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8.78k
ALEX_PBE
agm006130884
Tm12SbPd6
data_[Tm24Sb2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.8302] _cell_length_b [9.8302] _cell_length_c [9.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Tm12SbPd6] _chemical_formula_sum '[Tm24 Sb2 Pd12]' _cell_volume [949.9169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 24 0.0000 0.1849 0.2973 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Pd Pd2 12 0.0000 0.3623 0.5000 1 ]
ALEX_PBE
agm004429026
Tc3Ru
data_[Tc6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4760] _cell_length_b [7.7512] _cell_length_c [2.7209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tc3Ru] _chemical_formula_sum '[Tc6 Ru2]' _cell_volume [115.4872] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001211534
LiTaCo2
data_[Li1Ta1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9969] _cell_length_b [3.9969] _cell_length_c [3.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTaCo2] _chemical_formula_sum '[Li1 Ta1 Co2]' _cell_volume [49.8797] _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 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005773802
PmGaNi5
data_[Pm4Ga4Ni20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9424] _cell_length_b [4.8748] _cell_length_c [10.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PmGaNi5] _chemical_formula_sum '[Pm4 Ga4 Ni20]' _cell_volume [388.7566] _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 0.2452 0.7500 0.4416 1 Ga Ga1 4 0.1445 0.2500 0.6416 1 Ni Ni2 8 0.0652 0.5045 0.1940 1 Ni Ni3 4 0.0552 0.2500 0.4041 1 Ni Ni4 4 0.0945 0.7500 0.9831 1 Ni Ni5 4 0.1858 0.7500 0.7486 1 ]
OQMD
1575881
ZrTl2CuCl6
data_[Zr4Tl8Cu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1179] _cell_length_b [10.1179] _cell_length_c [10.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrTl2CuCl6] _chemical_formula_sum '[Zr4 Tl8 Cu4 Cl24]' _cell_volume [1035.8030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2521 1 ]
OQMD
820831
BeTcNiGe
data_[Be4Tc4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7529] _cell_length_b [5.7529] _cell_length_c [5.7529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTcNiGe] _chemical_formula_sum '[Be4 Tc4 Ni4 Ge4]' _cell_volume [190.3940] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001486105
Cs2HgGeI
data_[Cs2Hg1Ge1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3444] _cell_length_b [7.3444] _cell_length_c [5.0142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2HgGeI] _chemical_formula_sum '[Cs2 Hg1 Ge1 I1]' _cell_volume [270.4643] _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 Hg Hg1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001586546
LaBeZn2Cr
data_[La1Be1Zn2Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6483] _cell_length_b [5.6483] _cell_length_c [4.5246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBeZn2Cr] _chemical_formula_sum '[La1 Be1 Zn2 Cr1]' _cell_volume [144.3487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Cr Cr3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006114336
Dy5Ho8Th
data_[Dy10Ho16Th2] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.5507] _cell_length_b [9.5507] _cell_length_c [9.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Dy5Ho8Th] _chemical_formula_sum '[Dy10 Ho16 Th2]' _cell_volume [910.6857] _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 8 0.1143 0.7877 0.0799 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Ho Ho2 8 0.0694 0.6736 0.4112 1 Ho Ho3 8 0.0918 0.8281 0.7523 1 Th Th4 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm002005824
CsBa2Li
data_[Cs3Ba6Li3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5155] _cell_length_b [4.5155] _cell_length_c [42.5075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsBa2Li] _chemical_formula_sum '[Cs3 Ba6 Li3]' _cell_volume [750.5873] _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 Ba Ba1 6 0.0000 0.0000 0.1042 1 Li Li2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004461938
CsNa
data_[Cs6Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.6090] _cell_length_b [17.6155] _cell_length_c [8.9783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsNa] _chemical_formula_sum '[Cs6 Na6]' _cell_volume [887.0977] _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 [ Cs Cs0 4 0.0000 0.2053 0.8120 1 Cs Cs1 2 0.0000 0.5000 0.5609 1 Na Na2 4 0.0000 0.1026 0.3752 1 Na Na3 2 0.0000 0.5000 0.0627 1 ]
ALEX_PBE
agm004977324
PrY6Ho2Sc
data_[Pr4Y24Ho8Sc4] 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 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3047] _cell_length_b [15.7394] _cell_length_c [8.7528] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrY6Ho2Sc] _chemical_formula_sum '[Pr4 Y24 Ho8 Sc4]' _cell_volume [1281.2319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0328 0.2500 1 Y Y1 8 0.0379 0.1712 0.9480 1 Y Y2 8 0.1052 0.3712 0.0910 1 Y Y3 8 0.2469 0.2933 0.7064 1 Ho Ho4 8 0.2328 0.4444 0.4415 1 Sc Sc5 4 0.0000 0.4432 0.7500 1 ]
ALEX_SCAN
agm002586581
ScTl3S
data_[Sc1Tl3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2920] _cell_length_b [5.2920] _cell_length_c [5.2920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScTl3S] _chemical_formula_sum '[Sc1 Tl3 S1]' _cell_volume [148.2008] _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 Tl Tl1 3 0.0000 0.5000 0.5000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003957919
KCoIr2
data_[K1Co1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6639] _cell_length_b [4.7482] _cell_length_c [4.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KCoIr2] _chemical_formula_sum '[K1 Co1 Ir2]' _cell_volume [62.9382] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.5000 0.5000 1 Ir Ir3 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004320293
Sc2MoPt
data_[Sc6Mo3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0393] _cell_length_b [3.0393] _cell_length_c [28.6607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sc2MoPt] _chemical_formula_sum '[Sc6 Mo3 Pt3]' _cell_volume [229.2845] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.7578 1 Sc Sc1 3 0.0000 0.0000 0.9903 1 Mo Mo2 3 0.0000 0.0000 0.5051 1 Pt Pt3 3 0.0000 0.0000 0.2468 1 ]
OQMD
538297
BeOsW2
data_[Be4Os4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1132] _cell_length_b [6.1132] _cell_length_c [6.1132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeOsW2] _chemical_formula_sum '[Be4 Os4 W8]' _cell_volume [228.4528] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005074884
TiTeAuO6
data_[Ti2Te2Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2579] _cell_length_b [5.2579] _cell_length_c [9.6215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TiTeAuO6] _chemical_formula_sum '[Ti2 Te2 Au2 O12]' _cell_volume [230.3539] _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 0.3333 0.6667 0.2500 1 Te Te1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0037 0.3717 0.6399 1 ]
ALEX_PBE
agm001107524
Nd3PdN
data_[Nd3Pd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9535] _cell_length_b [4.9535] _cell_length_c [4.9535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3PdN] _chemical_formula_sum '[Nd3 Pd1 N1]' _cell_volume [121.5427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004953957
Sr2LaUO6
data_[Sr4La2U2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0770] _cell_length_b [6.2639] _cell_length_c [10.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7873] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2LaUO6] _chemical_formula_sum '[Sr4 La2 U2 O12]' _cell_volume [332.2483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2602 0.0467 0.2470 1 La La1 2 0.0000 0.0000 0.5000 1 U U2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1529 0.0524 0.7657 1 O O4 4 0.2669 0.6859 0.5545 1 O O5 4 0.3832 0.2153 0.5674 1 ]
ALEX_PBE
agm003155776
LaHfZn
data_[La2Hf2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3862] _cell_length_b [3.3862] _cell_length_c [12.7157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaHfZn] _chemical_formula_sum '[La2 Hf2 Zn2]' _cell_volume [145.8023] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0034 1 Hf Hf1 2 0.0000 0.0000 0.3097 1 Zn Zn2 2 0.0000 0.0000 0.6869 1 ]
QE_TB
JQE-128316
BaCaCr
data_[Ba1Ca1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaCr] _chemical_formula_sum '[Ba1 Ca1 Cr1]' _cell_volume [260.8051] _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 0.2231 1 Ca Ca1 1 0.0000 0.0000 0.7408 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
OQMD
903180
NdMnPd
data_[Nd4Mn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4712] _cell_length_b [6.4712] _cell_length_c [6.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdMnPd] _chemical_formula_sum '[Nd4 Mn4 Pd4]' _cell_volume [270.9873] _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 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004849945
Ce2TmPuBi4
data_[Ce2Tm1Pu1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8317] _cell_length_b [4.5543] _cell_length_c [7.8940] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5700] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2TmPuBi4] _chemical_formula_sum '[Ce2 Tm1 Pu1 Bi4]' _cell_volume [265.2970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.0000 0.5000 1 Ce Ce1 1 0.5000 0.5000 0.0000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2433 0.5000 0.2441 1 Bi Bi5 2 0.2457 0.0000 0.7521 1 ]
ALEX_PBE
agm001944532
Sm2MgCu
data_[Sm6Mg3Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4201] _cell_length_b [3.4201] _cell_length_c [33.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2MgCu] _chemical_formula_sum '[Sm6 Mg3 Cu3]' _cell_volume [335.9880] _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 [ Sm Sm0 6 0.0000 0.0000 0.1015 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005151996
UPa2RuN5
data_[U4Pa8Ru4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3762] _cell_length_b [13.1648] _cell_length_c [10.5657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [UPa2RuN5] _chemical_formula_sum '[U4 Pa8 Ru4 N20]' _cell_volume [469.6180] _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 [ U U0 4 0.0000 0.2026 0.0091 1 Pa Pa1 4 0.0000 0.1014 0.6900 1 Pa Pa2 4 0.0000 0.1462 0.3037 1 Ru Ru3 4 0.0000 0.4757 0.4539 1 N N4 4 0.0000 0.0479 0.0744 1 N N5 4 0.0000 0.2772 0.6623 1 N N6 4 0.0000 0.3286 0.3562 1 N N7 4 0.0000 0.3669 0.0014 1 N N8 4 0.0000 0.4783 0.7729 1 ]
ALEX_PBE
agm005543078
CdCu3
data_[Cd6Cu18] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7664] _cell_length_b [4.9255] _cell_length_c [8.6250] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdCu3] _chemical_formula_sum '[Cd6 Cu18]' _cell_volume [351.3541] _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 [ Cd Cd0 4 0.1426 0.0000 0.4306 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.1681 0.2484 0.7471 1 Cu Cu3 4 0.0815 0.5000 0.2472 1 Cu Cu4 4 0.1715 0.5000 0.0002 1 Cu Cu5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002353188
Ga(SCl)2
data_[Ga2S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2185] _cell_length_b [6.9391] _cell_length_c [7.0765] _cell_angle_alpha [91.1434] _cell_angle_beta [107.9087] _cell_angle_gamma [109.3688] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ga(SCl)2] _chemical_formula_sum '[Ga2 S4 Cl4]' _cell_volume [271.5772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.1977 0.9976 0.3678 1 S S1 2 0.0696 0.2466 0.9392 1 S S2 2 0.3086 0.1237 0.0764 1 Cl Cl3 2 0.0380 0.7996 0.6039 1 Cl Cl4 2 0.4525 0.7775 0.3788 1 ]
ALEX_PBE
agm004836547
Ac4NiPdI2
data_[Ac4Ni1Pd1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6584] _cell_length_b [4.4488] _cell_length_c [9.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5333] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4NiPdI2] _chemical_formula_sum '[Ac4 Ni1 Pd1 I2]' _cell_volume [294.1779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2218 0.0000 0.1835 1 Ac Ac1 2 0.2608 0.5000 0.8158 1 Ni Ni2 1 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.0000 0.0000 1 I I4 1 0.0000 0.0000 0.5000 1 I I5 1 0.5000 0.5000 0.5000 1 ]
OQMD
352531
CsTmO3
data_[Cs1Tm1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4535] _cell_length_b [4.4535] _cell_length_c [4.4535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsTmO3] _chemical_formula_sum '[Cs1 Tm1 O3]' _cell_volume [88.3293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005439923
Fe2As
data_[Fe8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.2817] _cell_length_b [5.2817] _cell_length_c [5.6694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Fe2As] _chemical_formula_sum '[Fe8 As4]' _cell_volume [158.1550] _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 8 0.1657 0.3343 0.5000 1 As As1 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm006149387
BC3
data_[B3C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.5453] _cell_length_b [2.5453] _cell_length_c [13.1583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BC3] _chemical_formula_sum '[B3 C9]' _cell_volume [73.8257] _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 [ B B0 1 0.0000 0.0000 0.3320 1 B B1 1 0.0000 0.0000 0.8151 1 B B2 1 0.3333 0.6667 0.8926 1 C C3 1 0.0000 0.0000 0.2080 1 C C4 1 0.0000 0.0000 0.6944 1 C C5 1 0.3333 0.6667 0.0132 1 C C6 1 0.3333 0.6667 0.3823 1 C C7 1 0.3333 0.6667 0.4974 1 C C8 1 0.6667 0.3333 0.0513 1 C C9 1 0.6667 0.3333 0.1712 1 C C10 1 0.6667 0.3333 0.5373 1 C C11 1 0.6667 0.3333 0.6553 1 ]
ALEX_PBE
agm003609238
CoGeAs
data_[Co4Ge4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6431] _cell_length_b [5.9523] _cell_length_c [6.1725] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoGeAs] _chemical_formula_sum '[Co4 Ge4 As4]' _cell_volume [184.5522] _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 [ Co Co0 4 0.2428 0.5087 0.9968 1 Ge Ge1 4 0.3419 0.1459 0.1834 1 As As2 4 0.1609 0.6261 0.3220 1 ]
ALEX_PBE
agm005590954
AcTb2Sm3
data_[Ac4Tb8Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2517] _cell_length_b [10.0827] _cell_length_c [9.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9396] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcTb2Sm3] _chemical_formula_sum '[Ac4 Tb8 Sm12]' _cell_volume [834.7653] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1275 0.2542 0.6245 1 Ac Ac1 4 0.0000 0.0704 0.2500 1 Sm Sm2 8 0.2302 0.4104 0.9877 1 Sm Sm3 4 0.0000 0.4119 0.2500 1 ]
ALEX_PBE
agm003538311
SrAc2Cu9
data_[Sr3Ac6Cu27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4113] _cell_length_b [5.4113] _cell_length_c [25.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrAc2Cu9] _chemical_formula_sum '[Sr3 Ac6 Cu27]' _cell_volume [658.2181] _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 0.0000 1 Ac Ac1 6 0.0000 0.0000 0.1397 1 Cu Cu2 18 0.0077 0.5039 0.0782 1 Cu Cu3 6 0.0000 0.0000 0.3315 1 Cu Cu4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005911215
Ca8In2Ru
data_[Ca16In4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4744] _cell_length_b [5.5085] _cell_length_c [7.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca8In2Ru] _chemical_formula_sum '[Ca16 In4 Ru2]' _cell_volume [690.7454] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0188 0.0000 0.2922 1 Ca Ca1 4 0.0954 0.5000 0.9097 1 Ca Ca2 4 0.1475 0.5000 0.4433 1 Ca Ca3 4 0.2043 0.0000 0.7787 1 In In4 4 0.1792 0.0000 0.2001 1 Ru Ru5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005934476
PmMn2Co9
data_[Pm3Mn6Co27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8560] _cell_length_b [4.8560] _cell_length_c [23.3178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmMn2Co9] _chemical_formula_sum '[Pm3 Mn6 Co27]' _cell_volume [476.1795] _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 [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Mn Mn1 6 0.0000 0.0000 0.1453 1 Co Co2 18 0.0094 0.5047 0.9128 1 Co Co3 6 0.0000 0.0000 0.3362 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004585554
K2Er2TeS6
data_[K4Er4Te2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8689] _cell_length_b [11.8495] _cell_length_c [7.8866] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Er2TeS6] _chemical_formula_sum '[K4 Er4 Te2 S12]' _cell_volume [614.8083] _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 0.1668 0.0000 1 Er Er1 4 0.0000 0.3335 0.5000 1 Te Te2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2282 0.1645 0.6947 1 S S4 4 0.2380 0.5000 0.6953 1 ]
OQMD
1149367
LuGe2Pt
data_[Lu4Ge8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7133] _cell_length_b [6.7133] _cell_length_c [6.7133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuGe2Pt] _chemical_formula_sum '[Lu4 Ge8 Pt4]' _cell_volume [302.5536] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004922783
Ba2CuReO6
data_[Ba12Cu6Re6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9084] _cell_length_b [5.9084] _cell_length_c [28.8823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2CuReO6] _chemical_formula_sum '[Ba12 Cu6 Re6 O36]' _cell_volume [873.1788] _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 [ Ba Ba0 6 0.0000 0.0000 0.1274 1 Ba Ba1 6 0.0000 0.0000 0.2772 1 Cu Cu2 6 0.0000 0.0000 0.3905 1 Re Re3 3 -0.0000 -0.0000 0.5000 1 Re Re4 3 0.0000 0.0000 0.0000 1 O O5 18 0.0258 0.5129 0.1289 1 O O6 18 0.0316 0.5158 0.7059 1 ]
ALEX_PBE
agm002257807
GdBr
data_[Gd2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6226] _cell_length_b [3.6226] _cell_length_c [9.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GdBr] _chemical_formula_sum '[Gd2 Br2]' _cell_volume [103.8261] _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 [ Gd Gd0 2 0.0000 0.0000 0.0000 1 Br Br1 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm005433938
Sc5Co
data_[Sc5Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6012] _cell_length_b [5.6012] _cell_length_c [5.3619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Sc5Co] _chemical_formula_sum '[Sc5 Co1]' _cell_volume [145.6873] _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 3 0.0000 0.5000 0.5000 1 Sc Sc1 2 0.3333 0.6667 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002171527
LaInO3
data_[La2In2O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8222] _cell_length_b [3.8222] _cell_length_c [12.2203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaInO3] _chemical_formula_sum '[La2 In2 O6]' _cell_volume [154.6131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 In In1 2 0.3333 0.6667 0.7500 1 O O2 4 0.3333 0.6667 0.5803 1 O O3 2 0.0000 0.0000 0.2500 1 ]
OQMD
1458552
GeB4Pt
data_[Ge2B8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0452] _cell_length_b [5.4495] _cell_length_c [7.1379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [GeB4Pt] _chemical_formula_sum '[Ge2 B8 Pt2]' _cell_volume [118.4535] _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 [ Ge Ge0 2 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.3355 0.2499 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004725089
Nd4Er3PuSe8
data_[Nd12Er9Pu3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2450] _cell_length_b [8.2450] _cell_length_c [20.5682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4Er3PuSe8] _chemical_formula_sum '[Nd12 Er9 Pu3 Se24]' _cell_volume [1210.8874] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 9 0.0000 0.5000 0.5000 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Pu Pu3 3 -0.0000 -0.0000 0.0000 1 Se Se4 18 0.0039 0.5019 0.2549 1 Se Se5 6 0.0000 0.0000 0.2560 1 ]
ALEX_PBE
agm002478927
ZnFeSe3
data_[Zn1Fe1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7722] _cell_length_b [4.7722] _cell_length_c [4.7722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnFeSe3] _chemical_formula_sum '[Zn1 Fe1 Se3]' _cell_volume [108.6783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.5000 0.5000 1 ]
OQMD
1534580
Mg2BeS3
data_[Mg2Be1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.4666] _cell_length_b [6.4666] _cell_length_c [3.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Mg2BeS3] _chemical_formula_sum '[Mg2 Be1 S3]' _cell_volume [125.9115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004491799
K4Rb3I3O2
data_[K8Rb6I6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3839] _cell_length_b [5.6229] _cell_length_c [29.0783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K4Rb3I3O2] _chemical_formula_sum '[K8 Rb6 I6 O4]' _cell_volume [880.2804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.1877 1 Rb Rb1 4 0.0000 0.5000 0.0965 1 K K2 4 0.0000 0.5000 0.4013 1 Rb Rb3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.0000 0.3125 1 I I5 2 0.0000 0.0000 0.5000 1 O O6 4 0.0000 0.0000 0.0992 1 ]
OQMD
848510
NaPmNd
data_[Na4Pm4Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5705] _cell_length_b [7.5705] _cell_length_c [7.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaPmNd] _chemical_formula_sum '[Na4 Pm4 Nd4]' _cell_volume [433.8891] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Nd Nd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004698779
Na3Ho3PuTe8
data_[Na9Ho9Pu3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7960] _cell_length_b [8.7960] _cell_length_c [22.8196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Ho3PuTe8] _chemical_formula_sum '[Na9 Ho9 Pu3 Te24]' _cell_volume [1528.9939] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Ho Ho1 9 0.0000 0.5000 0.0000 1 Pu Pu2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0021 0.5011 0.2568 1 Te Te4 6 0.0000 0.0000 0.2561 1 ]
OQMD
959665
PuNiMo
data_[Pu4Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9777] _cell_length_b [5.9777] _cell_length_c [5.9777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuNiMo] _chemical_formula_sum '[Pu4 Ni4 Mo4]' _cell_volume [213.5969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004074395
YInPt2
data_[Y1In1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6938] _cell_length_b [4.6938] _cell_length_c [3.5920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YInPt2] _chemical_formula_sum '[Y1 In1 Pt2]' _cell_volume [79.1387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005486531
La4Fe3
data_[La8Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4328] _cell_length_b [3.4328] _cell_length_c [30.3891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La4Fe3] _chemical_formula_sum '[La8 Fe6]' _cell_volume [358.0998] _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 0.0000 0.0000 0.1691 1 La La1 4 0.0000 0.0000 0.4437 1 Fe Fe2 4 0.0000 0.0000 0.2637 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004303787
MgMnBr
data_[Mg4Mn4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.7371] _cell_length_b [5.5725] _cell_length_c [12.5135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [MgMnBr] _chemical_formula_sum '[Mg4 Mn4 Br4]' _cell_volume [260.5948] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3282 1 Mn Mn1 4 0.0000 0.0000 0.6674 1 Br Br2 4 0.0000 0.0000 0.0043 1 ]
ALEX_PBE
agm004600803
Tb2Y(PuS2)3
data_[Tb4Y2Pu6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1931] _cell_length_b [3.9291] _cell_length_c [7.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Y(PuS2)3] _chemical_formula_sum '[Tb4 Y2 Pu6 S12]' _cell_volume [518.5526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1667 0.0000 0.3334 1 Y Y1 2 0.0000 0.5000 0.0000 1 Pu Pu2 4 0.1668 0.0000 0.8332 1 Pu Pu3 2 0.0000 0.5000 0.5000 1 S S4 4 0.0003 0.0000 0.2483 1 S S5 4 0.1660 0.5000 0.0841 1 S S6 4 0.1670 0.5000 0.5823 1 ]
ALEX_PBE
agm001079706
Cs2KBr4
data_[Cs4K2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.2189] _cell_length_b [6.2189] _cell_length_c [18.2779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2KBr4] _chemical_formula_sum '[Cs4 K2 Br8]' _cell_volume [706.9003] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3734 1 K K1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1779 1 Br Br3 4 0.0000 0.5000 0.0000 1 ]
OQMD
533952
Tb2PmY
data_[Tb8Pm4Y4] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0781] _cell_length_b [8.0781] _cell_length_c [8.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2PmY] _chemical_formula_sum '[Tb8 Pm4 Y4]' _cell_volume [527.1417] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003375875
Sm3Co3Si8
data_[Sm6Co6Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0340] _cell_length_b [9.6830] _cell_length_c [11.5033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Co3Si8] _chemical_formula_sum '[Sm6 Co6 Si16]' _cell_volume [449.3326] _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 0.3129 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Co Co2 4 0.0000 0.2781 0.5000 1 Co Co3 2 0.0000 0.0000 0.0000 1 Si Si4 8 0.0000 0.1413 0.3380 1 Si Si5 8 0.0000 0.2068 0.1139 1 ]
ALEX_PBE
agm003593915
Ca(PmAu)4
data_[Ca2Pm8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [9.4932] _cell_length_b [9.4932] _cell_length_c [6.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Ca(PmAu)4] _chemical_formula_sum '[Ca2 Pm8 Au8]' _cell_volume [541.0212] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.0929 0.3198 0.5877 1 Au Au2 8 0.1220 0.2841 0.0910 1 ]
ALEX_PBE
agm005730830
Pr2BeB10
data_[Pr4Be2B20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.6475] _cell_length_b [11.1496] _cell_length_c [4.1868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pr2BeB10] _chemical_formula_sum '[Pr4 Be2 B20]' _cell_volume [263.6316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1927 0.3651 0.5000 1 Be Be1 2 0.0000 0.0000 0.0000 1 B B2 8 0.1970 0.1115 0.2986 1 B B3 4 0.0299 0.1868 0.0000 1 B B4 4 0.1275 0.5406 0.0000 1 B B5 4 0.1625 0.6969 0.0000 1 ]
ALEX_SCAN
agm001486524
RbHgMoF2
data_[Rb1Hg1Mo1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8688] _cell_length_b [4.8688] _cell_length_c [5.8466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHgMoF2] _chemical_formula_sum '[Rb1 Hg1 Mo1 F2]' _cell_volume [138.5932] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004566780
Cs2Rb2PtO4
data_[Cs4Rb4Pt2O8] 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 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7203] _cell_length_b [6.7203] _cell_length_c [9.3255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Rb2PtO4] _chemical_formula_sum '[Cs4 Rb4 Pt2 O8]' _cell_volume [421.1673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3314 1 Rb Rb1 4 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2092 0.2092 0.0000 1 ]
ALEX_PBE
agm003947949
KCaCl2
data_[K2Ca2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7557] _cell_length_b [4.0949] _cell_length_c [17.5295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KCaCl2] _chemical_formula_sum '[K2 Ca2 Cl4]' _cell_volume [269.5918] _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 0.5275 1 Ca Ca1 2 0.0000 0.5000 0.2955 1 Cl Cl2 2 0.0000 0.0000 0.9191 1 Cl Cl3 2 0.0000 0.5000 0.7579 1 ]
ALEX_PBE
agm005098936
CsKMnH6
data_[Cs1K1Mn1H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5880] _cell_length_b [5.5880] _cell_length_c [6.2768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CsKMnH6] _chemical_formula_sum '[Cs1 K1 Mn1 H6]' _cell_volume [169.7361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.6667 0.3333 0.0000 1 K K1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.3333 0.6667 0.5000 1 H H3 6 0.0693 0.5347 0.3393 1 ]
ALEX_SCAN
agm001526792
MgSnHgPb2
data_[Mg1Sn1Hg1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8167] _cell_length_b [5.8167] _cell_length_c [5.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgSnHgPb2] _chemical_formula_sum '[Mg1 Sn1 Hg1 Pb2]' _cell_volume [177.1479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004099841
LiCa2Os
data_[Li1Ca2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4099] _cell_length_b [3.4099] _cell_length_c [7.7672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiCa2Os] _chemical_formula_sum '[Li1 Ca2 Os1]' _cell_volume [90.3116] _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 0.0000 0.0000 0.5691 1 Ca Ca1 1 0.0000 0.0000 0.9147 1 Ca Ca2 1 0.5000 0.5000 0.3298 1 Os Os3 1 0.5000 0.5000 0.6863 1 ]
OQMD
909013
ZrNiB
data_[Zr4Ni4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4811] _cell_length_b [5.4811] _cell_length_c [5.4811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrNiB] _chemical_formula_sum '[Zr4 Ni4 B4]' _cell_volume [164.6643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004628276
Li3Y(ZrSe3)2
data_[Li6Y2Zr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6950] _cell_length_b [11.5970] _cell_length_c [6.9510] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7748] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Y(ZrSe3)2] _chemical_formula_sum '[Li6 Y2 Zr4 Se12]' _cell_volume [510.9711] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1639 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Y Y2 2 0.0000 0.0000 0.0000 1 Zr Zr3 4 0.0000 0.3332 0.0000 1 Se Se4 8 0.2429 0.3276 0.7465 1 Se Se5 4 0.2402 0.5000 0.2542 1 ]
ALEX_PBE
agm002534932
YZnN3
data_[Y1Zn1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8551] _cell_length_b [3.8551] _cell_length_c [3.8551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YZnN3] _chemical_formula_sum '[Y1 Zn1 N3]' _cell_volume [57.2942] _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 Zn Zn1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004136670
CaTe2Au
data_[Ca1Te2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3257] _cell_length_b [3.3257] _cell_length_c [10.5178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaTe2Au] _chemical_formula_sum '[Ca1 Te2 Au1]' _cell_volume [116.3335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.7121 1 Te Te1 1 0.0000 0.0000 0.3179 1 Te Te2 1 0.5000 0.5000 0.9376 1 Au Au3 1 0.5000 0.5000 0.5323 1 ]
ALEX_PBE
agm001024754
HoPaCd
data_[Ho8Pa8Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.3408] _cell_length_b [8.2169] _cell_length_c [15.8786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [HoPaCd] _chemical_formula_sum '[Ho8 Pa8 Cd8]' _cell_volume [696.8256] _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 [ Ho Ho0 8 0.0000 0.0000 0.4011 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Cd Cd2 8 0.0000 0.1680 0.0000 1 ]
ALEX_PBE
agm003342287
Ba2Sb4Pt3
data_[Ba8Sb16Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.4188] _cell_length_b [11.5749] _cell_length_c [13.6790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ba2Sb4Pt3] _chemical_formula_sum '[Ba8 Sb16 Pt12]' _cell_volume [1016.3153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.0000 0.3638 1 Sb Sb1 16 0.0000 0.1634 0.1393 1 Pt Pt2 8 0.2500 0.2500 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1042200
MnAlRu2
data_[Mn2Al2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2438] _cell_length_b [4.2438] _cell_length_c [7.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnAlRu2] _chemical_formula_sum '[Mn2 Al2 Ru4]' _cell_volume [118.5227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.5931 1 ]
ALEX_PBE
agm001693612
TeSeSCl2
data_[Te1Se1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7684] _cell_length_b [4.7684] _cell_length_c [5.6197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeSeSCl2] _chemical_formula_sum '[Te1 Se1 S1 Cl2]' _cell_volume [127.7781] _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 [ Te Te0 1 0.5000 0.5000 0.5000 1 Se Se1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005410400
CuGeBr3
data_[Cu1Ge1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0253] _cell_length_b [5.0253] _cell_length_c [5.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuGeBr3] _chemical_formula_sum '[Cu1 Ge1 Br3]' _cell_volume [126.9038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
OQMD
416826
HoHf2Pd
data_[Ho4Hf8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9065] _cell_length_b [6.9065] _cell_length_c [6.9065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoHf2Pd] _chemical_formula_sum '[Ho4 Hf8 Pd4]' _cell_volume [329.4325] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Hf Hf1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004814403
Ac4PPtS2
data_[Ac4P1Pt1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6195] _cell_length_b [4.3377] _cell_length_c [7.6727] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4PPtS2] _chemical_formula_sum '[Ac4 P1 Pt1 S2]' _cell_volume [239.6622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2427 0.0000 0.7463 1 Ac Ac1 2 0.2478 0.5000 0.2461 1 P P2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.5000 0.5000 1 S S4 1 0.5000 0.0000 0.5000 1 S S5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004153564
CaTaTc2
data_[Ca2Ta2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2238] _cell_length_b [5.0403] _cell_length_c [8.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaTaTc2] _chemical_formula_sum '[Ca2 Ta2 Tc4]' _cell_volume [143.8548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.5000 0.2336 1 ]
ALEX_PBE
agm005043564
TmFeSi3Ru
data_[Tm4Fe4Si12Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4149] _cell_length_b [10.6501] _cell_length_c [5.3301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmFeSi3Ru] _chemical_formula_sum '[Tm4 Fe4 Si12 Ru4]' _cell_volume [420.9211] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.2620 0.2500 1 Fe Fe1 4 0.0000 0.4583 0.7500 1 Si Si2 8 0.2418 0.5000 0.0000 1 Si Si3 4 0.0000 0.2637 0.7500 1 Ru Ru4 4 0.0000 0.0583 0.7500 1 ]
ALEX_SCAN
agm004387495
Cd2InRh
data_[Cd8In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5922] _cell_length_b [6.5922] _cell_length_c [6.5922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd2InRh] _chemical_formula_sum '[Cd8 In4 Rh4]' _cell_volume [286.4780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002000887
SrGd2Se
data_[Sr3Gd6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9161] _cell_length_b [3.9161] _cell_length_c [32.0239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrGd2Se] _chemical_formula_sum '[Sr3 Gd6 Se3]' _cell_volume [425.3221] _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 0.0000 1 Gd Gd1 6 0.0000 0.0000 0.1126 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003610510
LiScIn
data_[Li2Sc2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7503] _cell_length_b [4.7503] _cell_length_c [6.3723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiScIn] _chemical_formula_sum '[Li2 Sc2 In2]' _cell_volume [124.5293] _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 0.3333 0.6667 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 In In2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005546897
Mg6Co
data_[Mg6Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.6054] _cell_length_b [5.6054] _cell_length_c [5.5639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Mg6Co] _chemical_formula_sum '[Mg6 Co1]' _cell_volume [151.3983] _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 6 0.0000 0.3547 0.7407 1 Co Co1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005819691
La2Nd2Cd
data_[La4Nd4Cd2] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7692] _cell_length_b [3.7692] _cell_length_c [23.5112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Nd2Cd] _chemical_formula_sum '[La4 Nd4 Cd2]' _cell_volume [334.0188] _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 0.0000 0.0000 0.1941 1 Nd Nd1 4 0.0000 0.0000 0.4146 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004578581
Rb2Np(Te3Au)2
data_[Rb4Np2Te12Au4] 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 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4893] _cell_length_b [6.5657] _cell_length_c [10.0773] _cell_angle_alpha [90.0000] _cell_angle_beta [120.9499] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Np(Te3Au)2] _chemical_formula_sum '[Rb4 Np2 Te12 Au4]' _cell_volume [878.9223] _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 0.1937 0.5000 0.7015 1 Np Np1 2 0.0000 0.5000 0.0000 1 Te Te2 8 0.0648 0.2503 0.2937 1 Te Te3 4 0.2106 0.5000 0.0933 1 Au Au4 4 0.0965 0.0000 0.8020 1 ]
ALEX_PBE
agm004248491
La2HgRu
data_[La4Hg2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5556] _cell_length_b [4.8302] _cell_length_c [12.5314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La2HgRu] _chemical_formula_sum '[La4 Hg2 Ru2]' _cell_volume [215.2186] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9922 1 La La1 2 0.0000 0.5000 0.1916 1 Hg Hg2 2 0.0000 0.5000 0.8115 1 Ru Ru3 2 0.0000 0.0000 0.5047 1 ]
ALEX_PBE
agm005611609
Sc3(Al2Zn)2
data_[Sc6Al8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0089] _cell_length_b [4.4039] _cell_length_c [8.3198] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc3(Al2Zn)2] _chemical_formula_sum '[Sc6 Al8 Zn4]' _cell_volume [326.1648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1663 0.5000 0.6663 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0528 0.0000 0.3836 1 Al Al3 4 0.2253 0.5000 0.0633 1 Zn Zn4 4 0.1118 0.5000 0.2794 1 ]
ALEX_PBE
agm002001055
CuHAu2
data_[Cu3H3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8485] _cell_length_b [2.8485] _cell_length_c [23.9956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CuHAu2] _chemical_formula_sum '[Cu3 H3 Au6]' _cell_volume [168.6094] _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 [ Cu Cu0 3 0.0000 0.0000 0.0000 1 H H1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.1058 1 ]
ALEX_PBE
agm003304844
Cd2H3Rh2
data_[Cd2H3Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.0814] _cell_length_b [4.9338] _cell_length_c [5.2060] _cell_angle_alpha [88.0193] _cell_angle_beta [87.9827] _cell_angle_gamma [89.6014] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cd2H3Rh2] _chemical_formula_sum '[Cd2 H3 Rh2]' _cell_volume [79.0491] _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 [ Cd Cd0 2 0.2451 0.3940 0.7644 1 H H1 2 0.2324 0.8700 0.5640 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.2658 0.1081 0.2641 1 ]
ALEX_PBE
agm003451829
Mg(AlTe2)2
data_[Mg1Al2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [6.0237] _cell_length_b [6.0237] _cell_length_c [6.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Mg(AlTe2)2] _chemical_formula_sum '[Mg1 Al2 Te4]' _cell_volume [232.5814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Te Te2 4 0.2709 0.2709 0.2498 1 ]
ALEX_SCAN
agm002310836
TbSbRu
data_[Tb4Sb4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1356] _cell_length_b [4.5505] _cell_length_c [7.6160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbSbRu] _chemical_formula_sum '[Tb4 Sb4 Ru4]' _cell_volume [247.2969] _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 0.0085 0.7500 0.2986 1 Sb Sb1 4 0.2145 0.7500 0.8914 1 Ru Ru2 4 0.1527 0.2500 0.0602 1 ]
ALEX_PBE
agm003349452
Tb3(HoEr3)2
data_[Tb6Ho4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6765] _cell_length_b [4.6765] _cell_length_c [32.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb3(HoEr3)2] _chemical_formula_sum '[Tb6 Ho4 Er12]' _cell_volume [719.0991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.2011 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.0000 0.4539 1 Er Er3 8 0.0000 0.5000 0.1212 1 Er Er4 4 0.0000 0.0000 0.3046 1 ]
OQMD
395195
Mg2ReIr
data_[Mg8Re4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3182] _cell_length_b [6.3182] _cell_length_c [6.3182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2ReIr] _chemical_formula_sum '[Mg8 Re4 Ir4]' _cell_volume [252.2215] _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 Re Re1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001219736
Pm2HgPt
data_[Pm2Hg1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1779] _cell_length_b [5.1779] _cell_length_c [3.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2HgPt] _chemical_formula_sum '[Pm2 Hg1 Pt1]' _cell_volume [100.4028] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004311588
Cr2TeAs
data_[Cr2Te1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3638] _cell_length_b [3.3933] _cell_length_c [6.7458] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Cr2TeAs] _chemical_formula_sum '[Cr2 Te1 As1]' _cell_volume [76.2761] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.4663 0.0000 0.7208 1 Te Te1 1 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004531966
Ca2BeNi4P3
data_[Ca2Be1Ni4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8997] _cell_length_b [3.8997] _cell_length_c [9.2692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2BeNi4P3] _chemical_formula_sum '[Ca2 Be1 Ni4 P3]' _cell_volume [140.9638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2527 1 Be Be1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.6203 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 P P5 2 0.0000 0.5000 0.8658 1 P P6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003306903
Sr2Tl3Cd2
data_[Sr4Tl6Cd4] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1411] _cell_length_b [4.9841] _cell_length_c [7.4596] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Tl3Cd2] _chemical_formula_sum '[Sr4 Tl6 Cd4]' _cell_volume [440.8061] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1181 0.5000 0.3194 1 Tl Tl1 4 0.2064 0.5000 0.8559 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.0957 0.0000 0.6547 1 ]
ALEX_PBE
agm003647210
Na4PmHg5
data_[Na4Pm1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7494] _cell_length_b [3.7494] _cell_length_c [18.7167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na4PmHg5] _chemical_formula_sum '[Na4 Pm1 Hg5]' _cell_volume [263.1232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2034 1 Na Na1 2 0.0000 0.0000 0.4028 1 Pm Pm2 1 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.5000 0.5000 0.1018 1 Hg Hg4 2 0.5000 0.5000 0.3057 1 Hg Hg5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005198181
PrYSbAs
data_[Pr3Y3Sb3As3] 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 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3328] _cell_length_b [4.3328] _cell_length_c [21.4107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrYSbAs] _chemical_formula_sum '[Pr3 Y3 Sb3 As3]' _cell_volume [348.0940] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.2556 1 Y Y1 3 0.0000 0.0000 0.7446 1 Sb Sb2 3 0.0000 0.0000 0.4964 1 As As3 3 0.0000 0.0000 0.0033 1 ]
OQMD
457884
GaGeIr2
data_[Ga4Ge4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1604] _cell_length_b [6.1604] _cell_length_c [6.1604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaGeIr2] _chemical_formula_sum '[Ga4 Ge4 Ir8]' _cell_volume [233.7936] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004630527
Nd3Y6Ho2In
data_[Nd6Y12Ho4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1774] _cell_length_b [10.6988] _cell_length_c [11.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Y6Ho2In] _chemical_formula_sum '[Nd6 Y12 Ho4 In2]' _cell_volume [761.4542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1666 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Y Y2 8 0.2435 0.1636 0.2423 1 Y Y3 4 0.2470 0.0000 0.7569 1 Ho Ho4 4 0.0000 0.3337 0.0000 1 In In5 2 0.0000 0.0000 0.0000 1 ]