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8.78k
ALEX_PBE
agm001985997
KCdH2
data_[K3Cd3H6] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7867] _cell_length_b [3.7867] _cell_length_c [16.5800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KCdH2] _chemical_formula_sum '[K3 Cd3 H6]' _cell_volume [205.8877] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 H H2 6 0.0000 0.0000 0.2285 1 ]
ALEX_SCAN
agm002483825
YSnGe3
data_[Y1Sn1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2711] _cell_length_b [5.2711] _cell_length_c [5.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YSnGe3] _chemical_formula_sum '[Y1 Sn1 Ge3]' _cell_volume [146.4560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004128899
CaMgPt
data_[Ca2Mg2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4553] _cell_length_b [3.4553] _cell_length_c [11.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaMgPt] _chemical_formula_sum '[Ca2 Mg2 Pt2]' _cell_volume [134.0714] _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 0.0216 1 Mg Mg1 2 0.0000 0.0000 0.2954 1 Pt Pt2 2 0.0000 0.0000 0.6830 1 ]
OQMD
395006
Mg2TaHg
data_[Mg8Ta4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7565] _cell_length_b [6.7565] _cell_length_c [6.7565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2TaHg] _chemical_formula_sum '[Mg8 Ta4 Hg4]' _cell_volume [308.4296] _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 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005061064
KSmMoO4
data_[K4Sm4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.6788] _cell_length_b [7.3107] _cell_length_c [9.5560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [KSmMoO4] _chemical_formula_sum '[K4 Sm4 Mo4 O16]' _cell_volume [466.5861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2500 0.8672 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 O O3 8 0.0000 0.0664 0.2572 1 O O4 8 0.2163 0.2500 0.4650 1 ]
ALEX_PBE
agm005431656
Re2Ir
data_[Re4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3613] _cell_length_b [4.3613] _cell_length_c [5.4642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re2Ir] _chemical_formula_sum '[Re4 Ir2]' _cell_volume [90.0087] _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 2 0.0000 0.0000 0.0000 1 Re Re1 2 0.3333 0.6667 0.7500 1 Ir Ir2 2 0.3333 0.6667 0.2500 1 ]
ALEX_SCAN
agm003907499
HgPbCl
data_[Hg4Pb4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1286] _cell_length_b [7.1286] _cell_length_c [7.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgPbCl] _chemical_formula_sum '[Hg4 Pb4 Cl4]' _cell_volume [362.2535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.2500 0.2500 0.7500 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002830253
Rb2FeSb
data_[Rb8Fe4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [13.4944] _cell_length_b [13.4944] _cell_length_c [4.9776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2FeSb] _chemical_formula_sum '[Rb8 Fe4 Sb4]' _cell_volume [906.4260] _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 8 0.0124 0.2500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001421614
ZrH2SF
data_[Zr1H2S1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3344] _cell_length_b [3.3344] _cell_length_c [5.2233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrH2SF] _chemical_formula_sum '[Zr1 H2 S1 F1]' _cell_volume [58.0752] _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 0.0000 0.0000 0.5000 1 H H1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002369870
ErCo2Pd
data_[Er1Co2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8429] _cell_length_b [3.8429] _cell_length_c [3.9206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErCo2Pd] _chemical_formula_sum '[Er1 Co2 Pd1]' _cell_volume [57.9006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.0000 1 Co Co1 2 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001383514
LiPrEuLu
data_[Li4Pr4Eu4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9976] _cell_length_b [7.9976] _cell_length_c [7.9976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPrEuLu] _chemical_formula_sum '[Li4 Pr4 Eu4 Lu4]' _cell_volume [511.5452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 Lu Lu3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004638207
Er2Tl3CrSe6
data_[Er4Tl6Cr2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9839] _cell_length_b [12.0902] _cell_length_c [8.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6965] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Tl3CrSe6] _chemical_formula_sum '[Er4 Tl6 Cr2 Se12]' _cell_volume [653.4448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3340 0.0000 1 Tl Tl1 4 0.0000 0.1756 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2182 0.1543 0.1927 1 Se Se5 4 0.2423 0.0000 0.7991 1 ]
ALEX_PBE
agm004873530
KMn2AgCl7
data_[K2Mn4Ag2Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9324] _cell_length_b [4.9324] _cell_length_c [23.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KMn2AgCl7] _chemical_formula_sum '[K2 Mn4 Ag2 Cl14]' _cell_volume [564.9509] _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 Mn Mn1 4 0.0000 0.0000 0.3925 1 Ag Ag2 2 0.0000 0.5000 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.2913 1 Cl Cl4 4 0.0000 0.5000 0.1023 1 Cl Cl5 4 0.0000 0.5000 0.5997 1 Cl Cl6 2 0.0000 0.0000 0.5000 1 ]
OQMD
828919
CsYbIr
data_[Cs4Yb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1128] _cell_length_b [7.1128] _cell_length_c [7.1128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsYbIr] _chemical_formula_sum '[Cs4 Yb4 Ir4]' _cell_volume [359.8442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-754288
MgFe11O18
data_[Mg1Fe11O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4970] _cell_length_b [7.5340] _cell_length_c [8.8872] _cell_angle_alpha [113.2383] _cell_angle_beta [105.5396] _cell_angle_gamma [95.3166] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgFe11O18] _chemical_formula_sum '[Mg1 Fe11 O18]' _cell_volume [317.5491] _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 0.7144 0.1431 0.0003 1 Fe Fe1 1 0.0373 0.4804 0.6674 1 Fe Fe2 1 0.0385 0.9782 0.6672 1 Fe Fe3 1 0.2949 0.8556 0.9997 1 Fe Fe4 1 0.3005 0.3490 0.0011 1 Fe Fe5 1 0.3727 0.8133 0.3331 1 Fe Fe6 1 0.3776 0.3151 0.3328 1 Fe Fe7 1 0.6257 0.6904 0.6674 1 Fe Fe8 1 0.6266 0.1855 0.6686 1 Fe Fe9 1 0.7052 0.6477 0.0016 1 Fe Fe10 1 0.9581 0.0200 0.3310 1 Fe Fe11 1 0.9620 0.5169 0.3311 1 O O12 1 0.0347 0.2868 0.7695 1 O O13 1 0.0654 0.3162 0.4341 1 O O14 1 0.0789 0.3212 0.1346 1 O O15 1 0.2660 0.0177 0.2316 1 O O16 1 0.2669 0.0191 0.5346 1 O O17 1 0.2915 0.0473 0.8984 1 O O18 1 0.3692 0.6217 0.4369 1 O O19 1 0.3948 0.6449 0.1000 1 O O20 1 0.3953 0.6514 0.7973 1 O O21 1 0.5946 0.3538 0.8974 1 O O22 1 0.6045 0.3523 0.2041 1 O O23 1 0.6316 0.3814 0.5672 1 O O24 1 0.6989 0.9458 0.1035 1 O O25 1 0.7297 0.9794 0.7604 1 O O26 1 0.7312 0.9835 0.4630 1 O O27 1 0.9338 0.6818 0.5635 1 O O28 1 0.9339 0.6865 0.8693 1 O O29 1 0.9656 0.7141 0.2334 1 ]
ALEX_PBE
agm004931881
Rb2NaInI6
data_[Rb6Na3In3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7246] _cell_length_b [8.7246] _cell_length_c [20.1541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb2NaInI6] _chemical_formula_sum '[Rb6 Na3 In3 I18]' _cell_volume [1328.5642] _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 6 0.0000 0.0000 0.2560 1 Na Na1 3 -0.0000 0.0000 0.0000 1 In In2 3 -0.0000 0.0000 0.5000 1 I I3 18 0.0230 0.4361 0.2503 1 ]
ALEX_SCAN
agm001678002
NbNiAs2Se
data_[Nb1Ni1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9351] _cell_length_b [4.9351] _cell_length_c [4.8676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbNiAs2Se] _chemical_formula_sum '[Nb1 Ni1 As2 Se1]' _cell_volume [118.5498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004143661
Fe2ReAu
data_[Fe4Re2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9428] _cell_length_b [4.3350] _cell_length_c [8.7447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Fe2ReAu] _chemical_formula_sum '[Fe4 Re2 Au2]' _cell_volume [111.5562] _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 0.0203 1 Fe Fe1 2 0.0000 0.5000 0.7387 1 Re Re2 2 0.0000 0.0000 0.4803 1 Au Au3 2 0.0000 0.5000 0.2608 1 ]
ALEX_PBE
agm001226496
Sm2ThSn
data_[Sm2Th1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9502] _cell_length_b [4.9502] _cell_length_c [4.8123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2ThSn] _chemical_formula_sum '[Sm2 Th1 Sn1]' _cell_volume [117.9223] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001818599
Cu5(I4F)3
data_[Cu40I96F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.5100] _cell_length_b [16.5100] _cell_length_c [16.5100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cu5(I4F)3] _chemical_formula_sum '[Cu40 I96 F24]' _cell_volume [4500.3261] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 24 0.0000 0.2500 0.3750 1 Cu Cu1 16 0.0000 0.0000 0.0000 1 I I2 96 0.0336 0.0712 0.6487 1 F F3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm004349083
LaReHg
data_[La1Re1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0020] _cell_length_b [3.0020] _cell_length_c [8.2022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaReHg] _chemical_formula_sum '[La1 Re1 Hg1]' _cell_volume [64.0160] _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 0.6667 0.3333 0.3428 1 Re Re1 1 0.3333 0.6667 0.6788 1 Hg Hg2 1 0.0000 0.0000 0.9784 1 ]
ALEX_PBE
agm004912979
Li2AlCrH8
data_[Li2Al1Cr1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9832] _cell_length_b [4.5955] _cell_length_c [5.6829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Li2AlCrH8] _chemical_formula_sum '[Li2 Al1 Cr1 H8]' _cell_volume [77.9085] _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 0.5000 0.0000 0.2336 1 Al Al1 1 0.0000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.5000 0.0000 1 H H3 4 0.0000 0.2611 0.2256 1 H H4 2 0.5000 0.2661 0.5000 1 H H5 2 0.5000 0.3033 0.0000 1 ]
ALEX_PBE
agm002305563
Mn5GeP
data_[Mn5Ge1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7773] _cell_length_b [3.7773] _cell_length_c [6.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn5GeP] _chemical_formula_sum '[Mn5 Ge1 P1]' _cell_volume [86.7703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.5000 0.2798 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003546160
Pm3Ge3Rh
data_[Pm6Ge6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.6238] _cell_length_b [8.6238] _cell_length_c [5.8801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Pm3Ge3Rh] _chemical_formula_sum '[Pm6 Ge6 Rh2]' _cell_volume [378.7169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0885 0.3966 0.7500 1 Ge Ge1 6 0.0837 0.3645 0.2500 1 Rh Rh2 2 0.3333 0.6667 0.2500 1 ]
OQMD
1623873
Dy2HoAl
data_[Dy8Ho4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3425] _cell_length_b [6.9939] _cell_length_c [11.7144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2HoAl] _chemical_formula_sum '[Dy8 Ho4 Al4]' _cell_volume [437.7062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.5000 0.2377 0.0775 1 Dy Dy1 2 0.0000 0.0000 0.1760 1 Dy Dy2 2 0.5000 0.0000 0.8272 1 Ho Ho3 2 0.0000 0.0000 0.6449 1 Ho Ho4 2 0.5000 0.0000 0.3523 1 Al Al5 4 0.0000 0.2106 0.9224 1 ]
ALEX_PBE
agm005534917
Dy5Tl3
data_[Dy10Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.7951] _cell_length_b [13.2202] _cell_length_c [5.1428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Dy5Tl3] _chemical_formula_sum '[Dy10 Tl6]' _cell_volume [461.9909] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1530 0.7249 0.0000 1 Dy Dy1 4 0.1541 0.3916 0.5000 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.1107 0.1493 0.5000 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005991107
Hf3ScZn4
data_[Hf3Sc1Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3108] _cell_length_b [4.6794] _cell_length_c [9.3735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Hf3ScZn4] _chemical_formula_sum '[Hf3 Sc1 Zn4]' _cell_volume [145.2186] _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 0.0000 0.5000 0.2505 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.5000 0.0000 0.2490 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Zn Zn5 1 0.5000 0.5000 0.5000 1 ]
MP
mp-864770
Ta2MoOs
data_[Ta8Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4137] _cell_length_b [6.4137] _cell_length_c [6.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2MoOs] _chemical_formula_sum '[Ta8 Mo4 Os4]' _cell_volume [263.8323] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005031046
LaTbPr3Tm
data_[La2Tb2Pr6Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1415] _cell_length_b [5.2031] _cell_length_c [10.3785] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaTbPr3Tm] _chemical_formula_sum '[La2 Tb2 Pr6 Tm2]' _cell_volume [416.6649] _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 0.0004 0.7500 0.8735 1 La La1 2 0.3279 0.7500 0.2081 1 Pr Pr2 2 0.3275 0.2500 0.4583 1 Pr Pr3 2 0.3287 0.2500 0.9561 1 Pr Pr4 2 0.3288 0.7500 0.7067 1 Tm Tm5 2 0.0017 0.2500 0.6238 1 ]
ALEX_PBE
agm004375917
Zr2CoAs
data_[Zr6Co3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8396] _cell_length_b [3.8396] _cell_length_c [18.1775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr2CoAs] _chemical_formula_sum '[Zr6 Co3 As3]' _cell_volume [232.0764] _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 0.0000 0.7750 1 Zr Zr1 3 0.0000 0.0000 0.9695 1 Co Co2 3 0.0000 0.0000 0.2243 1 As As3 3 0.0000 0.0000 0.5313 1 ]
OQMD
805798
FeReAsIr
data_[Fe4Re4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1075] _cell_length_b [6.1075] _cell_length_c [6.1075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeReAsIr] _chemical_formula_sum '[Fe4 Re4 As4 Ir4]' _cell_volume [227.8210] _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 0.2500 0.2500 0.2500 1 Re Re1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004503962
Ti3Al2GaTc3
data_[Ti3Al2Ga1Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1752] _cell_length_b [7.1752] _cell_length_c [3.0831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti3Al2GaTc3] _chemical_formula_sum '[Ti3 Al2 Ga1 Tc3]' _cell_volume [137.4638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.2763 0.5000 1 Al Al1 2 0.3333 0.6667 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Tc Tc3 3 0.0000 0.6232 0.0000 1 ]
ALEX_PBE
agm001372305
LaNdZnHg
data_[La4Nd4Zn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6225] _cell_length_b [7.6225] _cell_length_c [7.6225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNdZnHg] _chemical_formula_sum '[La4 Nd4 Zn4 Hg4]' _cell_volume [442.8832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005573656
Pm3Ho3Th2
data_[Pm6Ho6Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1800] _cell_length_b [14.3573] _cell_length_c [6.1949] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Ho3Th2] _chemical_formula_sum '[Pm6 Ho6 Th4]' _cell_volume [521.1447] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1303 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.0000 0.3730 0.5000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Th Th4 4 0.0000 0.2478 0.0000 1 ]
ALEX_PBE
agm001075261
Hf4BH2
data_[Hf8B2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5596] _cell_length_b [4.5596] _cell_length_c [10.1212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf4BH2] _chemical_formula_sum '[Hf8 B2 H4]' _cell_volume [210.4224] _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 0.0000 0.0000 0.2315 1 Hf Hf1 4 0.0000 0.5000 0.0000 1 B B2 2 0.0000 0.0000 0.0000 1 H H3 4 0.0000 0.0000 0.4256 1 ]
ALEX_PBE
agm002925537
Li(SbH)2
data_[Li2Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2669] _cell_length_b [3.2669] _cell_length_c [14.6256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(SbH)2] _chemical_formula_sum '[Li2 Sb4 H4]' _cell_volume [156.0968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3605 1 H H2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004442219
Mn2HgAs
data_[Mn2Hg1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2359] _cell_length_b [3.5637] _cell_length_c [6.2098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mn2HgAs] _chemical_formula_sum '[Mn2 Hg1 As1]' _cell_volume [71.6093] _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 0.0211 1 Mn Mn1 1 0.5000 0.0000 0.4087 1 Hg Hg2 1 0.5000 0.5000 0.7746 1 As As3 1 0.0000 0.5000 0.2955 1 ]
ALEX_PBE
agm001356431
NdNiPdAu
data_[Nd4Ni4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6917] _cell_length_b [6.6917] _cell_length_c [6.6917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdNiPdAu] _chemical_formula_sum '[Nd4 Ni4 Pd4 Au4]' _cell_volume [299.6440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004639711
AcNd2(DySe2)3
data_[Ac2Nd4Dy6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1564] _cell_length_b [12.4570] _cell_length_c [7.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9153] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcNd2(DySe2)3] _chemical_formula_sum '[Ac2 Nd4 Dy6 Se12]' _cell_volume [625.9095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.3321 0.0000 1 Dy Dy2 4 0.0000 0.1643 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2393 0.3301 0.7291 1 Se Se5 4 0.2486 0.5000 0.2674 1 ]
ALEX_PBE
agm004788419
RbNp(AuS2)2
data_[Rb2Np2Au4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.9183] _cell_length_b [8.5798] _cell_length_c [9.3916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [RbNp(AuS2)2] _chemical_formula_sum '[Rb2 Np2 Au4 S8]' _cell_volume [476.8812] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Np Np1 2 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.5000 0.1588 1 S S3 8 0.2021 0.1784 0.3242 1 ]
ALEX_PBE
agm004839928
TbPr(UAs2)2
data_[Tb1Pr1U2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1325] _cell_length_b [4.1157] _cell_length_c [7.2967] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbPr(UAs2)2] _chemical_formula_sum '[Tb1 Pr1 U2 As4]' _cell_volume [202.5325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 U U2 1 0.0000 0.5000 0.5000 1 U U3 1 0.5000 0.0000 0.5000 1 As As4 2 0.2526 0.0000 0.7427 1 As As5 2 0.2588 0.5000 0.2612 1 ]
ALEX_PBE
agm003758864
YAlF5
data_[Y4Al4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3869] _cell_length_b [7.2131] _cell_length_c [7.0297] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9711] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [YAlF5] _chemical_formula_sum '[Y4 Al4 F20]' _cell_volume [394.3810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.4859 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 F F2 8 0.0639 0.2256 0.9489 1 F F3 8 0.2263 0.0642 0.6259 1 F F4 4 0.0000 0.0963 0.2500 1 ]
ALEX_PBE
agm001639349
RbTl2PtPb
data_[Rb1Tl2Pt1Pb1] 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 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4685] _cell_length_b [5.4685] _cell_length_c [5.6891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTl2PtPb] _chemical_formula_sum '[Rb1 Tl2 Pt1 Pb1]' _cell_volume [170.1270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003546578
La3InSn3
data_[La6In2Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.5329] _cell_length_b [9.5329] _cell_length_c [6.5568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [La3InSn3] _chemical_formula_sum '[La6 In2 Sn6]' _cell_volume [516.0302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0587 0.6870 0.7500 1 In In1 2 0.3333 0.6667 0.2500 1 Sn Sn2 6 0.0513 0.7010 0.2500 1 ]
ALEX_PBE
agm004161263
LiSiBr
data_[Li2Si2Br2] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4206] _cell_length_b [3.4206] _cell_length_c [11.3244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiSiBr] _chemical_formula_sum '[Li2 Si2 Br2]' _cell_volume [132.4974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3445 1 Si Si1 2 0.0000 0.0000 0.7154 1 Br Br2 2 0.0000 0.0000 0.9402 1 ]
ALEX_PBE
agm004587933
K2Sm2UTe6
data_[K4Sm4U2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7956] _cell_length_b [13.4432] _cell_length_c [8.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Sm2UTe6] _chemical_formula_sum '[K4 Sm4 U2 Te12]' _cell_volume [881.9153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1692 0.5000 1 Sm Sm1 4 0.0000 0.3326 0.0000 1 U U2 2 0.0000 0.0000 0.0000 1 Te Te3 8 0.2350 0.1621 0.2091 1 Te Te4 4 0.2445 0.5000 0.2071 1 ]
OQMD
1716727
BaRh(SeO3)2
data_[Ba1Rh1Se2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0060] _cell_length_b [4.0060] _cell_length_c [7.9409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaRh(SeO3)2] _chemical_formula_sum '[Ba1 Rh1 Se2 O6]' _cell_volume [127.4361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.5000 0.5000 0.2372 1 O O3 4 0.0000 0.5000 0.2326 1 O O4 1 0.5000 0.5000 0.0000 1 O O5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005934325
La8Al2Si
data_[La16Al4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0329] _cell_length_b [5.2790] _cell_length_c [7.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Al2Si] _chemical_formula_sum '[La16 Al4 Si2]' _cell_volume [679.5276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0041 0.0000 0.7699 1 La La1 4 0.0906 0.5000 0.4551 1 La La2 4 0.1557 0.5000 0.9653 1 La La3 4 0.2111 0.0000 0.2971 1 Al Al4 4 0.1734 0.0000 0.7182 1 Si Si5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004929998
Sm2BeCuPd6
data_[Sm4Be2Cu2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8474] _cell_length_b [5.5673] _cell_length_c [7.6775] _cell_angle_alpha [90.0000] _cell_angle_beta [127.6369] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2BeCuPd6] _chemical_formula_sum '[Sm4 Be2 Cu2 Pd12]' _cell_volume [367.1618] _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 4 0.2238 0.5000 0.1975 1 Be Be1 2 0.0000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0133 0.2495 0.7361 1 Pd Pd4 4 0.2467 0.5000 0.6157 1 ]
ALEX_PBE
agm003871054
CaSeCl2
data_[Ca3Se3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5598] _cell_length_b [4.5598] _cell_length_c [20.1881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaSeCl2] _chemical_formula_sum '[Ca3 Se3 Cl6]' _cell_volume [363.5160] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.2505 1 Se Se1 3 0.0000 0.0000 0.4985 1 Cl Cl2 3 0.0000 0.0000 0.7822 1 Cl Cl3 3 0.0000 0.0000 0.9688 1 ]
OQMD
461937
PmPu2Sc
data_[Pm4Pu8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6362] _cell_length_b [7.6362] _cell_length_c [7.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmPu2Sc] _chemical_formula_sum '[Pm4 Pu8 Sc4]' _cell_volume [445.2857] _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 0.5000 1 Pu Pu1 8 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001220777
Cs2RbPb
data_[Cs2Rb1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2198] _cell_length_b [6.2198] _cell_length_c [6.2430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2RbPb] _chemical_formula_sum '[Cs2 Rb1 Pb1]' _cell_volume [241.5164] _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 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001530937
BaRhAu2O
data_[Ba1Rh1Au2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0723] _cell_length_b [6.0723] _cell_length_c [4.3859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaRhAu2O] _chemical_formula_sum '[Ba1 Rh1 Au2 O1]' _cell_volume [161.7209] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005433814
Mg4AgPb
data_[Mg16Ag4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2667] _cell_length_b [8.2667] _cell_length_c [8.2667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4AgPb] _chemical_formula_sum '[Mg16 Ag4 Pb4]' _cell_volume [564.9283] _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 16 0.1253 0.1253 0.6253 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006036264
NaBi4Pb15
data_[Na1Bi4Pb15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6186] _cell_length_b [5.6186] _cell_length_c [19.9658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBi4Pb15] _chemical_formula_sum '[Na1 Bi4 Pb15]' _cell_volume [630.2994] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.0000 0.1853 1 Bi Bi2 2 0.0000 0.0000 0.3956 1 Pb Pb3 4 0.0000 0.5000 0.0992 1 Pb Pb4 4 0.0000 0.5000 0.3001 1 Pb Pb5 2 0.0000 0.5000 0.5000 1 Pb Pb6 2 0.5000 0.5000 0.2066 1 Pb Pb7 2 0.5000 0.5000 0.4047 1 Pb Pb8 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001473791
HfCdReTe2
data_[Hf1Cd1Re1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2148] _cell_length_b [5.2148] _cell_length_c [5.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCdReTe2] _chemical_formula_sum '[Hf1 Cd1 Re1 Te2]' _cell_volume [140.4689] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002190985
Ti(CuSe)4
data_[Ti2Cu8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.5528] _cell_length_b [5.5528] _cell_length_c [11.1327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Ti(CuSe)4] _chemical_formula_sum '[Ti2 Cu8 Se8]' _cell_volume [343.2596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.2458 1 Cu Cu2 4 0.0000 0.5000 0.0000 1 Se Se3 8 0.2477 0.2477 0.3743 1 ]
ALEX_PBE
agm002717721
Cs2NbO
data_[Cs8Nb4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6540] _cell_length_b [7.6540] _cell_length_c [7.6540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NbO] _chemical_formula_sum '[Cs8 Nb4 O4]' _cell_volume [448.4039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004165655
FeCuRu2
data_[Fe2Cu2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.7752] _cell_length_b [4.4183] _cell_length_c [8.7303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeCuRu2] _chemical_formula_sum '[Fe2 Cu2 Ru4]' _cell_volume [107.0471] _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 Cu Cu1 2 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.5000 0.2433 1 ]
QE_TB
JQE-390208
CrRu
data_[Cr8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.2733] _cell_length_b [5.2733] _cell_length_c [5.2733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CrRu] _chemical_formula_sum '[Cr8 Ru8]' _cell_volume [146.6350] _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 [ Cr Cr0 8 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.0000 0.0000 0.5000 1 ]
OQMD
1043127
LiMnO2F
data_[Li1Mn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9637] _cell_length_b [2.9637] _cell_length_c [6.5238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiMnO2F] _chemical_formula_sum '[Li1 Mn1 O2 F1]' _cell_volume [49.6243] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3333 0.6667 0.5089 1 Mn Mn1 1 0.0000 0.0000 0.0355 1 O O2 1 0.3333 0.6667 0.1797 1 O O3 1 0.6667 0.3333 0.8949 1 F F4 1 0.0000 0.0000 0.5409 1 ]
OQMD
428121
Rb3Ni2
data_[Rb18Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.6906] _cell_length_b [8.6906] _cell_length_c [23.5512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Rb3Ni2] _chemical_formula_sum '[Rb18 Ni12]' _cell_volume [1540.4219] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 18 0.0000 0.3026 0.2500 1 Ni Ni1 12 0.0000 0.0000 0.1497 1 ]
ALEX_PBE
agm001346714
TbErCuPb
data_[Tb4Er4Cu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3399] _cell_length_b [7.3399] _cell_length_c [7.3399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbErCuPb] _chemical_formula_sum '[Tb4 Er4 Cu4 Pb4]' _cell_volume [395.4304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004958355
SrTl2CdCl6
data_[Sr3Tl6Cd3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.6356] _cell_length_b [7.6356] _cell_length_c [18.8166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [SrTl2CdCl6] _chemical_formula_sum '[Sr3 Tl6 Cd3 Cl18]' _cell_volume [950.0702] _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 3 0.0000 0.0000 0.1836 1 Tl Tl1 3 0.0000 0.0000 0.4619 1 Tl Tl2 3 0.0000 0.0000 0.9591 1 Cd Cd3 3 0.0000 0.0000 0.6831 1 Cl Cl4 9 0.0038 0.4198 0.4225 1 Cl Cl5 9 0.0957 0.7350 0.2610 1 ]
ALEX_PBE
agm002974909
Cs2BrF2
data_[Cs4Br2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3690] _cell_length_b [8.3690] _cell_length_c [4.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cs2BrF2] _chemical_formula_sum '[Cs4 Br2 F4]' _cell_volume [284.4075] _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 0.1608 0.6608 0.5000 1 Br Br1 2 0.0000 0.0000 0.0000 1 F F2 4 0.1501 0.3499 0.0000 1 ]
ALEX_PBE
agm005519042
Pt5Pb3
data_[Pt20Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4630] _cell_length_b [15.1719] _cell_length_c [7.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2739] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pt5Pb3] _chemical_formula_sum '[Pt20 Pb12]' _cell_volume [696.2343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 8 0.0920 0.3698 0.3480 1 Pt Pt1 8 0.1776 0.1258 0.1368 1 Pt Pt2 4 0.2020 0.5000 0.6080 1 Pb Pb3 4 0.0000 0.1967 0.5000 1 Pb Pb4 4 0.0000 0.2890 0.0000 1 Pb Pb5 4 0.1612 0.0000 0.8106 1 ]
OQMD
553422
Cd2CuOs
data_[Cd8Cu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3469] _cell_length_b [6.3469] _cell_length_c [6.3469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cd2CuOs] _chemical_formula_sum '[Cd8 Cu4 Os4]' _cell_volume [255.6760] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003447720
Ac2AgS4
data_[Ac4Ag2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2524] _cell_length_b [5.8662] _cell_length_c [8.6465] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac2AgS4] _chemical_formula_sum '[Ac4 Ag2 S8]' _cell_volume [351.1877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2284 0.2500 0.9346 1 Ac Ac1 2 0.2403 0.2500 0.4322 1 Ag Ag2 2 0.2497 0.7500 0.6858 1 S S3 4 0.4735 0.5216 0.2401 1 S S4 2 0.0628 0.7500 0.3913 1 S S5 2 0.0629 0.7500 0.8895 1 ]
ALEX_PBE
agm005882081
Pr(Y4Er)3
data_[Pr1Y12Er3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0465] _cell_length_b [5.0465] _cell_length_c [20.1960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr(Y4Er)3] _chemical_formula_sum '[Pr1 Y12 Er3]' _cell_volume [514.3290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.5000 0.1276 1 Y Y2 4 0.0000 0.5000 0.3760 1 Y Y3 2 0.5000 0.5000 0.2524 1 Y Y4 1 0.5000 0.5000 0.0000 1 Y Y5 1 0.5000 0.5000 0.5000 1 Er Er6 2 0.0000 0.0000 0.2517 1 Er Er7 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004601280
La2Y3PuTe6
data_[La4Y6Pu2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4295] _cell_length_b [4.4250] _cell_length_c [8.9472] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Y3PuTe6] _chemical_formula_sum '[La4 Y6 Pu2 Te12]' _cell_volume [747.3341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1656 0.0000 0.3328 1 Y Y1 4 0.1689 0.0000 0.8361 1 Y Y2 2 0.0000 0.5000 0.5000 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0047 0.0000 0.7493 1 Te Te5 4 0.1634 0.5000 0.5932 1 Te Te6 4 0.1668 0.5000 0.0736 1 ]
ALEX_PBE
agm004791744
TbGa4PdRu2
data_[Tb3Ga12Pd3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2746] _cell_length_b [4.2746] _cell_length_c [25.4781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbGa4PdRu2] _chemical_formula_sum '[Tb3 Ga12 Pd3 Ru6]' _cell_volume [403.1633] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1285 1 Ga Ga2 6 0.0000 0.0000 0.3976 1 Ru Ru3 6 0.0000 0.0000 0.2340 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003672860
Pm5Y5Sc
data_[Pm10Y10Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9942] _cell_length_b [6.9482] _cell_length_c [17.6382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm5Y5Sc] _chemical_formula_sum '[Pm10 Y10 Sc2]' _cell_volume [734.6117] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.3744 1 Pm Pm1 4 0.0000 0.5000 0.3273 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Y Y3 8 0.0000 0.2459 0.1737 1 Y Y4 2 0.0000 0.5000 0.5000 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]
MP
mp-19427
Na7(CoO3)2
data_[Na28Co8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.6791] _cell_length_b [5.8399] _cell_length_c [10.6418] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na7(CoO3)2] _chemical_formula_sum '[Na28 Co8 O24]' _cell_volume [881.0630] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0602 0.3630 0.6508 1 Na Na1 8 0.1671 0.4059 0.4053 1 Na Na2 8 0.2238 0.0340 0.8060 1 Na Na3 4 0.0000 0.0714 0.2500 1 Co Co4 8 0.1241 0.1163 0.0393 1 O O5 8 0.0957 0.2321 0.8760 1 O O6 8 0.1206 0.2735 0.1874 1 O O7 8 0.1734 0.1696 0.5808 1 ]
ALEX_PBE
agm005670616
Tl3In10Bi3
data_[Tl3In10Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.4630] _cell_length_b [9.4630] _cell_length_c [6.2592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tl3In10Bi3] _chemical_formula_sum '[Tl3 In10 Bi3]' _cell_volume [485.4081] _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 3 0.0000 0.5969 0.5000 1 In In1 4 0.3333 0.6667 0.7474 1 In In2 3 0.0000 0.2066 0.5000 1 In In3 3 0.0000 0.7912 0.0000 1 Bi Bi4 3 0.0000 0.4133 0.0000 1 ]
ALEX_PBE
agm005566361
Rb2Sb2Au5
data_[Rb4Sb4Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1480] _cell_length_b [4.6300] _cell_length_c [9.3195] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Sb2Au5] _chemical_formula_sum '[Rb4 Sb4 Au10]' _cell_volume [653.0557] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0960 0.5000 0.7251 1 Sb Sb1 4 0.1484 0.0000 0.1615 1 Au Au2 4 0.0609 0.0000 0.4037 1 Au Au3 4 0.2171 0.5000 0.0671 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
OQMD
1102458
CeHgTeO
data_[Ce2Hg2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.3841] _cell_length_b [9.4224] _cell_length_c [5.7787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CeHgTeO] _chemical_formula_sum '[Ce2 Hg2 Te2 O2]' _cell_volume [293.1617] _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 0.3636 0.0313 1 Hg Hg1 2 0.5000 0.1862 0.6460 1 Te Te2 2 0.5000 0.1847 0.1504 1 O O3 2 0.0000 0.4188 0.6632 1 ]
ALEX_PBE
agm004518191
Pr2HoGa4Pt3
data_[Pr2Ho1Ga4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2778] _cell_length_b [4.2778] _cell_length_c [11.5543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2HoGa4Pt3] _chemical_formula_sum '[Pr2 Ho1 Ga4 Pt3]' _cell_volume [211.4387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7278 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.1641 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Ga Ga4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.3779 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005953840
Ac(AlZn)3
data_[Ac2Al6Zn6] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8225] _cell_length_b [4.4837] _cell_length_c [8.7988] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac(AlZn)3] _chemical_formula_sum '[Ac2 Al6 Zn6]' _cell_volume [278.7746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2560 0.2500 0.8387 1 Al Al1 2 0.0684 0.2500 0.1364 1 Al Al2 2 0.2130 0.7500 0.4380 1 Al Al3 2 0.4350 0.2500 0.5560 1 Zn Zn4 2 0.0323 0.2500 0.4211 1 Zn Zn5 2 0.2652 0.7500 0.1363 1 Zn Zn6 2 0.4737 0.2500 0.2455 1 ]
ALEX_PBE
agm001532380
NaSrCo2Sn
data_[Na1Sr1Co2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9517] _cell_length_b [4.9517] _cell_length_c [6.0414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSrCo2Sn] _chemical_formula_sum '[Na1 Sr1 Co2 Sn1]' _cell_volume [148.1287] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001310885
ZnInPdRu
data_[Zn4In4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3135] _cell_length_b [6.3135] _cell_length_c [6.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnInPdRu] _chemical_formula_sum '[Zn4 In4 Pd4 Ru4]' _cell_volume [251.6592] _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 0.2500 0.2500 0.2500 1 In In1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005124164
Tb2PmSb
data_[Tb6Pm3Sb3] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0304] _cell_length_b [4.0304] _cell_length_c [28.7899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2PmSb] _chemical_formula_sum '[Tb6 Pm3 Sb3]' _cell_volume [405.0040] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.7338 1 Tb Tb1 3 0.0000 0.0000 0.9329 1 Pm Pm2 3 0.0000 0.0000 0.4996 1 Sb Sb3 3 0.0000 0.0000 0.3337 1 ]
ALEX_PBE
agm002893233
Tl2CdSi
data_[Tl8Cd4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.2231] _cell_length_b [9.2231] _cell_length_c [5.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tl2CdSi] _chemical_formula_sum '[Tl8 Cd4 Si4]' _cell_volume [457.2829] _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 8 0.1648 0.2500 0.6250 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002651683
La2CoC
data_[La8Co4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8144] _cell_length_b [6.8144] _cell_length_c [6.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2CoC] _chemical_formula_sum '[La8 Co4 C4]' _cell_volume [316.4394] _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 Co Co1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005005305
PuHBrO2
data_[Pu2H2Br2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9582] _cell_length_b [4.0841] _cell_length_c [7.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PuHBrO2] _chemical_formula_sum '[Pu2 H2 Br2 O4]' _cell_volume [197.5164] _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 0.1828 0.7500 0.4196 1 H H1 2 0.0728 0.7500 0.9887 1 Br Br2 2 0.4219 0.2500 0.7053 1 O O3 2 0.0539 0.2500 0.4047 1 O O4 2 0.1051 0.7500 0.1282 1 ]
ALEX_PBE
agm003453899
Zr2US4
data_[Zr8U4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6585] _cell_length_b [12.1998] _cell_length_c [12.6498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr2US4] _chemical_formula_sum '[Zr8 U4 S16]' _cell_volume [564.5907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.1478 0.5582 1 U U1 4 0.0000 0.3867 0.7500 1 S S2 8 0.0000 0.2259 0.1310 1 S S3 4 0.0000 0.0521 0.7500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005028790
CsMnTlSe3
data_[Cs4Mn4Tl4Se12] 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 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6094] _cell_length_b [14.5126] _cell_length_c [7.0967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsMnTlSe3] _chemical_formula_sum '[Cs4 Mn4 Tl4 Se12]' _cell_volume [783.7086] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2643 0.7500 1 Mn Mn1 4 0.0000 0.4541 0.2500 1 Tl Tl2 4 0.0000 0.0916 0.2500 1 Se Se3 8 0.2102 0.5000 0.0000 1 Se Se4 4 0.0000 0.2896 0.2500 1 ]
ALEX_PBE
agm002771067
CsNCl2
data_[Cs3N3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1621] _cell_length_b [5.1621] _cell_length_c [16.2988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsNCl2] _chemical_formula_sum '[Cs3 N3 Cl6]' _cell_volume [376.1344] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.0000 1 N N1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.2136 1 ]
ALEX_PBE
agm005451203
KLa4In
data_[K4La16In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.6154] _cell_length_b [9.6154] _cell_length_c [9.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLa4In] _chemical_formula_sum '[K4 La16 In4]' _cell_volume [889.0129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 La La1 16 0.1197 0.1197 0.6197 1 In In2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005833453
Sm3SnS2
data_[Sm6Sn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1751] _cell_length_b [5.9426] _cell_length_c [12.5051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3SnS2] _chemical_formula_sum '[Sm6 Sn2 S4]' _cell_volume [310.2644] _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 4 0.0000 0.5000 0.3202 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.0000 0.3368 1 ]
ALEX_PBE
agm005075469
CdIrPtO6
data_[Cd2Ir2Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2884] _cell_length_b [5.2884] _cell_length_c [9.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CdIrPtO6] _chemical_formula_sum '[Cd2 Ir2 Pt2 O12]' _cell_volume [232.4937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.3333 0.6667 0.7500 1 Pt Pt2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0075 0.3692 0.6390 1 ]
ALEX_PBE
agm005547805
Th7Sn
data_[Th28Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9757] _cell_length_b [9.9757] _cell_length_c [9.9757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Th7Sn] _chemical_formula_sum '[Th28 Sn4]' _cell_volume [992.7344] _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 [ Th Th0 24 0.0000 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005420651
SrSc4Al
data_[Sr4Sc16Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.6506] _cell_length_b [8.6506] _cell_length_c [8.6506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrSc4Al] _chemical_formula_sum '[Sr4 Sc16 Al4]' _cell_volume [647.3492] _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 0.2500 0.2500 0.2500 1 Sc Sc1 16 0.1262 0.1262 0.6262 1 Al Al2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001582591
TiNb2VRu
data_[Ti1Nb2V1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8615] _cell_length_b [4.8615] _cell_length_c [4.3822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNb2VRu] _chemical_formula_sum '[Ti1 Nb2 V1 Ru1]' _cell_volume [103.5696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 V V2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003099055
MgFeOs
data_[Mg8Fe8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.6293] _cell_length_b [8.2092] _cell_length_c [8.8154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [MgFeOs] _chemical_formula_sum '[Mg8 Fe8 Os8]' _cell_volume [335.0141] _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 [ Mg Mg0 8 0.0000 0.1606 0.0000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Os Os2 8 0.0000 0.0000 0.3595 1 ]
ALEX_PBE
agm004687820
Tb8P(SeS)3
data_[Tb24P3Se9S9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9557] _cell_length_b [7.9557] _cell_length_c [19.8096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb8P(SeS)3] _chemical_formula_sum '[Tb24 P3 Se9 S9]' _cell_volume [1085.8172] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0024 0.5012 0.7437 1 Tb Tb1 6 0.0000 0.0000 0.2579 1 P P2 3 -0.0000 -0.0000 0.0000 1 Se Se3 9 0.0000 0.5000 0.5000 1 S S4 9 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002745531
TiFe2Br
data_[Ti4Fe8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1146] _cell_length_b [6.1146] _cell_length_c [6.1146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiFe2Br] _chemical_formula_sum '[Ti4 Fe8 Br4]' _cell_volume [228.6112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003683006
LaNd5Sm8
data_[La2Nd10Sm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.6909] _cell_length_b [9.6909] _cell_length_c [10.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LaNd5Sm8] _chemical_formula_sum '[La2 Nd10 Sm16]' _cell_volume [985.8243] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2500 1 Nd Nd1 8 0.1088 0.7893 0.9271 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Sm Sm3 8 0.0733 0.6783 0.6063 1 Sm Sm4 8 0.0803 0.8197 0.2545 1 ]
ALEX_PBE
agm002594156
ScV3Ru
data_[Sc1V3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3111] _cell_length_b [4.3111] _cell_length_c [4.3111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScV3Ru] _chemical_formula_sum '[Sc1 V3 Ru1]' _cell_volume [80.1248] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 V V1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005775225
Tl2S6F
data_[Tl2S6F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5443] _cell_length_b [7.1052] _cell_length_c [8.0526] _cell_angle_alpha [103.5349] _cell_angle_beta [105.0772] _cell_angle_gamma [103.7067] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl2S6F] _chemical_formula_sum '[Tl2 S6 F1]' _cell_volume [282.4100] _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 2 0.3110 0.1933 0.9072 1 S S1 2 0.0080 0.5569 0.7570 1 S S2 2 0.0812 0.7336 0.4015 1 S S3 2 0.3071 0.7348 0.7027 1 F F4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004446531
CrBr
data_[Cr8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.9016] _cell_length_b [7.1195] _cell_length_c [8.6075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [CrBr] _chemical_formula_sum '[Cr8 Br8]' _cell_volume [361.6560] _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 [ Cr Cr0 4 0.0810 0.1378 0.0925 1 Cr Cr1 4 0.1392 0.3853 0.0404 1 Br Br2 4 0.2179 0.0784 0.4156 1 Br Br3 4 0.2253 0.3912 0.7603 1 ]