCoRe] _chemical_formula_sum '[Ga2 Co2 Re2]' _cell_volume [79.6293] _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 [ Ga Ga0 2 0.0000 0.0000 0.0094 1 Co Co1 2 0.0000 0.0000 0.6691 1 Re Re2 2 0.0000 0.0000 0.3215 1 ]
ALEX_PBE
agm005472568
SbP4Rh
data_[Sb4P16Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3908] _cell_length_b [7.3908] _cell_length_c [7.3908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbP4Rh] _chemical_formula_sum '[Sb4 P16 Rh4]' _cell_volume [403.7224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0000 0.0000 0.0000 1 P P1 16 0.1148 0.3852 0.8852 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003353244
Th3In2Hg7
data_[Th6In4Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7414] _cell_length_b [29.9517] _cell_length_c [4.5079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Th3In2Hg7] _chemical_formula_sum '[Th6 In4 Hg14]' _cell_volume [640.1814] _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 [ Th Th0 4 0.0000 0.3103 0.0000 1 Th Th1 2 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.1365 0.5000 1 Hg Hg3 4 0.0000 0.0770 0.0000 1 Hg Hg4 4 0.0000 0.2266 0.5000 1 Hg Hg5 4 0.0000 0.4212 0.5000 1 Hg Hg6 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006063249
Tb4Pm7Nd
data_[Tb4Pm7Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3245] _cell_length_b [7.3046] _cell_length_c [9.0068] _cell_angle_alpha [90.0217] _cell_angle_beta [103.5192] _cell_angle_gamma [89.9975] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb4Pm7Nd] _chemical_formula_sum '[Tb4 Pm7 Nd1]' _cell_volume [404.5684] _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 2 0.2199 0.5002 0.6656 1 Tb Tb1 2 0.2784 0.2524 0.3338 1 Pm Pm2 2 0.2224 0.0001 0.6659 1 Pm Pm3 2 0.2794 0.7483 0.3350 1 Pm Pm4 2 0.4999 0.2522 0.0010 1 Pm Pm5 1 0.0000 0.5000 0.0000 1 Nd Nd6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002252874
ZrAlAg
data_[Zr3Al3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7551] _cell_length_b [6.7551] _cell_length_c [4.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ZrAlAg] _chemical_formula_sum '[Zr3 Al3 Ag3]' _cell_volume [164.2272] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.4231 0.5000 1 Al Al1 3 0.0000 0.7534 0.0000 1 Ag Ag2 2 0.3333 0.6667 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003758702
ZnCu5Si
data_[Zn4Cu20Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3818] _cell_length_b [6.9456] _cell_length_c [8.5678] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8272] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ZnCu5Si] _chemical_formula_sum '[Zn4 Cu20 Si4]' _cell_volume [354.9566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.4960 0.7500 1 Cu Cu1 8 0.1065 0.3366 0.0374 1 Cu Cu2 8 0.2036 0.1813 0.3467 1 Si Si3 4 0.0000 0.0000 0.0000 1 Cu Cu4 4 0.0000 0.1424 0.7500 1 ]
ALEX_PBE
agm005448443
CdFe4Au
data_[Cd4Fe16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0063] _cell_length_b [7.0063] _cell_length_c [7.0063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdFe4Au] _chemical_formula_sum '[Cd4 Fe16 Au4]' _cell_volume [343.9286] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1255 0.1255 0.6255 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003215569
Fe2NiO4
data_[Fe8Ni4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3547] _cell_length_b [8.3490] _cell_length_c [5.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [133.7593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Fe2NiO4] _chemical_formula_sum '[Fe8 Ni4 O16]' _cell_volume [301.1456] _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 [ Fe Fe0 4 0.0000 0.1164 0.7500 1 Fe Fe1 4 0.2500 0.2500 0.5000 1 Ni Ni2 4 0.0000 0.5000 0.0000 1 O O3 8 0.0149 0.2506 0.5028 1 O O4 8 0.2397 0.4845 0.4852 1 ]
QE_TB
JQE-388776
CrP
data_[Cr2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.8804] _cell_length_b [4.1555] _cell_length_c [4.3038] _cell_angle_alpha [75.2799] _cell_angle_beta [88.6522] _cell_angle_gamma [81.2235] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CrP] _chemical_formula_sum '[Cr2 P2]' _cell_volume [49.2343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.3641 0.2662 0.3863 1 Cr Cr1 1 0.9605 0.9484 0.9911 1 P P2 1 0.0869 0.7829 0.5373 1 P P3 1 0.3767 0.3919 0.8802 1 ]
OQMD
1644719
YbDyCu2
data_[Yb2Dy2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4129] _cell_length_b [5.4382] _cell_length_c [7.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [YbDyCu2] _chemical_formula_sum '[Yb2 Dy2 Cu4]' _cell_volume [170.5759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.5000 0.3849 0.8183 1 Dy Dy1 2 0.0000 0.1115 0.1830 1 Cu Cu2 2 0.0000 0.3740 0.5322 1 Cu Cu3 2 0.5000 0.1238 0.4665 1 ]
ALEX_PBE
agm005928564
Tl2BiAu9
data_[Tl6Bi3Au27] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6389] _cell_length_b [5.6389] _cell_length_c [28.4738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2BiAu9] _chemical_formula_sum '[Tl6 Bi3 Au27]' _cell_volume [784.0766] _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 [ Tl Tl0 6 0.0000 0.0000 0.1356 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 Au Au2 18 0.0015 0.5007 0.9165 1 Au Au3 6 0.0000 0.0000 0.3321 1 Au Au4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001480359
TlHPb2Cl
data_[Tl1H1Pb2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6908] _cell_length_b [4.6908] _cell_length_c [5.8420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlHPb2Cl] _chemical_formula_sum '[Tl1 H1 Pb2 Cl1]' _cell_volume [128.5443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001653536
Ba2CdRuC
data_[Ba2Cd1Ru1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9597] _cell_length_b [5.9597] _cell_length_c [3.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdRuC] _chemical_formula_sum '[Ba2 Cd1 Ru1 C1]' _cell_volume [139.9260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001593614
SrCaTeRu2
data_[Sr1Ca1Te1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9211] _cell_length_b [4.9211] _cell_length_c [6.1018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCaTeRu2] _chemical_formula_sum '[Sr1 Ca1 Te1 Ru2]' _cell_volume [147.7684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002927696
K(InBi)2
data_[K2In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4665] _cell_length_b [5.4665] _cell_length_c [11.1199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(InBi)2] _chemical_formula_sum '[K2 In4 Bi4]' _cell_volume [332.2918] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3739 1 Bi Bi2 4 0.0000 0.5000 0.2500 1 ]
QE_TB
JQE-782337
SrCr
data_[Sr2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0105] _cell_length_b [4.4916] _cell_length_c [3.7289] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrCr] _chemical_formula_sum '[Sr2 Cr2]' _cell_volume [106.3881] _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 Cr Cr1 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003977239
SrLi2Sb
data_[Sr1Li2Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6452] _cell_length_b [4.6452] _cell_length_c [4.8168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLi2Sb] _chemical_formula_sum '[Sr1 Li2 Sb1]' _cell_volume [103.9382] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004680724
Cs3Tb3GeO8
data_[Cs9Tb9Ge3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8696] _cell_length_b [6.8696] _cell_length_c [20.8843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3Tb3GeO8] _chemical_formula_sum '[Cs9 Tb9 Ge3 O24]' _cell_volume [853.5110] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.5000 1 Tb Tb1 9 0.0000 0.5000 0.0000 1 Ge Ge2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0399 0.5200 0.7172 1 O O4 6 0.0000 0.0000 0.2803 1 ]
MP
mp-754110
SmAgO2
data_[Sm2Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6586] _cell_length_b [3.6586] _cell_length_c [12.5351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SmAgO2] _chemical_formula_sum '[Sm2 Ag2 O4]' _cell_volume [145.3096] _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 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.0842 1 ]
ALEX_PBE
agm001622384
Li2ScCdO
data_[Li2Sc1Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3968] _cell_length_b [4.3968] _cell_length_c [4.1145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2ScCdO] _chemical_formula_sum '[Li2 Sc1 Cd1 O1]' _cell_volume [79.5419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004562863
Cs2Ce(HO2)2
data_[Cs4Ce2H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1284] _cell_length_b [3.5608] _cell_length_c [6.8610] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ce(HO2)2] _chemical_formula_sum '[Cs4 Ce2 H4 O8]' _cell_volume [325.1665] _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 0.1426 0.0000 0.5872 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 H H2 4 0.2107 0.0000 0.0693 1 O O3 4 0.0136 0.5000 0.8080 1 O O4 4 0.1800 0.0000 0.1769 1 ]
ALEX_PBE
agm001934832
EuHo2Ru
data_[Eu3Ho6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7952] _cell_length_b [3.7952] _cell_length_c [31.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuHo2Ru] _chemical_formula_sum '[Eu3 Ho6 Ru3]' _cell_volume [390.4229] _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 [ Eu Eu0 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.1155 1 Ru Ru2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001462831
LaMgRe2Ru
data_[La1Mg1Re2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7997] _cell_length_b [4.7997] _cell_length_c [4.7999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaMgRe2Ru] _chemical_formula_sum '[La1 Mg1 Re2 Ru1]' _cell_volume [110.5735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002640456
B2PPd
data_[B8P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6029] _cell_length_b [5.6029] _cell_length_c [5.6029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [B2PPd] _chemical_formula_sum '[B8 P4 Pd4]' _cell_volume [175.8911] _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 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004230671
Be2FeIr
data_[Be4Fe2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7863] _cell_length_b [3.8178] _cell_length_c [7.9280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Be2FeIr] _chemical_formula_sum '[Be4 Fe2 Ir2]' _cell_volume [84.3349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.7409 1 Be Be1 2 0.0000 0.5000 0.0105 1 Fe Fe2 2 0.0000 0.5000 0.4891 1 Ir Ir3 2 0.0000 0.0000 0.2595 1 ]
QE_TB
JQE-731171
Re2Pt
data_[Re4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.5343] _cell_length_b [3.7811] _cell_length_c [7.8328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Re2Pt] _chemical_formula_sum '[Re4 Pt2]' _cell_volume [75.0571] _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 [ Re Re0 4 0.0000 0.0000 0.3296 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003771228
RbRhPb6
data_[Rb1Rh1Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9516] _cell_length_b [4.9516] _cell_length_c [10.5414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbRhPb6] _chemical_formula_sum '[Rb1 Rh1 Pb6]' _cell_volume [258.4602] _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 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.5000 0.3478 1 Pb Pb3 2 0.5000 0.5000 0.1548 1 ]
ALEX_PBE
agm005669731
TlPdS2
data_[Tl4Pd4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5612] _cell_length_b [13.8307] _cell_length_c [6.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TlPdS2] _chemical_formula_sum '[Tl4 Pd4 S8]' _cell_volume [430.3039] _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 0.3136 0.2500 1 Pd Pd1 4 0.0000 0.0046 0.2500 1 S S2 8 0.0000 0.1154 0.5061 1 ]
ALEX_PBE
agm003745755
Mg4ZnIr
data_[Mg16Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.9801] _cell_length_b [12.1070] _cell_length_c [5.4268] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mg4ZnIr] _chemical_formula_sum '[Mg16 Zn4 Ir4]' _cell_volume [484.8190] _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 8 0.1111 0.1795 0.5635 1 Mg Mg1 8 0.2081 0.4226 0.8368 1 Zn Zn2 4 0.0000 0.3738 0.2500 1 Ir Ir3 4 0.0000 0.0024 0.7500 1 ]
OQMD
697328
MgTiInCo
data_[Mg4Ti4In4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3434] _cell_length_b [6.3434] _cell_length_c [6.3434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTiInCo] _chemical_formula_sum '[Mg4 Ti4 In4 Co4]' _cell_volume [255.2489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005845173
CePmIn4
data_[Ce2Pm2In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0389] _cell_length_b [7.3532] _cell_length_c [8.7034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CePmIn4] _chemical_formula_sum '[Ce2 Pm2 In8]' _cell_volume [322.4795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5038 1 Pm Pm1 2 0.0000 0.5000 0.4958 1 In In2 4 0.0000 0.2403 0.1667 1 In In3 4 0.0000 0.2498 0.8335 1 ]
ALEX_PBE
agm004239333
FeOsW2
data_[Fe2Os2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8320] _cell_length_b [3.8320] _cell_length_c [7.8834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [FeOsW2] _chemical_formula_sum '[Fe2 Os2 W4]' _cell_volume [115.7640] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.7500 1 W W2 2 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005760704
CaAcCd4
data_[Ca2Ac2Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5110] _cell_length_b [4.5110] _cell_length_c [18.0083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaAcCd4] _chemical_formula_sum '[Ca2 Ac2 Cd8]' _cell_volume [366.4571] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0775 1 Cd Cd3 4 0.0000 0.5000 0.1683 1 ]
ALEX_PBE
agm005867680
In9Ga2Bi
data_[In9Ga2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5446] _cell_length_b [4.5446] _cell_length_c [15.3830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In9Ga2Bi] _chemical_formula_sum '[In9 Ga2 Bi1]' _cell_volume [317.7083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.5000 0.1779 1 In In1 2 0.0000 0.5000 0.5000 1 In In2 2 0.5000 0.5000 0.3389 1 In In3 1 0.5000 0.5000 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.3417 1 Bi Bi5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005763731
CoCuRh6
data_[Co2Cu2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4906] _cell_length_b [3.7889] _cell_length_c [7.6102] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6240] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoCuRh6] _chemical_formula_sum '[Co2 Cu2 Rh12]' _cell_volume [218.8622] _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 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0010 0.5000 0.2467 1 Rh Rh3 4 0.2487 0.5000 0.1228 1 Rh Rh4 4 0.2497 0.0000 0.3735 1 ]
ALEX_PBE
agm003439553
Hf3Mn2Rh
data_[Hf3Mn2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1878] _cell_length_b [3.1878] _cell_length_c [9.6033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf3Mn2Rh] _chemical_formula_sum '[Hf3 Mn2 Rh1]' _cell_volume [97.5869] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.5000 0.5000 0.3232 1 Hf Hf1 1 0.5000 0.5000 0.0000 1 Mn Mn2 2 0.0000 0.0000 0.1674 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005609687
Sr3(Ga2Au)2
data_[Sr6Ga8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6027] _cell_length_b [4.5732] _cell_length_c [9.0380] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3(Ga2Au)2] _chemical_formula_sum '[Sr6 Ga8 Au4]' _cell_volume [457.9807] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1761 0.5000 0.6566 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0341 0.0000 0.3725 1 Ga Ga3 4 0.2351 0.5000 0.0694 1 Au Au4 4 0.1038 0.5000 0.2723 1 ]
ALEX_SCAN
agm002987916
Li2AgGe2
data_[Li4Ag2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9735] _cell_length_b [6.9735] _cell_length_c [3.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li2AgGe2] _chemical_formula_sum '[Li4 Ag2 Ge4]' _cell_volume [157.7400] _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 0.1748 0.6748 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1275 0.3725 0.0000 1 ]
ALEX_PBE
agm005713165
Cs(BiCl3)2
data_[Cs1Bi2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.6556] _cell_length_b [7.6556] _cell_length_c [7.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Cs(BiCl3)2] _chemical_formula_sum '[Cs1 Bi2 Cl6]' _cell_volume [368.0981] _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 Bi Bi1 2 0.3333 0.6667 0.5000 1 Cl Cl2 6 0.0000 0.3689 0.6977 1 ]
ALEX_PBE
agm006079249
Sm(In2Pd)4
data_[Sm2In16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.6279] _cell_length_b [9.6279] _cell_length_c [5.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm(In2Pd)4] _chemical_formula_sum '[Sm2 In16 Pd8]' _cell_volume [544.9660] _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 0.0000 0.0000 0.0000 1 In In1 8 0.0000 0.2196 0.5000 1 In In2 8 0.0000 0.3373 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005827363
RbPd3Pb2
data_[Rb4Pd12Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2258] _cell_length_b [7.9323] _cell_length_c [17.0770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RbPd3Pb2] _chemical_formula_sum '[Rb4 Pd12 Pb8]' _cell_volume [572.4278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.0977 1 Pd Pd1 8 0.0000 0.3149 0.3199 1 Pd Pd2 4 0.0000 0.0000 0.0826 1 Pb Pb3 4 0.0000 0.0000 0.2435 1 Pb Pb4 4 0.0000 0.3075 0.5000 1 ]
ALEX_PBE
agm004308734
MnIn2Pt
data_[Mn1In2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1451] _cell_length_b [3.1451] _cell_length_c [7.2557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnIn2Pt] _chemical_formula_sum '[Mn1 In2 Pt1]' _cell_volume [71.7711] _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 In In1 2 0.5000 0.5000 0.2502 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005752900
UTiZn17
data_[U3Ti3Zn51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.8545] _cell_length_b [8.8545] _cell_length_c [13.1486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [UTiZn17] _chemical_formula_sum '[U3 Ti3 Zn51]' _cell_volume [892.7653] _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 0.3342 1 Ti Ti1 3 0.0000 0.0000 0.6804 1 Zn Zn2 18 0.0348 0.3627 0.6666 1 Zn Zn3 9 0.1706 0.3412 0.4790 1 Zn Zn4 9 0.1748 0.3495 0.8375 1 Zn Zn5 9 0.1830 0.3661 0.1822 1 Zn Zn6 3 0.0000 0.0000 0.0945 1 Zn Zn7 3 0.0000 0.0000 0.8949 1 ]
ALEX_PBE
agm001414480
AcDyIr
data_[Ac1Dy1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2728] _cell_length_b [4.2728] _cell_length_c [6.4776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcDyIr] _chemical_formula_sum '[Ac1 Dy1 Ir1]' _cell_volume [102.4144] _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 0.9017 1 Dy Dy1 1 0.3333 0.6667 0.4484 1 Ir Ir2 1 0.6667 0.3333 0.6499 1 ]
ALEX_PBE
agm004910492
Na2CaNiF8
data_[Na2Ca1Ni1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.7112] _cell_length_b [6.7663] _cell_length_c [5.2920] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2CaNiF8] _chemical_formula_sum '[Na2 Ca1 Ni1 F8]' _cell_volume [168.6680] _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 0.5000 0.2441 0.0000 1 Ca Ca1 1 0.0000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 F F3 4 0.1857 0.1950 0.3367 1 F F4 2 0.2610 0.0000 0.7526 1 F F5 2 0.3289 0.5000 0.7849 1 ]
ALEX_PBE
agm001259940
PmYO
data_[Pm1Y1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.5799] _cell_length_b [3.5799] _cell_length_c [5.9332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PmYO] _chemical_formula_sum '[Pm1 Y1 O1]' _cell_volume [65.8506] _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 1 0.3333 0.6667 0.0938 1 Y Y1 1 0.6667 0.3333 0.5575 1 O O2 1 0.0000 0.0000 0.3487 1 ]
ALEX_PBE
agm001407686
CeSmErPb
data_[Ce4Sm4Er4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7297] _cell_length_b [7.7297] _cell_length_c [7.7297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeSmErPb] _chemical_formula_sum '[Ce4 Sm4 Er4 Pb4]' _cell_volume [461.8344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001398805
MnVCrMo
data_[Mn4V4Cr4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9034] _cell_length_b [5.9034] _cell_length_c [5.9034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnVCrMo] _chemical_formula_sum '[Mn4 V4 Cr4 Mo4]' _cell_volume [205.7314] _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 [ Mn Mn0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005498394
AgPt3
data_[Ag2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.7068] _cell_length_b [5.6136] _cell_length_c [4.8842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [AgPt3] _chemical_formula_sum '[Ag2 Pt6]' _cell_volume [129.0477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.6584 1 Pt Pt1 4 0.0000 0.2484 0.1606 1 Pt Pt2 2 0.0000 0.5000 0.6720 1 ]
ALEX_PBE
agm004469265
AlHg
data_[Al8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.3655] _cell_length_b [6.7508] _cell_length_c [9.5404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [AlHg] _chemical_formula_sum '[Al8 Hg8]' _cell_volume [345.5668] _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 [ Al Al0 4 0.0918 0.5080 0.1494 1 Al Al1 4 0.2026 0.2224 0.9544 1 Hg Hg2 4 0.0501 0.3803 0.4298 1 Hg Hg3 4 0.0869 0.9248 0.7407 1 ]
ALEX_PBE
agm005884044
NbFe2Pd9
data_[Nb1Fe2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9293] _cell_length_b [3.9293] _cell_length_c [11.7556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbFe2Pd9] _chemical_formula_sum '[Nb1 Fe2 Pd9]' _cell_volume [181.4955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.3403 1 Pd Pd2 4 0.0000 0.5000 0.1676 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3337 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004953164
Sr2CrIO6
data_[Sr4Cr2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.0585] _cell_length_b [5.8584] _cell_length_c [5.6706] _cell_angle_alpha [90.0000] _cell_angle_beta [118.6228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Sr2CrIO6] _chemical_formula_sum '[Sr4 Cr2 I2 O12]' _cell_volume [322.4752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2430 0.7217 0.7258 1 Cr Cr1 2 0.0000 0.2310 0.5000 1 I I2 2 0.0000 0.7162 0.0000 1 O O3 4 0.0808 0.4264 0.3749 1 O O4 4 0.0994 0.9271 0.2879 1 O O5 4 0.1444 0.1205 0.7739 1 ]
ALEX_PBE
agm005939427
NiH2Cl5
data_[Ni1H2Cl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.4683] _cell_length_b [6.5613] _cell_length_c [7.1009] _cell_angle_alpha [66.9943] _cell_angle_beta [63.6562] _cell_angle_gamma [61.6701] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NiH2Cl5] _chemical_formula_sum '[Ni1 H2 Cl5]' _cell_volume [231.4358] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.9769 0.0780 0.0312 1 H H1 1 0.1510 0.5139 0.7434 1 H H2 1 0.9818 0.7760 0.4491 1 Cl Cl3 1 0.2689 0.5819 0.5328 1 Cl Cl4 1 0.3353 0.8110 0.9547 1 Cl Cl5 1 0.7536 0.1478 0.8507 1 Cl Cl6 1 0.7760 0.9186 0.3823 1 Cl Cl7 1 0.9795 0.3958 0.0558 1 ]
ALEX_PBE
agm003729646
SrAlTe3
data_[Sr4Al4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8941] _cell_length_b [8.3373] _cell_length_c [11.5376] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2665] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrAlTe3] _chemical_formula_sum '[Sr4 Al4 Te12]' _cell_volume [715.3456] _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 0.1632 0.2013 0.1562 1 Al Al1 4 0.4188 0.6640 0.9191 1 Te Te2 4 0.0906 0.6991 0.6999 1 Te Te3 4 0.3442 0.0914 0.9564 1 Te Te4 4 0.4021 0.5503 0.1281 1 ]
ALEX_PBE
agm001031383
CrHW
data_[Cr2H2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.7319] _cell_length_b [4.9514] _cell_length_c [5.0395] _cell_angle_alpha [113.7360] _cell_angle_beta [96.3355] _cell_angle_gamma [97.8196] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CrHW] _chemical_formula_sum '[Cr2 H2 W2]' _cell_volume [60.7877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.1708 0.4669 0.7267 1 H H1 2 0.2283 0.3174 0.0245 1 W W2 2 0.3027 0.0292 0.2662 1 ]
ALEX_SCAN
agm004078957
SrYPb
data_[Sr4Y4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5462] _cell_length_b [7.5462] _cell_length_c [7.5462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrYPb] _chemical_formula_sum '[Sr4 Y4 Pb4]' _cell_volume [429.7229] _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 Y Y1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001849035
TbSbIr
data_[Tb2Sb2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8852] _cell_length_b [3.8852] _cell_length_c [9.1589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbSbIr] _chemical_formula_sum '[Tb2 Sb2 Ir2]' _cell_volume [138.2489] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.5968 1 Sb Sb1 2 0.0000 0.0000 0.2743 1 Ir Ir2 2 0.0000 0.0000 0.9789 1 ]
ALEX_PBE
agm005142306
Hf2Mn2Al5Au
data_[Hf4Mn4Al10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.9686] _cell_length_b [8.9686] _cell_length_c [4.0613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2Mn2Al5Au] _chemical_formula_sum '[Hf4 Mn4 Al10 Au2]' _cell_volume [326.6742] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1798 0.3202 0.0000 1 Mn Mn1 4 0.1122 0.6122 0.0000 1 Al Al2 8 0.0663 0.7882 0.5000 1 Al Al3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003912315
LiSiOs2
data_[Li2Si2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8103] _cell_length_b [2.8242] _cell_length_c [4.2365] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiSiOs2] _chemical_formula_sum '[Li2 Si2 Os4]' _cell_volume [100.3316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2508 0.5000 0.2207 1 Si Si1 2 0.0031 0.5000 0.5289 1 Os Os2 2 0.2489 0.0000 0.7107 1 Os Os3 2 0.4971 0.5000 0.0397 1 ]
ALEX_PBE
agm005740052
PmV2F11
data_[Pm4V8F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7184] _cell_length_b [8.7184] _cell_length_c [10.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PmV2F11] _chemical_formula_sum '[Pm4 V8 F44]' _cell_volume [797.0354] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2500 1 V V1 8 0.1616 0.3384 0.5000 1 F F2 32 0.0559 0.2243 0.6288 1 F F3 8 0.1976 0.3024 0.0000 1 F F4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006183226
Mn4Cd
data_[Mn4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9407] _cell_length_b [4.9407] _cell_length_c [4.9407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn4Cd] _chemical_formula_sum '[Mn4 Cd1]' _cell_volume [120.6069] _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 3 0.0000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004424786
AlTcRu2
data_[Al2Tc2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9223] _cell_length_b [4.2858] _cell_length_c [8.5982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlTcRu2] _chemical_formula_sum '[Al2 Tc2 Ru4]' _cell_volume [107.6870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.7480 1 Tc Tc1 2 0.0000 0.0000 0.4920 1 Ru Ru2 2 0.0000 0.0000 0.0134 1 Ru Ru3 2 0.0000 0.5000 0.2467 1 ]
ALEX_PBE
agm004218393
Sr2NiOs
data_[Sr6Ni3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4712] _cell_length_b [3.4712] _cell_length_c [27.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2NiOs] _chemical_formula_sum '[Sr6 Ni3 Os3]' _cell_volume [283.9885] _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 [ Sr Sr0 6 0.0000 0.0000 0.2496 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 Os Os2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_SCAN
agm004100660
ZrTaAu
data_[Zr1Ta1Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.8033] _cell_length_b [4.8033] _cell_length_c [2.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZrTaAu] _chemical_formula_sum '[Zr1 Ta1 Au1]' _cell_volume [55.9296] _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 0.3333 0.6667 0.5000 1 Ta Ta1 1 0.6667 0.3333 0.0000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002019279
RbTlSe
data_[Rb3Tl3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.7038] _cell_length_b [4.7038] _cell_length_c [18.4768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbTlSe] _chemical_formula_sum '[Rb3 Tl3 Se3]' _cell_volume [354.0367] _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 [ Rb Rb0 3 0.0000 0.0000 0.7344 1 Tl Tl1 3 0.0000 0.0000 0.2180 1 Se Se2 3 0.0000 0.0000 0.9595 1 ]
ALEX_PBE
agm003063201
CsMnF3
data_[Cs16Mn16F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.5433] _cell_length_b [11.5433] _cell_length_c [11.5433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CsMnF3] _chemical_formula_sum '[Cs16 Mn16 F48]' _cell_volume [1538.0999] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.1250 0.1250 0.1250 1 Mn Mn1 16 0.1250 0.1250 0.6250 1 F F2 48 0.0000 0.0000 0.3083 1 ]
MP
mp-21072
Ba2Nd2Co4O11
data_[Ba2Nd2Co4O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8419] _cell_length_b [7.9190] _cell_length_c [7.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba2Nd2Co4O11] _chemical_formula_sum '[Ba2 Nd2 Co4 O11]' _cell_volume [242.1662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.5000 0.0000 0.2428 1 Nd Nd1 2 0.5000 0.5000 0.2672 1 Co Co2 2 0.0000 0.2494 0.5000 1 Co Co3 2 0.0000 0.2592 0.0000 1 O O4 4 0.0000 0.2911 0.2371 1 O O5 2 0.5000 0.2677 0.5000 1 O O6 2 0.5000 0.3166 0.0000 1 O O7 1 0.0000 0.0000 0.0000 1 O O8 1 0.0000 0.0000 0.5000 1 O O9 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004886459
PuPa(GeO4)2
data_[Pu2Pa2Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.1521] _cell_length_b [7.1521] _cell_length_c [6.5369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PuPa(GeO4)2] _chemical_formula_sum '[Pu2 Pa2 Ge4 O16]' _cell_volume [334.3776] _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 [ Pu Pu0 2 0.0000 0.5000 0.7500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1787 0.6889 1 O O5 8 0.0000 0.3111 0.0737 1 ]
ALEX_PBE
agm004333199
Mg2IrBr
data_[Mg4Ir2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8823] _cell_length_b [3.8823] _cell_length_c [10.1496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Mg2IrBr] _chemical_formula_sum '[Mg4 Ir2 Br2]' _cell_volume [152.9787] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005532349
Ba7Sr2
data_[Ba7Sr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.6809] _cell_length_b [7.6809] _cell_length_c [10.9002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ba7Sr2] _chemical_formula_sum '[Ba7 Sr2]' _cell_volume [556.9120] _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 6 0.0000 0.3348 0.6699 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Sr Sr2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004562413
Cs2Ce(ICl2)2
data_[Cs4Ce2I4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.1946] _cell_length_b [8.1946] _cell_length_c [11.1276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Ce(ICl2)2] _chemical_formula_sum '[Cs4 Ce2 I4 Cl8]' _cell_volume [747.2331] _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 Ce Ce1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.2736 1 Cl Cl3 8 0.2269 0.2269 0.0000 1 ]
ALEX_PBE
agm001253365
K5(CdHg4)3
data_[K40Cd24Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.0194] _cell_length_b [19.0194] _cell_length_c [19.0194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [K5(CdHg4)3] _chemical_formula_sum '[K40 Cd24 Hg96]' _cell_volume [6880.0144] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 24 0.0000 0.2500 0.3750 1 K K1 16 0.0000 0.0000 0.0000 1 Cd Cd2 24 0.0000 0.2500 0.1250 1 Hg Hg3 96 0.0041 0.0870 0.1496 1 ]
ALEX_PBE
agm004032819
SrZrTl
data_[Sr2Zr2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4899] _cell_length_b [3.4899] _cell_length_c [14.5355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrZrTl] _chemical_formula_sum '[Sr2 Zr2 Tl2]' _cell_volume [177.0306] _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 0.9934 1 Zr Zr1 2 0.0000 0.0000 0.6863 1 Tl Tl2 2 0.0000 0.0000 0.3203 1 ]
OQMD
831010
YbThTe
data_[Yb4Th4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3418] _cell_length_b [7.3418] _cell_length_c [7.3418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbThTe] _chemical_formula_sum '[Yb4 Th4 Te4]' _cell_volume [395.7305] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.2500 0.2500 0.7500 1 ]
OQMD
385964
La2CeAg
data_[La8Ce4Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7853] _cell_length_b [7.7853] _cell_length_c [7.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2CeAg] _chemical_formula_sum '[La8 Ce4 Ag4]' _cell_volume [471.8820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003335449
Ac2Al3Ga4
data_[Ac8Al12Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.1029] _cell_length_b [16.1060] _cell_length_c [8.2461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ac2Al3Ga4] _chemical_formula_sum '[Ac8 Al12 Ga16]' _cell_volume [810.5387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.1140 0.0861 1 Al Al1 8 0.2500 0.2167 0.7500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Ga Ga3 8 0.0000 0.1843 0.4685 1 Ga Ga4 8 0.2500 0.0541 0.7500 1 ]
ALEX_PBE
agm005036089
LiPaTe3Pd
data_[Li2Pa2Te6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9971] _cell_length_b [4.0774] _cell_length_c [9.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiPaTe3Pd] _chemical_formula_sum '[Li2 Pa2 Te6 Pd2]' _cell_volume [314.5446] _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 0.1506 0.7500 0.1699 1 Pa Pa1 2 0.3328 0.2500 0.7204 1 Te Te2 2 0.1086 0.7500 0.8515 1 Te Te3 2 0.2148 0.7500 0.4820 1 Te Te4 2 0.4121 0.2500 0.1369 1 Pd Pd5 2 0.4281 0.2500 0.4149 1 ]
ALEX_PBE
agm003309434
Ac2Sb3Pt2
data_[Ac4Sb6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1907] _cell_length_b [4.5487] _cell_length_c [7.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9419] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Sb3Pt2] _chemical_formula_sum '[Ac4 Sb6 Pt4]' _cell_volume [372.1730] _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 0.1434 0.0000 0.2968 1 Sb Sb1 4 0.1201 0.5000 0.9463 1 Sb Sb2 2 0.0000 0.5000 0.5000 1 Pt Pt3 4 0.1583 0.0000 0.7550 1 ]
ALEX_PBE
agm003780354
CrSbAs2
data_[Cr2Sb2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4528] _cell_length_b [3.7658] _cell_length_c [12.6159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrSbAs2] _chemical_formula_sum '[Cr2 Sb2 As4]' _cell_volume [164.0376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5207 1 Sb Sb1 2 0.0000 0.5000 0.8184 1 As As2 2 0.0000 0.0000 0.9926 1 As As3 2 0.0000 0.5000 0.1683 1 ]
ALEX_SCAN
agm003178762
InHg2Pb
data_[In2Hg4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3963] _cell_length_b [5.6234] _cell_length_c [10.7136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [InHg2Pb] _chemical_formula_sum '[In2 Hg4 Pb2]' _cell_volume [204.6167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.5140 1 Hg Hg1 2 0.0000 0.0000 0.7536 1 Hg Hg2 2 0.0000 0.5000 0.9882 1 Pb Pb3 2 0.0000 0.0000 0.2442 1 ]
ALEX_PBE
agm006138270
TbMg5Pb6
data_[Tb2Mg10Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3907] _cell_length_b [16.3789] _cell_length_c [7.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbMg5Pb6] _chemical_formula_sum '[Tb2 Mg10 Pb12]' _cell_volume [638.6976] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.3288 0.5000 1 Mg Mg2 4 0.0000 0.3382 0.0000 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 Pb Pb4 8 0.0000 0.1706 0.2497 1 Pb Pb5 4 0.0000 0.5000 0.2634 1 ]
OQMD
486056
ErNiSb2
data_[Er4Ni4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0798] _cell_length_b [7.0798] _cell_length_c [7.0798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErNiSb2] _chemical_formula_sum '[Er4 Ni4 Sb8]' _cell_volume [354.8660] _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 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005648992
Pu(InBr3)2
data_[Pu2In4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.2438] _cell_length_b [7.2438] _cell_length_c [13.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Pu(InBr3)2] _chemical_formula_sum '[Pu2 In4 Br12]' _cell_volume [717.4568] _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 [ Pu Pu0 2 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.1659 1 Br Br2 8 0.1852 0.8148 0.3479 1 Br Br3 4 0.2274 0.7726 0.0000 1 ]
MP
mp-31089
Ho2Pd2Pb
data_[Ho4Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9479] _cell_length_b [7.9479] _cell_length_c [3.5716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2Pd2Pb] _chemical_formula_sum '[Ho4 Pd4 Pb2]' _cell_volume [225.6196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1703 0.3297 0.5000 1 Pd Pd1 4 0.1256 0.6256 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004841700
Nd2ErScBi4
data_[Nd2Er1Sc1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7558] _cell_length_b [4.4957] _cell_length_c [7.7819] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2ErScBi4] _chemical_formula_sum '[Nd2 Er1 Sc1 Bi4]' _cell_volume [255.7014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.0000 0.5000 1 Nd Nd1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Sc Sc3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2310 0.0000 0.7384 1 Bi Bi5 2 0.2349 0.5000 0.2504 1 ]
ALEX_PBE
agm006116538
Sr5Hg6Pb
data_[Sr10Hg12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.5161] _cell_length_b [8.0922] _cell_length_c [16.7490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr5Hg6Pb] _chemical_formula_sum '[Sr10 Hg12 Pb2]' _cell_volume [747.6314] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.3291 1 Sr Sr1 4 0.0000 0.5000 0.3415 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 Hg Hg3 8 0.0000 0.2553 0.1680 1 Hg Hg4 4 0.0000 0.2408 0.5000 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004154274
La2IrW
data_[La6Ir3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7503] _cell_length_b [3.7503] _cell_length_c [25.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2IrW] _chemical_formula_sum '[La6 Ir3 W3]' _cell_volume [308.0808] _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 6 0.0000 0.0000 0.2413 1 Ir Ir1 3 -0.0000 -0.0000 0.5000 1 W W2 3 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-816879
TlH2
data_[Tl1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6748] _cell_length_b [3.6748] _cell_length_c [3.8632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlH2] _chemical_formula_sum '[Tl1 H2]' _cell_volume [45.1807] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.6667 0.3333 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 H H2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm003422116
SmY3Tl2
data_[Sm4Y12Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.1343] _cell_length_b [15.1322] _cell_length_c [7.5347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [SmY3Tl2] _chemical_formula_sum '[Sm4 Y12 Tl8]' _cell_volume [813.4263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.0000 0.2168 0.2500 1 Y Y2 4 0.0000 0.5000 0.2500 1 Tl Tl3 8 0.1812 0.3606 0.0000 1 ]
ALEX_PBE
agm004325085
ScRe2Ru
data_[Sc1Re2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5419] _cell_length_b [4.5419] _cell_length_c [3.0123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScRe2Ru] _chemical_formula_sum '[Sc1 Re2 Ru1]' _cell_volume [62.1419] _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 Re Re1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003693751
Nd6Sm12Ho
data_[Nd18Sm36Ho3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.2235] _cell_length_b [12.2235] _cell_length_c [15.2710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd6Sm12Ho] _chemical_formula_sum '[Nd18 Sm36 Ho3]' _cell_volume [1976.0289] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 18 0.0126 0.4222 0.6843 1 Sm Sm1 18 0.0050 0.8317 0.1902 1 Sm Sm2 18 0.0472 0.8528 0.4163 1 Ho Ho3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001538958
LaTl2PbC
data_[La1Tl2Pb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9902] _cell_length_b [5.9902] _cell_length_c [4.3810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTl2PbC] _chemical_formula_sum '[La1 Tl2 Pb1 C1]' _cell_volume [157.2021] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001703994
MgRhI2N
data_[Mg1Rh1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6824] _cell_length_b [5.6824] _cell_length_c [3.7328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgRhI2N] _chemical_formula_sum '[Mg1 Rh1 I2 N1]' _cell_volume [120.5283] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.5000 0.5000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002877955
Sr2ReP
data_[Sr8Re4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.1875] _cell_length_b [11.1875] _cell_length_c [4.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr2ReP] _chemical_formula_sum '[Sr8 Re4 P4]' _cell_volume [560.4193] _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 8 0.0745 0.2500 0.6250 1 Re Re1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003542293
Nd(DyHo)3
data_[Nd2Dy6Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.5622] _cell_length_b [9.5622] _cell_length_c [5.6713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Nd(DyHo)3] _chemical_formula_sum '[Nd2 Dy6 Ho6]' _cell_volume [449.0828] _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 0.3333 0.6667 0.2500 1 Dy Dy1 6 0.0487 0.2371 0.2500 1 Ho Ho2 6 0.0959 0.4766 0.7500 1 ]