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8.78k
ALEX_PBE
agm001525606
Mn2ZnCoAu
data_[Mn2Zn1Co1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4202] _cell_length_b [4.4202] _cell_length_c [4.4829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2ZnCoAu] _chemical_formula_sum '[Mn2 Zn1 Co1 Au1]' _cell_volume [87.5883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002630098
Cs3ZrBi
data_[Cs3Zr1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7206] _cell_length_b [6.7206] _cell_length_c [6.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3ZrBi] _chemical_formula_sum '[Cs3 Zr1 Bi1]' _cell_volume [303.5468] _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 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002836444
Sr2HAu
data_[Sr8H4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3005] _cell_length_b [7.3005] _cell_length_c [8.2450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sr2HAu] _chemical_formula_sum '[Sr8 H4 Au4]' _cell_volume [439.4301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1794 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001775433
SrBePS2
data_[Sr1Be1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8506] _cell_length_b [4.8506] _cell_length_c [4.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrBePS2] _chemical_formula_sum '[Sr1 Be1 P1 S2]' _cell_volume [96.1238] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
OQMD
433754
PrZn2O4
data_[Pr8Zn16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.0310] _cell_length_b [9.0310] _cell_length_c [9.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrZn2O4] _chemical_formula_sum '[Pr8 Zn16 O32]' _cell_volume [736.5645] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1 Zn Zn1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1078 0.1078 0.3922 1 ]
ALEX_PBE
agm005103491
ZrTi2Se
data_[Zr3Ti6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2696] _cell_length_b [3.2696] _cell_length_c [25.0312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrTi2Se] _chemical_formula_sum '[Zr3 Ti6 Se3]' _cell_volume [231.7438] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5006 1 Ti Ti1 3 0.0000 0.0000 0.7391 1 Ti Ti2 3 0.0000 0.0000 0.9276 1 Se Se3 3 0.0000 0.0000 0.3327 1 ]
ALEX_PBE
agm004238248
Sc2PbW
data_[Sc6Pb3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2303] _cell_length_b [3.2303] _cell_length_c [29.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc2PbW] _chemical_formula_sum '[Sc6 Pb3 W3]' _cell_volume [263.8099] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.2594 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 W W2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001196302
ErAl2In
data_[Er1Al2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4138] _cell_length_b [4.4138] _cell_length_c [4.2867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErAl2In] _chemical_formula_sum '[Er1 Al2 In1]' _cell_volume [83.5115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005783888
Ba6IrPt
data_[Ba18Ir3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.8318] _cell_length_b [7.8318] _cell_length_c [22.2923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba6IrPt] _chemical_formula_sum '[Ba18 Ir3 Pt3]' _cell_volume [1184.1440] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 18 0.0054 0.6537 0.7487 1 Ir Ir1 3 0.0000 0.0000 0.0000 1 Pt Pt2 3 -0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005147193
BaPa2CrN5
data_[Ba4Pa8Cr4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7195] _cell_length_b [6.7195] _cell_length_c [11.4705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaPa2CrN5] _chemical_formula_sum '[Ba4 Pa8 Cr4 N20]' _cell_volume [517.9114] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.2500 1 Pa Pa1 8 0.1833 0.3167 0.0000 1 Cr Cr2 4 0.0000 0.5000 0.2500 1 N N3 16 0.1374 0.3626 0.3697 1 N N4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001999836
NbAgSn2
data_[Nb3Ag3Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2098] _cell_length_b [3.2098] _cell_length_c [30.3403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbAgSn2] _chemical_formula_sum '[Nb3 Ag3 Sn6]' _cell_volume [270.7071] _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 [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Sn Sn2 6 0.0000 0.0000 0.0897 1 ]
ALEX_PBE
agm003339901
Li2Pr3Sb4
data_[Li4Pr6Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1207] _cell_length_b [4.5231] _cell_length_c [9.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Pr3Sb4] _chemical_formula_sum '[Li4 Pr6 Sb8]' _cell_volume [511.5032] _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 0.1816 0.5000 0.8800 1 Pr Pr1 4 0.1381 0.5000 0.2242 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.0706 0.0000 0.9033 1 Sb Sb4 4 0.1775 0.5000 0.5904 1 ]
ALEX_PBE
agm004667406
Ac3Sm(CrN3)2
data_[Ac3Sm1Cr2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9888] _cell_length_b [5.9888] _cell_length_c [7.0734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Sm(CrN3)2] _chemical_formula_sum '[Ac3 Sm1 Cr2 N6]' _cell_volume [219.7032] _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 0.3333 0.6667 0.6955 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Cr Cr3 2 0.3333 0.6667 0.2092 1 N N4 6 0.1738 0.3475 0.2820 1 ]
ALEX_PBE
agm005179647
TbDyErCd
data_[Tb1Dy1Er1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5708] _cell_length_b [3.5708] _cell_length_c [9.0433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbDyErCd] _chemical_formula_sum '[Tb1 Dy1 Er1 Cd1]' _cell_volume [115.3081] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.7998 1 Dy Dy1 1 0.5000 0.5000 0.0734 1 Er Er2 1 0.0000 0.0000 0.3438 1 Cd Cd3 1 0.5000 0.5000 0.5677 1 ]
ALEX_SCAN
agm004347725
CrOs2W
data_[Cr3Os6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7128] _cell_length_b [2.7128] _cell_length_c [26.1399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CrOs2W] _chemical_formula_sum '[Cr3 Os6 W3]' _cell_volume [166.6032] _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 [ Cr Cr0 3 0.0000 0.0000 0.0000 1 Os Os1 6 0.0000 0.0000 0.7450 1 W W2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001311241
TbPaZnRu
data_[Tb4Pa4Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9639] _cell_length_b [6.9639] _cell_length_c [6.9639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPaZnRu] _chemical_formula_sum '[Tb4 Pa4 Zn4 Ru4]' _cell_volume [337.7141] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001910486
ErPuHgPt
data_[Er4Pu4Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2080] _cell_length_b [7.2080] _cell_length_c [7.2080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErPuHgPt] _chemical_formula_sum '[Er4 Pu4 Hg4 Pt4]' _cell_volume [374.4885] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001133670
Tm2BeAg
data_[Tm2Be1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4438] _cell_length_b [3.4438] _cell_length_c [7.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2BeAg] _chemical_formula_sum '[Tm2 Be1 Ag1]' _cell_volume [83.6785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.2294 1 Be Be1 1 0.5000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002760283
NiGeCl2
data_[Ni3Ge3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3826] _cell_length_b [3.3826] _cell_length_c [25.0145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NiGeCl2] _chemical_formula_sum '[Ni3 Ge3 Cl6]' _cell_volume [247.8767] _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 [ Ni Ni0 3 0.0000 0.0000 0.0000 1 Ge Ge1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.9155 1 ]
ALEX_PBE
agm001084600
Ba4Li2F
data_[Ba8Li4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4780] _cell_length_b [5.4780] _cell_length_c [20.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba4Li2F] _chemical_formula_sum '[Ba8 Li4 F2]' _cell_volume [607.3576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1851 1 Ba Ba1 4 0.0000 0.5000 0.0000 1 Li Li2 4 0.0000 0.0000 0.3709 1 F F3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1187122
Sr3Mo
data_[Sr12Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4780] _cell_length_b [8.4780] _cell_length_c [8.4780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr3Mo] _chemical_formula_sum '[Sr12 Mo4]' _cell_volume [609.3589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003329103
Ac3Pu2Pb3
data_[Ac6Pu4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5264] _cell_length_b [5.2634] _cell_length_c [22.8010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac3Pu2Pb3] _chemical_formula_sum '[Ac6 Pu4 Pb6]' _cell_volume [543.2166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.1262 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.0000 0.0000 0.2473 1 Pb Pb3 4 0.0000 0.5000 0.3568 1 Pb Pb4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004902017
NaPm2IrO8
data_[Na1Pm2Ir1O8] 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 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2680] _cell_length_b [5.2075] _cell_length_c [7.1708] _cell_angle_alpha [90.2990] _cell_angle_beta [104.7506] _cell_angle_gamma [90.0881] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaPm2IrO8] _chemical_formula_sum '[Na1 Pm2 Ir1 O8]' _cell_volume [154.1206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Pm Pm1 2 0.3801 0.4901 0.2154 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 O O3 2 0.1681 0.5320 0.4979 1 O O4 2 0.1794 0.6902 0.9067 1 O O5 2 0.2222 0.2227 0.8751 1 O O6 2 0.3380 0.0171 0.2406 1 ]
ALEX_PBE
agm004352087
Y2RuSe
data_[Y8Ru4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9277] _cell_length_b [6.9277] _cell_length_c [6.9277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2RuSe] _chemical_formula_sum '[Y8 Ru4 Se4]' _cell_volume [332.4773] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-136666
AlCl2
data_[Al1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2926] _cell_length_b [3.3961] _cell_length_c [6.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AlCl2] _chemical_formula_sum '[Al1 Cl2]' _cell_volume [74.8472] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.5000 0.0000 1 Cl Cl1 2 0.0000 0.0000 0.2434 1 ]
ALEX_PBE
agm005162754
Pm2FeWN5
data_[Pm8Fe4W4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.2346] _cell_length_b [14.0040] _cell_length_c [10.0226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm2FeWN5] _chemical_formula_sum '[Pm8 Fe4 W4 N20]' _cell_volume [454.0027] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3749 0.8201 1 Pm Pm1 4 0.0000 0.3817 0.1945 1 Fe Fe2 4 0.0000 0.0531 0.9494 1 W W3 4 0.0000 0.2962 0.5198 1 N N4 4 0.0000 0.0031 0.7834 1 N N5 4 0.0000 0.1641 0.5051 1 N N6 4 0.0000 0.1806 0.8778 1 N N7 4 0.0000 0.1973 0.1547 1 N N8 4 0.0000 0.4688 0.5192 1 ]
ALEX_PBE
agm001521308
TaAl2RhBr
data_[Ta1Al2Rh1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2796] _cell_length_b [5.2796] _cell_length_c [4.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaAl2RhBr] _chemical_formula_sum '[Ta1 Al2 Rh1 Br1]' _cell_volume [130.4568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003492868
Ce6Ir2Pt
data_[Ce12Ir4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5006] _cell_length_b [7.3083] _cell_length_c [11.6109] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6588] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce6Ir2Pt] _chemical_formula_sum '[Ce12 Ir4 Pt2]' _cell_volume [469.5273] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0921 0.0557 0.2645 1 Ce Ce1 4 0.2284 0.6501 0.0585 1 Ce Ce2 4 0.4239 0.1930 0.0739 1 Ir Ir3 4 0.3325 0.1209 0.7780 1 Pt Pt4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005707634
U3(GePt)4
data_[U6Ge8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6021] _cell_length_b [4.4531] _cell_length_c [26.7390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [U3(GePt)4] _chemical_formula_sum '[U6 Ge8 Pt8]' _cell_volume [428.9073] _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 [ U U0 4 0.0000 0.5000 0.1404 1 U U1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.2591 1 Ge Ge3 4 0.0000 0.5000 0.4050 1 Pt Pt4 4 0.0000 0.0000 0.4496 1 Pt Pt5 4 0.0000 0.5000 0.3115 1 ]
ALEX_PBE
agm004640597
Rb3Sr2NpS6
data_[Rb6Sr4Np2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4107] _cell_length_b [12.8222] _cell_length_c [8.0444] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Sr2NpS6] _chemical_formula_sum '[Rb6 Sr4 Np2 S12]' _cell_volume [727.0578] _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 0.0000 0.1713 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Sr Sr2 4 0.0000 0.3336 0.0000 1 Np Np3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2141 0.1488 0.1957 1 S S5 4 0.2302 0.0000 0.8041 1 ]
ALEX_PBE
agm002846795
Li2HgPd
data_[Li8Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9249] _cell_length_b [3.9249] _cell_length_c [18.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2HgPd] _chemical_formula_sum '[Li8 Hg4 Pd4]' _cell_volume [284.1255] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2323 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002667905
TaCu2Tc
data_[Ta4Cu8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0087] _cell_length_b [6.0087] _cell_length_c [6.0087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaCu2Tc] _chemical_formula_sum '[Ta4 Cu8 Tc4]' _cell_volume [216.9402] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002465694
InMoF3
data_[In1Mo1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4730] _cell_length_b [4.4730] _cell_length_c [4.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InMoF3] _chemical_formula_sum '[In1 Mo1 F3]' _cell_volume [89.4942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001292855
PuTiMnGa
data_[Pu4Ti4Mn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4357] _cell_length_b [6.4357] _cell_length_c [6.4357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuTiMnGa] _chemical_formula_sum '[Pu4 Ti4 Mn4 Ga4]' _cell_volume [266.5608] _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 Ti Ti1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003726601
K3AgSn
data_[K12Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5407] _cell_length_b [10.4727] _cell_length_c [8.3244] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3AgSn] _chemical_formula_sum '[K12 Ag4 Sn4]' _cell_volume [848.9360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2064 0.1963 0.7348 1 K K1 4 0.0587 0.5000 0.3283 1 Ag Ag2 4 0.2132 0.0000 0.0955 1 Sn Sn3 4 0.0646 0.0000 0.2467 1 ]
ALEX_PBE
agm004251315
Sc2FeTc
data_[Sc2Fe1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9358] _cell_length_b [2.9358] _cell_length_c [8.1892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2FeTc] _chemical_formula_sum '[Sc2 Fe1 Tc1]' _cell_volume [70.5803] _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 0.9405 1 Sc Sc1 1 0.5000 0.5000 0.2996 1 Fe Fe2 1 0.5000 0.5000 0.7143 1 Tc Tc3 1 0.0000 0.0000 0.5457 1 ]
ALEX_PBE
agm004769459
Rb2NpCoSe4
data_[Rb16Np8Co8Se32] 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 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.2994] _cell_length_b [14.6575] _cell_length_c [25.5471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2NpCoSe4] _chemical_formula_sum '[Rb16 Np8 Co8 Se32]' _cell_volume [2358.8668] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 16 0.0000 0.0000 0.1802 1 Np Np1 8 0.0000 0.0000 0.0000 1 Co Co2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0359 0.1475 0.6981 1 ]
JARVIS-DFT
JVASP-115365
SrPS3
data_[Sr1P1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6985] _cell_length_b [4.6985] _cell_length_c [4.6985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrPS3] _chemical_formula_sum '[Sr1 P1 S3]' _cell_volume [103.7219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.5000 0.5000 1 ]
MP
mp-1246543
MgInMoS4
data_[Mg4In4Mo4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5517] _cell_length_b [7.5782] _cell_length_c [10.7290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [MgInMoS4] _chemical_formula_sum '[Mg4 In4 Mo4 S16]' _cell_volume [614.0012] _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 0.2500 0.6244 1 In In1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 S S3 8 0.0000 0.0271 0.2465 1 S S4 8 0.2403 0.2500 0.0157 1 ]
ALEX_PBE
agm005881839
La4Pr2Th
data_[La32Pr16Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.1074] _cell_length_b [10.1074] _cell_length_c [20.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [La4Pr2Th] _chemical_formula_sum '[La32 Pr16 Th8]' _cell_volume [2087.3242] _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 [ La La0 16 0.2023 0.2977 0.2500 1 La La1 8 0.0000 0.0000 0.2537 1 La La2 8 0.0000 0.2500 0.6250 1 Pr Pr3 16 0.0000 0.2254 0.4132 1 Th Th4 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm004523930
Ba2Cd4InSn3
data_[Ba2Cd4In1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9129] _cell_length_b [4.9129] _cell_length_c [12.3702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Cd4InSn3] _chemical_formula_sum '[Ba2 Cd4 In1 Sn3]' _cell_volume [298.5705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2460 1 Cd Cd1 2 0.0000 0.5000 0.6354 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 In In4 1 0.0000 0.0000 0.5000 1 Sn Sn5 2 0.0000 0.5000 0.8651 1 Sn Sn6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004394378
AlTl2Ir
data_[Al2Tl4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6445] _cell_length_b [8.2746] _cell_length_c [3.4997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlTl2Ir] _chemical_formula_sum '[Al2 Tl4 Ir2]' _cell_volume [163.4582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
OQMD
437966
Er2InGa
data_[Er8In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2768] _cell_length_b [7.2768] _cell_length_c [7.2768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2InGa] _chemical_formula_sum '[Er8 In4 Ga4]' _cell_volume [385.3134] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004491456
Rb3Zn2Cl2F5
data_[Rb6Zn4Cl4F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4090] _cell_length_b [4.4090] _cell_length_c [23.7284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb3Zn2Cl2F5] _chemical_formula_sum '[Rb6 Zn4 Cl4 F10]' _cell_volume [461.2672] _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 0.0000 0.0000 0.1669 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.0000 0.4147 1 Cl Cl3 4 0.0000 0.0000 0.3148 1 F F4 8 0.0000 0.5000 0.0833 1 F F5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004390061
Ta2TcTe
data_[Ta2Tc1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.2687] _cell_length_b [4.0898] _cell_length_c [5.6152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ta2TcTe] _chemical_formula_sum '[Ta2 Tc1 Te1]' _cell_volume [75.0664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0228 1 Ta Ta1 1 0.5000 0.5000 0.2601 1 Tc Tc2 1 0.0000 0.0000 0.4646 1 Te Te3 1 0.5000 0.5000 0.7525 1 ]
ALEX_PBE
agm005823450
Nd2Dy3Al
data_[Nd4Dy6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8308] _cell_length_b [15.0998] _cell_length_c [4.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd2Dy3Al] _chemical_formula_sum '[Nd4 Dy6 Al2]' _cell_volume [356.5680] _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 0.3409 0.0000 1 Dy Dy1 4 0.0000 0.1612 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Al Al3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005069394
NaNpPbO6
data_[Na2Np2Pb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6362] _cell_length_b [5.6362] _cell_length_c [10.3077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaNpPbO6] _chemical_formula_sum '[Na2 Np2 Pb2 O12]' _cell_volume [283.5707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Np Np1 2 0.3333 0.6667 0.7500 1 Pb Pb2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0234 0.3747 0.6396 1 ]
ALEX_PBE
agm004798440
ZrBe(AlCu2)2
data_[Zr3Be3Al6Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0770] _cell_length_b [4.0770] _cell_length_c [22.8876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrBe(AlCu2)2] _chemical_formula_sum '[Zr3 Be3 Al6 Cu12]' _cell_volume [329.4725] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.0000 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Al Al2 6 0.0000 0.0000 0.2459 1 Cu Cu3 6 0.0000 0.0000 0.1334 1 Cu Cu4 6 0.0000 0.0000 0.3999 1 ]
ALEX_PBE
agm005803628
TlZnGa2
data_[Tl4Zn4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.4891] _cell_length_b [4.1883] _cell_length_c [6.6669] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlZnGa2] _chemical_formula_sum '[Tl4 Zn4 Ga8]' _cell_volume [346.9681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3440 0.0000 0.8158 1 Tl Tl1 2 0.4619 0.0000 0.2728 1 Zn Zn2 2 0.0004 0.0000 0.6144 1 Zn Zn3 2 0.1680 0.0000 0.3774 1 Ga Ga4 2 0.0783 0.0000 0.9904 1 Ga Ga5 2 0.1299 0.5000 0.6945 1 Ga Ga6 2 0.2209 0.5000 0.0863 1 Ga Ga7 2 0.3006 0.5000 0.4659 1 ]
ALEX_PBE
agm001072068
Rb4CdO2
data_[Rb8Cd2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1710] _cell_length_b [6.1710] _cell_length_c [15.6580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb4CdO2] _chemical_formula_sum '[Rb8 Cd2 O4]' _cell_volume [596.2700] _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 0.0000 0.0000 0.2337 1 Rb Rb1 4 0.0000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.3881 1 ]
ALEX_PBE
agm004524799
Cs2NaCd4Au3
data_[Cs2Na1Cd4Au3] 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 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.0347] _cell_length_b [5.0347] _cell_length_c [12.0222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Cs2NaCd4Au3] _chemical_formula_sum '[Cs2 Na1 Cd4 Au3]' _cell_volume [304.7454] _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 0.7572 1 Na Na1 1 0.5000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.3590 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 Cd Cd4 1 0.5000 0.5000 0.0000 1 Au Au5 2 0.0000 0.5000 0.1208 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002097231
MgAlGaGe
data_[Mg1Al1Ga1Ge1] 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 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0526] _cell_length_b [4.2546] _cell_length_c [4.2644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgAlGaGe] _chemical_formula_sum '[Mg1 Al1 Ga1 Ge1]' _cell_volume [73.5287] _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 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Ge Ge3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004744741
SrLa(NiSb)2
data_[Sr1La1Ni2Sb2] 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 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3898] _cell_length_b [4.3898] _cell_length_c [8.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrLa(NiSb)2] _chemical_formula_sum '[Sr1 La1 Ni2 Sb2]' _cell_volume [149.2408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7285 1 Sb Sb3 2 0.3333 0.6667 0.2554 1 ]
ALEX_PBE
agm004465239
LiC
data_[Li6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.5570] _cell_length_b [13.9045] _cell_length_c [3.3912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiC] _chemical_formula_sum '[Li6 C6]' _cell_volume [120.5673] _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 [ Li Li0 4 0.0000 0.3486 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.2337 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005119178
Th2SbAu
data_[Th6Sb3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1342] _cell_length_b [4.1342] _cell_length_c [24.5577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Th2SbAu] _chemical_formula_sum '[Th6 Sb3 Au3]' _cell_volume [363.4979] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 3 0.0000 0.0000 0.0849 1 Th Th1 3 0.0000 0.0000 0.2489 1 Sb Sb2 3 0.0000 0.0000 0.6674 1 Au Au3 3 0.0000 0.0000 0.4988 1 ]
ALEX_PBE
agm001344931
BaSrCuSb
data_[Ba4Sr4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0883] _cell_length_b [8.0883] _cell_length_c [8.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSrCuSb] _chemical_formula_sum '[Ba4 Sr4 Cu4 Sb4]' _cell_volume [529.1342] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003883188
TlAg2Pt
data_[Tl2Ag4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6105] _cell_length_b [8.2901] _cell_length_c [3.0384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlAg2Pt] _chemical_formula_sum '[Tl2 Ag4 Pt2]' _cell_volume [141.3204] _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 [ Tl Tl0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-684842
Al2Os
data_[Al2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.8850] _cell_length_b [3.8138] _cell_length_c [4.5342] _cell_angle_alpha [110.6148] _cell_angle_beta [108.2273] _cell_angle_gamma [96.2113] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Al2Os] _chemical_formula_sum '[Al2 Os1]' _cell_volume [42.9931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5297 0.1153 0.5094 1 Al Al1 1 0.7729 0.4837 0.1695 1 Os Os2 1 0.1454 0.8485 0.8245 1 ]
ALEX_PBE
agm001481038
AlCuRe2N
data_[Al1Cu1Re2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0061] _cell_length_b [4.0061] _cell_length_c [4.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCuRe2N] _chemical_formula_sum '[Al1 Cu1 Re2 N1]' _cell_volume [65.0901] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001320137
YScHgBi
data_[Y4Sc4Hg4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4442] _cell_length_b [7.4442] _cell_length_c [7.4442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YScHgBi] _chemical_formula_sum '[Y4 Sc4 Hg4 Bi4]' _cell_volume [412.5359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002750669
YTl2Re
data_[Y4Tl8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0335] _cell_length_b [7.0335] _cell_length_c [7.0335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YTl2Re] _chemical_formula_sum '[Y4 Tl8 Re4]' _cell_volume [347.9499] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Re Re2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002882292
NiSeS2
data_[Ni4Se4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1010] _cell_length_b [6.1010] _cell_length_c [7.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NiSeS2] _chemical_formula_sum '[Ni4 Se4 S8]' _cell_volume [275.8939] _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 [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Se Se1 4 0.0000 0.0000 0.0000 1 S S2 8 0.1950 0.7500 0.6250 1 ]
ALEX_PBE
agm005066239
PaTlPbO5
data_[Pa4Tl4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6645] _cell_length_b [10.4382] _cell_length_c [8.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PaTlPbO5] _chemical_formula_sum '[Pa4 Tl4 Pb4 O20]' _cell_volume [596.6930] _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 [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3075 0.2500 1 Pb Pb2 4 0.0000 0.2989 0.7500 1 O O3 8 0.1185 0.2004 0.0980 1 O O4 8 0.2185 0.4374 0.4277 1 O O5 4 0.0000 0.0761 0.7500 1 ]
ALEX_PBE
agm004124222
Al2CrOs
data_[Al4Cr2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9482] _cell_length_b [4.5412] _cell_length_c [8.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2CrOs] _chemical_formula_sum '[Al4 Cr2 Os2]' _cell_volume [110.7821] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2465 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003464605
Nd4SmPd2
data_[Nd12Sm3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0868] _cell_length_b [4.0868] _cell_length_c [46.6392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4SmPd2] _chemical_formula_sum '[Nd12 Sm3 Pd6]' _cell_volume [674.5967] _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 6 0.0000 0.0000 0.1048 1 Nd Nd1 6 0.0000 0.0000 0.3013 1 Sm Sm2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.4016 1 ]
ALEX_PBE
agm003509612
La2PrDy7
data_[La4Pr2Dy14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6114] _cell_length_b [29.1600] _cell_length_c [3.5177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2PrDy7] _chemical_formula_sum '[La4 Pr2 Dy14]' _cell_volume [678.1775] _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 0.2943 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Dy Dy2 8 0.2464 0.9015 0.5000 1 Dy Dy3 4 0.0000 0.1849 0.0000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004522376
Th2AlSi4Ir3
data_[Th2Al1Si4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1785] _cell_length_b [4.1785] _cell_length_c [10.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2AlSi4Ir3] _chemical_formula_sum '[Th2 Al1 Si4 Ir3]' _cell_volume [177.8596] _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 [ Th Th0 2 0.0000 0.5000 0.2563 1 Al Al1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8590 1 Si Si3 1 0.0000 0.0000 0.5000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Ir Ir5 2 0.0000 0.5000 0.6228 1 Ir Ir6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005615767
Tb3(WN3)2
data_[Tb6W4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9660] _cell_length_b [3.9660] _cell_length_c [18.8206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb3(WN3)2] _chemical_formula_sum '[Tb6 W4 N12]' _cell_volume [296.0258] _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 0.1805 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.4040 1 N N3 8 0.0000 0.5000 0.0856 1 N N4 4 0.0000 0.0000 0.3000 1 ]
ALEX_PBE
agm003519353
Ho(NbGa4)2
data_[Ho2Nb4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1877] _cell_length_b [11.9465] _cell_length_c [5.2741] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho(NbGa4)2] _chemical_formula_sum '[Ho2 Nb4 Ga16]' _cell_volume [429.5592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.2881 0.0000 1 Ga Ga2 8 0.2132 0.1050 0.1355 1 Ga Ga3 4 0.0000 0.2606 0.5000 1 Ga Ga4 4 0.0769 0.5000 0.2631 1 ]
ALEX_PBE
agm004952618
PmTmTl2O6
data_[Pm3Tm3Tl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8525] _cell_length_b [5.8525] _cell_length_c [15.4450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [PmTmTl2O6] _chemical_formula_sum '[Pm3 Tm3 Tl6 O18]' _cell_volume [458.1392] _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 0.1936 1 Tm Tm1 3 0.0000 0.0000 0.6877 1 Tl Tl2 3 0.0000 0.0000 0.4704 1 Tl Tl3 3 0.0000 0.0000 0.9742 1 O O4 9 0.0063 0.7162 0.5869 1 O O5 9 0.0367 0.3610 0.7506 1 ]
ALEX_PBE
agm002985475
K2Hf2Sn
data_[K4Hf4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3281] _cell_length_b [7.3281] _cell_length_c [6.4908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2Hf2Sn] _chemical_formula_sum '[K4 Hf4 Sn2]' _cell_volume [348.5627] _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 0.1882 0.6882 0.5000 1 Hf Hf1 4 0.1346 0.3654 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005005555
KBeGeAs2
data_[K4Be4Ge4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.1977] _cell_length_b [14.8228] _cell_length_c [6.3821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [KBeGeAs2] _chemical_formula_sum '[K4 Be4 Ge4 As8]' _cell_volume [491.7012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2500 0.7636 1 Be Be1 4 0.2500 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 As As3 8 0.0000 0.1012 0.3110 1 ]
ALEX_PBE
agm003362388
Y2Tm5Bi4
data_[Y4Tm10Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [25.1253] _cell_length_b [3.4905] _cell_length_c [8.0424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2Tm5Bi4] _chemical_formula_sum '[Y4 Tm10 Bi8]' _cell_volume [705.2543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2327 0.5000 0.8157 1 Tm Tm1 4 0.1392 0.0000 0.0515 1 Tm Tm2 4 0.1680 0.0000 0.4838 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 Bi Bi4 4 0.0488 0.0000 0.3060 1 Bi Bi5 4 0.0984 0.5000 0.7389 1 ]
ALEX_PBE
agm006056432
TbTm5Rh4
data_[Tb1Tm5Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3807] _cell_length_b [3.3807] _cell_length_c [19.0133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbTm5Rh4] _chemical_formula_sum '[Tb1 Tm5 Rh4]' _cell_volume [217.2999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.5000 0.5000 0.1461 1 Tm Tm2 2 0.5000 0.5000 0.3215 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.0000 0.2304 1 Rh Rh5 2 0.0000 0.0000 0.4106 1 ]
ALEX_PBE
agm005953037
Cd(AsRh2)2
data_[Cd4As8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.4398] _cell_length_b [4.0264] _cell_length_c [5.9515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd(AsRh2)2] _chemical_formula_sum '[Cd4 As8 Rh16]' _cell_volume [441.8714] _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 0.1265 0.2500 0.4919 1 As As1 4 0.0405 0.7500 0.7712 1 As As2 4 0.2118 0.2500 0.0274 1 Rh Rh3 4 0.0308 0.7500 0.3469 1 Rh Rh4 4 0.0788 0.2500 0.0067 1 Rh Rh5 4 0.1793 0.7500 0.7805 1 Rh Rh6 4 0.1949 0.7500 0.2555 1 ]
ALEX_SCAN
agm004295494
BeZn2Pb
data_[Be1Zn2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0654] _cell_length_b [3.3148] _cell_length_c [6.8007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeZn2Pb] _chemical_formula_sum '[Be1 Zn2 Pb1]' _cell_volume [69.1040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.4237 1 Zn Zn1 1 0.0000 0.0000 0.2794 1 Zn Zn2 1 0.5000 0.5000 0.0639 1 Pb Pb3 1 0.0000 0.0000 0.7330 1 ]
ALEX_SCAN
agm004035557
CrCu2Ru
data_[Cr2Cu4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4463] _cell_length_b [3.4463] _cell_length_c [8.0410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CrCu2Ru] _chemical_formula_sum '[Cr2 Cu4 Ru2]' _cell_volume [95.5012] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005748193
MgNpCl6
data_[Mg2Np2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4289] _cell_length_b [12.6196] _cell_length_c [6.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4048] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgNpCl6] _chemical_formula_sum '[Mg2 Np2 Cl12]' _cell_volume [497.4845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.5000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2391 0.3625 0.7397 1 Cl Cl3 4 0.2499 0.5000 0.2507 1 ]
OQMD
1611108
NdLuCu2(TeO)2
data_[Nd1Lu1Cu2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0136] _cell_length_b [4.0136] _cell_length_c [9.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NdLuCu2(TeO)2] _chemical_formula_sum '[Nd1 Lu1 Cu2 Te2 O2]' _cell_volume [151.1896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.8774 1 Lu Lu1 1 0.0000 0.0000 0.1097 1 Cu Cu2 2 0.0000 0.5000 0.4987 1 Te Te3 1 0.0000 0.0000 0.6843 1 Te Te4 1 0.5000 0.5000 0.3139 1 O O5 2 0.0000 0.5000 0.0087 1 ]
ALEX_PBE
agm005702683
Ac3(MgPb)4
data_[Ac6Mg8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8602] _cell_length_b [8.6340] _cell_length_c [16.2044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac3(MgPb)4] _chemical_formula_sum '[Ac6 Mg8 Pb8]' _cell_volume [679.9922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1168 1 Ac Ac1 2 0.0000 0.5000 0.0000 1 Mg Mg2 8 0.0000 0.1901 0.3254 1 Pb Pb3 4 0.0000 0.2882 0.5000 1 Pb Pb4 4 0.0000 0.5000 0.2232 1 ]
ALEX_PBE
agm004786206
Ag2SnBS4
data_[Ag4Sn2B2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6612] _cell_length_b [5.6612] _cell_length_c [10.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Ag2SnBS4] _chemical_formula_sum '[Ag4 Sn2 B2 S8]' _cell_volume [345.5366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.7500 1 Sn Sn2 2 0.0000 0.5000 0.2500 1 B B3 2 0.0000 0.0000 0.5000 1 S S4 8 0.1923 0.7901 0.6010 1 ]
ALEX_PBE
agm001663463
RbLiSiAg2
data_[Rb1Li1Si1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9953] _cell_length_b [4.9953] _cell_length_c [5.1491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLiSiAg2] _chemical_formula_sum '[Rb1 Li1 Si1 Ag2]' _cell_volume [128.4881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001660949
Cs2RbTlH
data_[Cs2Rb1Tl1H1] 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 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2369] _cell_length_b [6.2369] _cell_length_c [5.9773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2RbTlH] _chemical_formula_sum '[Cs2 Rb1 Tl1 H1]' _cell_volume [232.5075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Rb Rb1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005550440
Ca2Pm15Nd2
data_[Ca6Pm45Nd6] 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 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.6815] _cell_length_b [11.6815] _cell_length_c [17.7068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Pm15Nd2] _chemical_formula_sum '[Ca6 Pm45 Nd6]' _cell_volume [2092.5330] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.3324 1 Pm Pm1 18 0.0000 0.2979 0.0000 1 Pm Pm2 18 0.0081 0.5041 0.1403 1 Pm Pm3 9 0.0000 0.5000 0.5000 1 Nd Nd4 6 0.0000 0.0000 0.0928 1 ]
OQMD
841618
RbSrMg
data_[Rb4Sr4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7991] _cell_length_b [8.7991] _cell_length_c [8.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbSrMg] _chemical_formula_sum '[Rb4 Sr4 Mg4]' _cell_volume [681.2620] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1019805
KB(S2O7)2
data_[K8B8S32O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.7834] _cell_length_b [15.1069] _cell_length_c [14.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [KB(S2O7)2] _chemical_formula_sum '[K8 B8 S32 O112]' _cell_volume [2503.5693] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2966 0.0151 0.7490 1 K K1 4 0.3815 0.4697 0.3279 1 B B2 4 0.0590 0.2642 0.0553 1 B B3 4 0.1038 0.2832 0.5438 1 S S4 4 0.0245 0.0951 0.0973 1 S S5 4 0.0804 0.3414 0.3655 1 S S6 4 0.1130 0.1573 0.4067 1 S S7 4 0.1682 0.1435 0.9517 1 S S8 4 0.1867 0.4111 0.0711 1 S S9 4 0.2225 0.2975 0.7088 1 S S10 4 0.4486 0.0808 0.5116 1 S S11 4 0.4761 0.2162 0.1975 1 O O12 4 0.0145 0.2471 0.6021 1 O O13 4 0.0219 0.0989 0.4256 1 O O14 4 0.0314 0.1948 0.1244 1 O O15 4 0.0417 0.0435 0.1821 1 O O16 4 0.0505 0.2370 0.3417 1 O O17 4 0.0534 0.3459 0.4718 1 O O18 4 0.0603 0.4593 0.0755 1 O O19 4 0.0864 0.2223 0.9638 1 O O20 4 0.0996 0.3113 0.7553 1 O O21 4 0.1248 0.0930 0.8708 1 O O22 4 0.1465 0.0836 0.0481 1 O O23 4 0.1556 0.3150 0.1004 1 O O24 4 0.1590 0.2083 0.4967 1 O O25 4 0.1919 0.3294 0.6048 1 O O26 4 0.1986 0.3564 0.3546 1 O O27 4 0.2079 0.1269 0.3584 1 O O28 4 0.2202 0.4152 0.9760 1 O O29 4 0.2503 0.2051 0.7118 1 O O30 4 0.2532 0.4505 0.1483 1 O O31 4 0.2853 0.1673 0.9626 1 O O32 4 0.2955 0.3610 0.7561 1 O O33 4 0.3541 0.0439 0.5557 1 O O34 4 0.4152 0.1348 0.1849 1 O O35 4 0.4308 0.2875 0.2491 1 O O36 4 0.4323 0.4229 0.5285 1 O O37 4 0.4569 0.1809 0.5371 1 O O38 4 0.4624 0.0661 0.4131 1 O O39 4 0.4949 0.1124 0.8086 1 ]
ALEX_PBE
agm003567129
Zr5Zn3Cd
data_[Zr10Zn6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.4062] _cell_length_b [8.4062] _cell_length_c [5.8667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5Zn3Cd] _chemical_formula_sum '[Zr10 Zn6 Cd2]' _cell_volume [359.0294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.3245 0.7500 1 Zr Zr1 4 0.3333 0.6667 0.5000 1 Zn Zn2 6 0.0000 0.3457 0.2500 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 ]
OQMD
532595
RbGdTa2
data_[Rb4Gd4Ta8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Gd 1.2000 1.8000 1.0750 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3751] _cell_length_b [7.3751] _cell_length_c [7.3751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbGdTa2] _chemical_formula_sum '[Rb4 Gd4 Ta8]' _cell_volume [401.1521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Ta Ta2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001288333
LiNdMgGe
data_[Li4Nd4Mg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0186] _cell_length_b [7.0186] _cell_length_c [7.0186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNdMgGe] _chemical_formula_sum '[Li4 Nd4 Mg4 Ge4]' _cell_volume [345.7461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005742766
PrHo3Th
data_[Pr4Ho12Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3247] _cell_length_b [11.2916] _cell_length_c [11.0145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrHo3Th] _chemical_formula_sum '[Pr4 Ho12 Th4]' _cell_volume [662.2397] _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 0.1524 0.0000 1 Ho Ho1 8 0.0000 0.1513 0.3077 1 Ho Ho2 4 0.0000 0.5000 0.1764 1 Th Th3 4 0.0000 0.3650 0.5000 1 ]
ALEX_SCAN
agm005427886
CrP2
data_[Cr4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9756] _cell_length_b [11.0886] _cell_length_c [4.2204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CrP2] _chemical_formula_sum '[Cr4 P8]' _cell_volume [139.2517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.1041 0.2500 1 P P1 4 0.0000 0.2267 0.7500 1 P P2 4 0.0000 0.4360 0.2500 1 ]
ALEX_PBE
agm003988256
RePbSe2
data_[Re2Pb2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3881] _cell_length_b [5.5593] _cell_length_c [10.3137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RePbSe2] _chemical_formula_sum '[Re2 Pb2 Se4]' _cell_volume [194.2652] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.0000 1 Pb Pb1 2 0.0000 0.5000 0.5000 1 Se Se2 4 0.0000 0.0000 0.3245 1 ]
ALEX_PBE
agm001621832
BiHPtRh2
data_[Bi1H1Pt1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2137] _cell_length_b [4.2137] _cell_length_c [3.9701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiHPtRh2] _chemical_formula_sum '[Bi1 H1 Pt1 Rh2]' _cell_volume [70.4903] _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 [ Bi Bi0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1741249
In2GeSe4
data_[In4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.1775] _cell_length_b [6.1775] _cell_length_c [11.6067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [In2GeSe4] _chemical_formula_sum '[In4 Ge2 Se8]' _cell_volume [442.9307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2289 0.2541 0.3630 1 ]
ALEX_PBE
agm004129175
ScSi2Pb
data_[Sc2Si4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2828] _cell_length_b [4.2828] _cell_length_c [8.7210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScSi2Pb] _chemical_formula_sum '[Sc2 Si4 Pb2]' _cell_volume [159.9645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001430255
TiNiGeBr2
data_[Ti1Ni1Ge1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4331] _cell_length_b [5.4331] _cell_length_c [4.4663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNiGeBr2] _chemical_formula_sum '[Ti1 Ni1 Ge1 Br2]' _cell_volume [131.8372] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005696028
SrCd11Au
data_[Sr2Cd22Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9202] _cell_length_b [14.3614] _cell_length_c [7.7063] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1961] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrCd11Au] _chemical_formula_sum '[Sr2 Cd22 Au2]' _cell_volume [606.6558] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.1139 0.3930 0.2178 1 Cd Cd2 8 0.1711 0.1749 0.3567 1 Cd Cd3 4 0.2500 0.2500 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001616725
Y2MoPbC
data_[Y2Mo1Pb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0157] _cell_length_b [5.0157] _cell_length_c [4.1465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2MoPbC] _chemical_formula_sum '[Y2 Mo1 Pb1 C1]' _cell_volume [104.3145] _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 2 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003271583
AlPt5
data_[Al2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3711] _cell_length_b [2.7507] _cell_length_c [6.5079] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlPt5] _chemical_formula_sum '[Al2 Pt10]' _cell_volume [177.2864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0063 0.0000 0.0127 1 Pt Pt1 2 0.0475 0.0000 0.5926 1 Pt Pt2 2 0.1692 0.5000 0.3348 1 Pt Pt3 2 0.2060 0.5000 0.9364 1 Pt Pt4 2 0.3488 0.0000 0.7023 1 Pt Pt5 2 0.3888 0.0000 0.2546 1 ]
OQMD
1090964
NaBePO
data_[Na2Be2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.7007] _cell_length_b [7.3742] _cell_length_c [5.0516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [NaBePO] _chemical_formula_sum '[Na2 Be2 P2 O2]' _cell_volume [100.6040] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.3387 0.0019 1 Be Be1 2 0.0000 0.2599 0.4989 1 P P2 2 0.0000 0.0105 0.7690 1 O O3 2 0.5000 0.3584 0.4842 1 ]