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alldb_clean

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8.78k
ALEX_PBE
agm004692032
K3DyTm3Se8
data_[K9Dy3Tm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2131] _cell_length_b [8.2131] _cell_length_c [23.5579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3DyTm3Se8] _chemical_formula_sum '[K9 Dy3 Tm9 Se24]' _cell_volume [1376.1988] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1 Dy Dy1 3 0.0000 0.0000 0.5000 1 Tm Tm2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0042 0.5021 0.7661 1 Se Se4 6 0.0000 0.0000 0.2342 1 ]
ALEX_SCAN
agm002206089
Th6Ga2Co
data_[Th6Ga2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4743] _cell_length_b [8.4743] _cell_length_c [3.6425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Th6Ga2Co] _chemical_formula_sum '[Th6 Ga2 Co1]' _cell_volume [226.5355] _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 3 0.0000 0.2458 0.0000 1 Th Th1 3 0.0000 0.5859 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.0000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001295184
TbCeTiAl
data_[Tb4Ce4Ti4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3102] _cell_length_b [7.3102] _cell_length_c [7.3102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCeTiAl] _chemical_formula_sum '[Tb4 Ce4 Ti4 Al4]' _cell_volume [390.6429] _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 0.2500 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003930681
Ba2AlAs
data_[Ba4Al2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3469] _cell_length_b [5.1149] _cell_length_c [12.3695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ba2AlAs] _chemical_formula_sum '[Ba4 Al2 As2]' _cell_volume [275.0176] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9861 1 Ba Ba1 2 0.5000 0.0000 0.2676 1 Al Al2 2 0.0000 0.0000 0.6870 1 As As3 2 0.5000 0.0000 0.5598 1 ]
OQMD
1282741
Na3Cr2Ag3F12
data_[Na24Cr16Ag24F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.7192] _cell_length_b [12.7192] _cell_length_c [12.7192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Na3Cr2Ag3F12] _chemical_formula_sum '[Na24 Cr16 Ag24 F96]' _cell_volume [2057.6796] _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 [ Na Na0 24 0.0000 0.2500 0.1250 1 Cr Cr1 16 0.0000 0.0000 0.0000 1 Ag Ag2 24 0.0000 0.2500 0.3750 1 F F3 96 0.0296 0.0755 0.6263 1 ]
OQMD
407337
Pa2BMo
data_[Pa8B4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7112] _cell_length_b [6.7112] _cell_length_c [6.7112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pa2BMo] _chemical_formula_sum '[Pa8 B4 Mo4]' _cell_volume [302.2741] _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 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002567013
CrP3Pb
data_[Cr1P3Pb1] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5779] _cell_length_b [4.5779] _cell_length_c [4.5779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrP3Pb] _chemical_formula_sum '[Cr1 P3 Pb1]' _cell_volume [95.9400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 P P1 3 0.0000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006102914
Ce4ZrAs5
data_[Ce8Zr2As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.2457] _cell_length_b [9.2457] _cell_length_c [5.8678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ce4ZrAs5] _chemical_formula_sum '[Ce8 Zr2 As10]' _cell_volume [501.5971] _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 8 0.0963 0.7000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 As As2 8 0.0976 0.7108 0.0000 1 As As3 2 0.0000 0.0000 0.5000 1 ]
OQMD
1530451
Lu5Mn2Zn
data_[Lu5Mn2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0350] _cell_length_b [5.0350] _cell_length_c [7.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu5Mn2Zn] _chemical_formula_sum '[Lu5 Mn2 Zn1]' _cell_volume [192.9123] _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 [ Lu Lu0 4 0.0000 0.5000 0.2787 1 Lu Lu1 1 0.5000 0.5000 0.0000 1 Mn Mn2 2 0.5000 0.5000 0.3578 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002858548
Os2RuN
data_[Os8Ru4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0147] _cell_length_b [5.0147] _cell_length_c [10.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Os2RuN] _chemical_formula_sum '[Os8 Ru4 N4]' _cell_volume [251.6862] _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 [ Os Os0 8 0.1727 0.2500 0.6250 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001329985
PrHoMnCd
data_[Pr4Ho4Mn4Cd4] 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 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4389] _cell_length_b [7.4389] _cell_length_c [7.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrHoMnCd] _chemical_formula_sum '[Pr4 Ho4 Mn4 Cd4]' _cell_volume [411.6472] _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 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002891406
SiNiPt2
data_[Si4Ni4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3582] _cell_length_b [5.3582] _cell_length_c [11.0718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiNiPt2] _chemical_formula_sum '[Si4 Ni4 Pt8]' _cell_volume [317.8800] _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 [ Si Si0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2359 0.2500 0.6250 1 ]
ALEX_PBE
agm004408507
SiNi2Se
data_[Si1Ni2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7270] _cell_length_b [2.9040] _cell_length_c [6.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SiNi2Se] _chemical_formula_sum '[Si1 Ni2 Se1]' _cell_volume [53.4379] _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 [ Si Si0 1 0.0000 0.5000 0.5000 1 Ni Ni1 2 0.5000 0.0000 0.3014 1 Se Se2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005971273
Na2Sr8Ac
data_[Na4Sr16Ac2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3305] _cell_length_b [6.5373] _cell_length_c [10.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0863] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Sr8Ac] _chemical_formula_sum '[Na4 Sr16 Ac2]' _cell_volume [1109.0482] _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 4 0.2272 0.5000 0.1490 1 Sr Sr1 4 0.0492 0.5000 0.2366 1 Sr Sr2 4 0.0978 0.0000 0.9559 1 Sr Sr3 4 0.1419 0.5000 0.6970 1 Sr Sr4 4 0.1808 0.0000 0.4244 1 Ac Ac5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005812430
Er4TcBi
data_[Er16Tc4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0374] _cell_length_b [4.2706] _cell_length_c [18.9386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Er4TcBi] _chemical_formula_sum '[Er16 Tc4 Bi4]' _cell_volume [650.0637] _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 0.0021 0.7500 0.9365 1 Er Er1 4 0.0682 0.2500 0.7940 1 Er Er2 4 0.1183 0.2500 0.3606 1 Er Er3 4 0.1465 0.2500 0.5446 1 Tc Tc4 4 0.2452 0.2500 0.9393 1 Bi Bi5 4 0.2418 0.2500 0.1935 1 ]
ALEX_PBE
agm003864987
Zr2MnIn
data_[Zr2Mn1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3262] _cell_length_b [3.3262] _cell_length_c [7.3673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zr2MnIn] _chemical_formula_sum '[Zr2 Mn1 In1]' _cell_volume [81.5092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.9653 1 Zr Zr1 1 0.5000 0.5000 0.2502 1 Mn Mn2 1 0.5000 0.5000 0.7523 1 In In3 1 0.0000 0.0000 0.5322 1 ]
ALEX_PBE
agm004732641
Sc3Al(TlTe2)4
data_[Sc9Al3Tl12Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5147] _cell_length_b [8.5147] _cell_length_c [24.1661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc3Al(TlTe2)4] _chemical_formula_sum '[Sc9 Al3 Tl12 Te24]' _cell_volume [1517.3122] _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 9 0.0000 0.5000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Tl Tl3 3 -0.0000 -0.0000 0.5000 1 Te Te4 18 0.0091 0.5046 0.7323 1 Te Te5 6 0.0000 0.0000 0.2651 1 ]
ALEX_PBE
agm004209361
Ca2ScCd
data_[Ca4Sc2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0124] _cell_length_b [5.3850] _cell_length_c [11.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2ScCd] _chemical_formula_sum '[Ca4 Sc2 Cd2]' _cell_volume [238.2097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2759 1 Sc Sc1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002305389
TaCoP
data_[Ta3Co3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.9932] _cell_length_b [5.9932] _cell_length_c [3.6129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TaCoP] _chemical_formula_sum '[Ta3 Co3 P3]' _cell_volume [112.3851] _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 [ Ta Ta0 3 0.0000 0.5923 0.5000 1 Co Co1 3 0.0000 0.2598 0.0000 1 P P2 2 0.3333 0.6667 0.0000 1 P P3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001842686
PuHfCo
data_[Pu2Hf2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2015] _cell_length_b [3.2015] _cell_length_c [11.5526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuHfCo] _chemical_formula_sum '[Pu2 Hf2 Co2]' _cell_volume [118.4128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0167 1 Hf Hf1 2 0.0000 0.0000 0.2964 1 Co Co2 2 0.0000 0.0000 0.6870 1 ]
ALEX_PBE
agm002882946
RuSBr2
data_[Ru4S4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9540] _cell_length_b [6.9540] _cell_length_c [7.7943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RuSBr2] _chemical_formula_sum '[Ru4 S4 Br8]' _cell_volume [376.9215] _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 [ Ru Ru0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.1986 0.2500 0.1250 1 ]
OQMD
519480
Np2GaTe
data_[Np8Ga4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2619] _cell_length_b [7.2619] _cell_length_c [7.2619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Np2GaTe] _chemical_formula_sum '[Np8 Ga4 Te4]' _cell_volume [382.9599] _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 [ Np Np0 8 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002529279
MnRuAu3
data_[Mn1Ru1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8068] _cell_length_b [4.8068] _cell_length_c [4.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnRuAu3] _chemical_formula_sum '[Mn1 Ru1 Au3]' _cell_volume [111.0611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003786981
AlMo3
data_[Al1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8206] _cell_length_b [2.8206] _cell_length_c [9.1890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AlMo3] _chemical_formula_sum '[Al1 Mo3]' _cell_volume [63.3129] _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 0.0000 1 Mo Mo1 2 0.6667 0.3333 0.2435 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002017963
IrSe2Br
data_[Ir4Se8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5521] _cell_length_b [6.6486] _cell_length_c [5.7252] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [IrSe2Br] _chemical_formula_sum '[Ir4 Se8 Br4]' _cell_volume [401.4101] _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 [ Ir Ir0 4 0.2502 0.2523 0.3564 1 Se Se1 2 0.0854 0.5000 0.5099 1 Se Se2 2 0.2354 0.5000 0.0374 1 Se Se3 2 0.3825 0.5000 0.5556 1 Se Se4 2 0.4065 0.0000 0.2130 1 Br Br5 2 0.0873 0.0000 0.1731 1 Br Br6 2 0.2417 0.0000 0.6944 1 ]
ALEX_SCAN
agm002923889
Y2H2Au
data_[Y4H4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5765] _cell_length_b [3.5765] _cell_length_c [12.2131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2H2Au] _chemical_formula_sum '[Y4 H4 Au2]' _cell_volume [156.2225] _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 0.0000 0.0000 0.3563 1 H H1 4 0.0000 0.5000 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
OQMD
502971
CsBiRu2
data_[Cs4Bi4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0180] _cell_length_b [7.0180] _cell_length_c [7.0180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsBiRu2] _chemical_formula_sum '[Cs4 Bi4 Ru8]' _cell_volume [345.6587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002413758
BaBe3As
data_[Ba1Be3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6927] _cell_length_b [4.6927] _cell_length_c [4.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaBe3As] _chemical_formula_sum '[Ba1 Be3 As1]' _cell_volume [103.3411] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Be Be1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003197917
LiP2
data_[Li4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2034] _cell_length_b [3.2552] _cell_length_c [5.4173] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiP2] _chemical_formula_sum '[Li4 P8]' _cell_volume [219.2297] _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 0.1648 0.0000 0.7150 1 P P1 4 0.0800 0.5000 0.9757 1 P P2 4 0.1623 0.0000 0.2412 1 ]
ALEX_PBE
agm003505295
Pr(MoN3)2
data_[Pr2Mo4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4531] _cell_length_b [3.9683] _cell_length_c [6.4597] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr(MoN3)2] _chemical_formula_sum '[Pr2 Mo4 N12]' _cell_volume [269.6877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.2318 0.0000 0.1437 1 N N2 4 0.0325 0.0000 0.1017 1 N N3 4 0.1416 0.5000 0.5859 1 N N4 4 0.1972 0.5000 0.0969 1 ]
OQMD
760070
ZnRe
data_[Zn6Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4979] _cell_length_b [8.1235] _cell_length_c [4.7277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [ZnRe] _chemical_formula_sum '[Zn6 Re6]' _cell_volume [172.7445] _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 [ Zn Zn0 2 0.0000 0.0856 0.5075 1 Zn Zn1 2 0.0000 0.2417 0.0020 1 Zn Zn2 2 0.5000 0.2505 0.3280 1 Re Re3 2 0.0000 0.4304 0.5097 1 Re Re4 2 0.5000 0.0838 0.8324 1 Re Re5 2 0.5000 0.4041 0.8203 1 ]
ALEX_PBE
agm005712509
Pm5(NdY)4
data_[Pm10Nd8Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.1354] _cell_length_b [13.1354] _cell_length_c [5.1276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pm5(NdY)4] _chemical_formula_sum '[Pm10 Nd8 Y8]' _cell_volume [884.7025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0393 0.1912 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Nd Nd2 8 0.0769 0.3836 0.0000 1 Y Y3 8 0.1539 0.7689 0.0000 1 ]
OQMD
447766
SrYbMo2
data_[Sr4Yb4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Yb 1.1000 1.7500 1.0840 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3871] _cell_length_b [7.3871] _cell_length_c [7.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrYbMo2] _chemical_formula_sum '[Sr4 Yb4 Mo8]' _cell_volume [403.1059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005924778
Sb2Pd2Pt
data_[Sb8Pd8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.9782] _cell_length_b [3.9782] _cell_length_c [25.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Sb2Pd2Pt] _chemical_formula_sum '[Sb8 Pd8 Pt4]' _cell_volume [399.9078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 8 0.0000 0.0000 0.1812 1 Pd Pd1 8 0.0000 0.0000 0.3343 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
OQMD
830957
YbSmPb
data_[Yb4Sm4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3929] _cell_length_b [7.3929] _cell_length_c [7.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbSmPb] _chemical_formula_sum '[Yb4 Sm4 Pb4]' _cell_volume [404.0518] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005926710
Ca5GaPd2
data_[Ca20Ga4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8212] _cell_length_b [7.8212] _cell_length_c [14.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ca5GaPd2] _chemical_formula_sum '[Ca20 Ga4 Pd8]' _cell_volume [876.4549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 16 0.1695 0.3305 0.6403 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.2500 1 Pd Pd3 8 0.1264 0.3736 0.0000 1 ]
ALEX_PBE
agm003324144
Nd7(GaAu)2
data_[Nd14Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.0747] _cell_length_b [11.2195] _cell_length_c [7.4457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd7(GaAu)2] _chemical_formula_sum '[Nd14 Ga4 Au4]' _cell_volume [674.5343] _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 8 0.2500 0.2500 0.2191 1 Nd Nd1 4 0.0000 0.0000 0.2323 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Ga Ga3 4 0.1606 0.5000 0.0000 1 Au Au4 4 0.0000 0.2115 0.5000 1 ]
ALEX_PBE
agm001605613
NaNi2AgN
data_[Na1Ni2Ag1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7645] _cell_length_b [3.7645] _cell_length_c [4.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaNi2AgN] _chemical_formula_sum '[Na1 Ni2 Ag1 N1]' _cell_volume [64.9599] _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 Ni Ni1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003662578
Pm6SmIn4
data_[Pm12Sm2In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.9170] _cell_length_b [7.9170] _cell_length_c [11.9624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Pm6SmIn4] _chemical_formula_sum '[Pm12 Sm2 In8]' _cell_volume [749.7906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1886 0.8114 0.7178 1 Pm Pm1 4 0.0000 0.5000 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 In In3 8 0.1618 0.8382 0.4347 1 ]
ALEX_PBE
agm001424796
SrAg2OsS
data_[Sr1Ag2Os1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5622] _cell_length_b [5.5622] _cell_length_c [5.2542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrAg2OsS] _chemical_formula_sum '[Sr1 Ag2 Os1 S1]' _cell_volume [162.5538] _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 Ag Ag1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1008947
ScBeBPt
data_[Sc4Be4B4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7537] _cell_length_b [5.7537] _cell_length_c [5.7537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScBeBPt] _chemical_formula_sum '[Sc4 Be4 B4 Pt4]' _cell_volume [190.4778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.2500 1 B B2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005696918
Ac3Mg7Si4
data_[Ac6Mg14Si8] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2002] _cell_length_b [4.5079] _cell_length_c [10.6484] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Mg7Si4] _chemical_formula_sum '[Ac6 Mg14 Si8]' _cell_volume [679.4903] _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 0.1931 0.5000 0.2020 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0081 0.5000 0.7960 1 Mg Mg3 4 0.1613 0.0000 0.9283 1 Mg Mg4 4 0.1798 0.5000 0.5190 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 Si Si6 4 0.1211 0.0000 0.3432 1 Si Si7 4 0.1561 0.5000 0.7673 1 ]
MP
mp-1025422
HoGe3
data_[Ho4Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0292] _cell_length_b [20.9245] _cell_length_c [3.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoGe3] _chemical_formula_sum '[Ho4 Ge12]' _cell_volume [332.2024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0827 0.2500 1 Ge Ge1 4 0.0000 0.1910 0.7500 1 Ge Ge2 4 0.0000 0.3106 0.7500 1 Ge Ge3 4 0.0000 0.4604 0.2500 1 ]
ALEX_PBE
agm005111477
Ho2SbSe
data_[Ho6Sb3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1510] _cell_length_b [4.1510] _cell_length_c [21.5836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ho2SbSe] _chemical_formula_sum '[Ho6 Sb3 Se3]' _cell_volume [322.0840] _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 [ Ho Ho0 3 0.0000 0.0000 0.0766 1 Ho Ho1 3 0.0000 0.0000 0.2552 1 Sb Sb2 3 0.0000 0.0000 0.4990 1 Se Se3 3 0.0000 0.0000 0.6692 1 ]
ALEX_PBE
agm004548749
PrSc2(TlCd)2
data_[Pr3Sc6Tl6Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9155] _cell_length_b [4.9155] _cell_length_c [25.7060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrSc2(TlCd)2] _chemical_formula_sum '[Pr3 Sc6 Tl6 Cd6]' _cell_volume [537.9036] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1382 1 Tl Tl2 6 0.0000 0.0000 0.2644 1 Cd Cd3 6 0.0000 0.0000 0.4402 1 ]
ALEX_PBE
agm005122261
NdPu2Sc
data_[Nd3Pu6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5985] _cell_length_b [3.5985] _cell_length_c [27.5829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdPu2Sc] _chemical_formula_sum '[Nd3 Pu6 Sc3]' _cell_volume [309.3324] _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 3 0.0000 0.0000 0.8407 1 Pu Pu1 3 0.0000 0.0000 0.2729 1 Pu Pu2 3 0.0000 0.0000 0.9834 1 Sc Sc3 3 0.0000 0.0000 0.4031 1 ]
ALEX_PBE
agm003999610
ZnIr2Pt
data_[Zn3Ir6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7796] _cell_length_b [2.7796] _cell_length_c [26.3986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnIr2Pt] _chemical_formula_sum '[Zn3 Ir6 Pt3]' _cell_volume [176.6344] _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 [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Ir Ir1 6 0.0000 0.0000 0.2522 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005728278
BiOsO5
data_[Bi2Os2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5352] _cell_length_b [5.8536] _cell_length_c [8.4940] _cell_angle_alpha [94.4641] _cell_angle_beta [104.3820] _cell_angle_gamma [110.9284] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BiOsO5] _chemical_formula_sum '[Bi2 Os2 O10]' _cell_volume [244.7450] _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 [ Bi Bi0 1 0.0074 0.0830 0.0300 1 Bi Bi1 1 0.9083 0.2680 0.4316 1 Os Os2 1 0.4783 0.6846 0.2295 1 Os Os3 1 0.5352 0.3407 0.7710 1 O O4 1 0.1422 0.4127 0.2314 1 O O5 1 0.2086 0.1925 0.8094 1 O O6 1 0.2870 0.7691 0.0647 1 O O7 1 0.3342 0.3044 0.5526 1 O O8 1 0.5434 0.8821 0.4259 1 O O9 1 0.6262 0.4598 0.2403 1 O O10 1 0.6478 0.6500 0.8653 1 O O11 1 0.6552 0.1718 0.9316 1 O O12 1 0.8046 0.3357 0.6862 1 O O13 1 0.8217 0.9456 0.2304 1 ]
OQMD
506970
EuPuAg2
data_[Eu4Pu4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2321] _cell_length_b [7.2321] _cell_length_c [7.2321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuPuAg2] _chemical_formula_sum '[Eu4 Pu4 Ag8]' _cell_volume [378.2593] _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 [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001335137
LaSnPbAu
data_[La4Sn4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6234] _cell_length_b [7.6234] _cell_length_c [7.6234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSnPbAu] _chemical_formula_sum '[La4 Sn4 Pb4 Au4]' _cell_volume [443.0514] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002723375
GeP2Ru
data_[Ge4P8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0643] _cell_length_b [6.0643] _cell_length_c [6.0643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeP2Ru] _chemical_formula_sum '[Ge4 P8 Ru4]' _cell_volume [223.0201] _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 [ Ge Ge0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004531199
Tb2AlGa4Ni3
data_[Tb2Al1Ga4Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0401] _cell_length_b [4.0401] _cell_length_c [10.4328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2AlGa4Ni3] _chemical_formula_sum '[Tb2 Al1 Ga4 Ni3]' _cell_volume [170.2840] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.2611 1 Al Al1 1 0.5000 0.5000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.8537 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Ga Ga4 1 0.5000 0.5000 0.5000 1 Ni Ni5 2 0.0000 0.5000 0.6287 1 Ni Ni6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004353595
InSiSe
data_[In4Si4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.3895] _cell_length_b [6.3546] _cell_length_c [14.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [InSiSe] _chemical_formula_sum '[In4 Si4 Se4]' _cell_volume [311.0985] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0090 1 Si Si1 4 0.0000 0.0000 0.6891 1 Se Se2 4 0.0000 0.0000 0.3018 1 ]
ALEX_SCAN
agm002904950
ZnHgBi2
data_[Zn4Hg4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5716] _cell_length_b [4.5716] _cell_length_c [20.9666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnHgBi2] _chemical_formula_sum '[Zn4 Hg4 Bi8]' _cell_volume [438.1974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2315 0.2500 0.6250 1 ]
ALEX_PBE
agm005429438
YAg2
data_[Y4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.9220] _cell_length_b [3.9220] _cell_length_c [18.5113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YAg2] _chemical_formula_sum '[Y4 Ag8]' _cell_volume [284.7405] _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 Ag Ag1 8 0.0000 0.0000 0.4252 1 ]
MP
mp-1103228
BiIrSe
data_[Bi4Ir4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.3882] _cell_length_b [6.3882] _cell_length_c [6.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [BiIrSe] _chemical_formula_sum '[Bi4 Ir4 Se4]' _cell_volume [260.6963] _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 [ Bi Bi0 4 0.1307 0.6307 0.8693 1 Ir Ir1 4 0.0146 0.0146 0.0146 1 Se Se2 4 0.1210 0.8790 0.3790 1 ]
ALEX_PBE
agm005010683
CsRbTlAu2
data_[Cs1Rb1Tl1Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.9343] _cell_length_b [4.9343] _cell_length_c [10.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CsRbTlAu2] _chemical_formula_sum '[Cs1 Rb1 Tl1 Au2]' _cell_volume [218.0519] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.9830 1 Rb Rb1 1 0.6667 0.3333 0.3956 1 Tl Tl2 1 0.3333 0.6667 0.6816 1 Au Au3 1 0.3333 0.6667 0.2063 1 Au Au4 1 0.6667 0.3333 0.7336 1 ]
ALEX_PBE
agm004903802
DyUTl2O8
data_[Dy2U2Tl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2403] _cell_length_b [7.4200] _cell_length_c [6.8805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [DyUTl2O8] _chemical_formula_sum '[Dy2 U2 Tl4 O16]' _cell_volume [369.6410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 U U1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.5000 0.2513 1 O O3 8 0.0000 0.1769 0.2264 1 O O4 4 0.1931 0.5000 0.5000 1 O O5 4 0.1996 0.5000 0.0000 1 ]
ALEX_PBE
agm001248785
HfTa2In
data_[Hf1Ta2In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1181] _cell_length_b [4.1181] _cell_length_c [4.6556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTa2In] _chemical_formula_sum '[Hf1 Ta2 In1]' _cell_volume [78.9516] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001417062
TaGa
data_[Ta4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4984] _cell_length_b [10.0153] _cell_length_c [3.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaGa] _chemical_formula_sum '[Ta4 Ga4]' _cell_volume [132.4438] _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 0.3399 0.7500 1 Ga Ga1 4 0.0000 0.0770 0.7500 1 ]
ALEX_PBE
agm002717501
ReWO2
data_[Re4W4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6780] _cell_length_b [5.6780] _cell_length_c [5.6780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ReWO2] _chemical_formula_sum '[Re4 W4 O8]' _cell_volume [183.0545] _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 [ Re Re0 4 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004450014
BaBr
data_[Ba6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8295] _cell_length_b [15.6550] _cell_length_c [7.7731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BaBr] _chemical_formula_sum '[Ba6 Br6]' _cell_volume [587.6875] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2018 0.2707 1 Ba Ba1 2 0.0000 0.5000 0.3388 1 Br Br2 4 0.0000 0.3654 0.0031 1 Br Br3 2 0.0000 0.0000 0.3760 1 ]
ALEX_SCAN
agm002246068
DyZn2In
data_[Dy2Zn4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.0894] _cell_length_b [4.1767] _cell_length_c [7.3237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [DyZn2In] _chemical_formula_sum '[Dy2 Zn4 In2]' _cell_volume [155.6792] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.2500 0.0000 0.8007 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.2500 0.0000 0.4000 1 In In3 2 0.2500 0.5000 0.1383 1 ]
ALEX_PBE
agm001956410
SmAlZn2
data_[Sm3Al3Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3349] _cell_length_b [4.3349] _cell_length_c [15.0297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmAlZn2] _chemical_formula_sum '[Sm3 Al3 Zn6]' _cell_volume [244.5913] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.2847 1 ]
ALEX_PBE
agm001133867
In2AgBi
data_[In2Ag1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6903] _cell_length_b [3.6903] _cell_length_c [7.5159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2AgBi] _chemical_formula_sum '[In2 Ag1 Bi1]' _cell_volume [102.3549] _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 2 0.5000 0.5000 0.2155 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
MP
mp-773043
Li(FeO2)2
data_[Li8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.3113] _cell_length_b [8.3131] _cell_length_c [8.3258] _cell_angle_alpha [90.0024] _cell_angle_beta [90.0651] _cell_angle_gamma [90.1561] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li(FeO2)2] _chemical_formula_sum '[Li8 Fe16 O32]' _cell_volume [575.2458] _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 [ Li Li0 1 0.1211 0.6237 0.1233 1 Li Li1 1 0.2523 0.2480 0.2493 1 Li Li2 1 0.2551 0.7467 0.7513 1 Li Li3 1 0.3793 0.3769 0.6263 1 Li Li4 1 0.6247 0.8792 0.8744 1 Li Li5 1 0.7483 0.2451 0.7488 1 Li Li6 1 0.7553 0.7506 0.2515 1 Li Li7 1 0.8749 0.1211 0.3744 1 Fe Fe8 1 0.1194 0.8804 0.3787 1 Fe Fe9 1 0.1200 0.3781 0.8797 1 Fe Fe10 1 0.1228 0.1269 0.6205 1 Fe Fe11 1 0.3749 0.6201 0.3772 1 Fe Fe12 1 0.3780 0.8743 0.1210 1 Fe Fe13 1 0.3790 0.1234 0.8793 1 Fe Fe14 1 0.4965 0.4987 0.9952 1 Fe Fe15 1 0.5011 0.0024 0.5017 1 Fe Fe16 1 0.6213 0.1242 0.1229 1 Fe Fe17 1 0.6214 0.6220 0.6203 1 Fe Fe18 1 0.6219 0.3774 0.3774 1 Fe Fe19 1 0.8760 0.6263 0.8813 1 Fe Fe20 1 0.8765 0.3773 0.1223 1 Fe Fe21 1 0.8773 0.8802 0.6201 1 Fe Fe22 1 0.9962 0.5029 0.4976 1 Fe Fe23 1 0.9975 0.0023 0.0034 1 O O24 1 0.1022 0.3716 0.1057 1 O O25 1 0.1077 0.8781 0.6102 1 O O26 1 0.1148 0.5965 0.8736 1 O O27 1 0.1152 0.3656 0.6355 1 O O28 1 0.1266 0.1008 0.3868 1 O O29 1 0.1280 0.8781 0.1442 1 O O30 1 0.1346 0.6408 0.3768 1 O O31 1 0.1355 0.1372 0.8707 1 O O32 1 0.3550 0.3583 0.8781 1 O O33 1 0.3628 0.8705 0.3691 1 O O34 1 0.3704 0.1239 0.6465 1 O O35 1 0.3730 0.9028 0.8866 1 O O36 1 0.3827 0.6373 0.1310 1 O O37 1 0.3919 0.1219 0.1103 1 O O38 1 0.4010 0.3847 0.3752 1 O O39 1 0.4030 0.6267 0.6146 1 O O40 1 0.6034 0.1316 0.8978 1 O O41 1 0.6173 0.9047 0.1304 1 O O42 1 0.6213 0.6096 0.3903 1 O O43 1 0.6229 0.1437 0.3615 1 O O44 1 0.6320 0.3965 0.6025 1 O O45 1 0.6333 0.6170 0.8541 1 O O46 1 0.6352 0.3637 0.1355 1 O O47 1 0.6420 0.8605 0.6195 1 O O48 1 0.8566 0.1415 0.1220 1 O O49 1 0.8609 0.3759 0.3575 1 O O50 1 0.8614 0.6394 0.6297 1 O O51 1 0.8703 0.5981 0.1141 1 O O52 1 0.8796 0.8655 0.8615 1 O O53 1 0.8833 0.0968 0.6259 1 O O54 1 0.8903 0.3776 0.8907 1 O O55 1 0.8953 0.8750 0.3943 1 ]
ALEX_PBE
agm005084226
YMgAgBr6
data_[Y2Mg2Ag2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9817] _cell_length_b [6.9817] _cell_length_c [12.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YMgAgBr6] _chemical_formula_sum '[Y2 Mg2 Ag2 Br12]' _cell_volume [545.0273] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.2500 1 Mg Mg1 2 0.3333 0.6667 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0121 0.3553 0.6288 1 ]
ALEX_PBE
agm001913039
LuPuRuRh
data_[Lu4Pu4Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7420] _cell_length_b [6.7420] _cell_length_c [6.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuPuRuRh] _chemical_formula_sum '[Lu4 Pu4 Ru4 Rh4]' _cell_volume [306.4546] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
OQMD
779808
BeCrSnRh
data_[Be4Cr4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1334] _cell_length_b [6.1334] _cell_length_c [6.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeCrSnRh] _chemical_formula_sum '[Be4 Cr4 Sn4 Rh4]' _cell_volume [230.7290] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
OQMD
802062
LiFeHgB
data_[Li4Fe4Hg4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7659] _cell_length_b [5.7659] _cell_length_c [5.7659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiFeHgB] _chemical_formula_sum '[Li4 Fe4 Hg4 B4]' _cell_volume [191.6880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
OQMD
302716
KEr3
data_[K2Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1211] _cell_length_b [5.1211] _cell_length_c [10.6308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KEr3] _chemical_formula_sum '[K2 Er6]' _cell_volume [278.8007] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.5000 0.2500 1 Er Er2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001613414
Y2CrGaC
data_[Y2Cr1Ga1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9526] _cell_length_b [4.9526] _cell_length_c [3.9003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2CrGaC] _chemical_formula_sum '[Y2 Cr1 Ga1 C1]' _cell_volume [95.6666] _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 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005167049
AcPm5ErTm2
data_[Ac4Pm20Er4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7830] _cell_length_b [17.4499] _cell_length_c [12.1490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [AcPm5ErTm2] _chemical_formula_sum '[Ac4 Pm20 Er4 Tm8]' _cell_volume [1225.9987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1150 0.9240 1 Pm Pm1 4 0.0000 0.0780 0.2657 1 Pm Pm2 4 0.0000 0.0805 0.5886 1 Pm Pm3 4 0.0000 0.2679 0.7198 1 Pm Pm4 4 0.0000 0.2690 0.1292 1 Pm Pm5 4 0.0000 0.4398 0.5716 1 Er Er6 4 0.0000 0.2479 0.4241 1 Tm Tm7 4 0.0000 0.3879 0.9234 1 Tm Tm8 4 0.0000 0.4378 0.2775 1 ]
ALEX_PBE
agm003438470
Ho2MgAu3
data_[Ho2Mg1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5112] _cell_length_b [3.5112] _cell_length_c [10.4767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho2MgAu3] _chemical_formula_sum '[Ho2 Mg1 Au3]' _cell_volume [129.1662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.5000 0.1761 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.3444 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002888989
TePbSe2
data_[Te4Pb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7093] _cell_length_b [5.7093] _cell_length_c [17.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TePbSe2] _chemical_formula_sum '[Te4 Pb4 Se8]' _cell_volume [554.3935] _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 [ Te Te0 4 0.0000 0.0000 0.5000 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2180 0.2500 0.6250 1 ]
ALEX_PBE
agm003704956
PmGeTe3
data_[Pm4Ge4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0597] _cell_length_b [17.5466] _cell_length_c [7.8176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmGeTe3] _chemical_formula_sum '[Pm4 Ge4 Te12]' _cell_volume [694.0545] _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 0.3087 0.7500 1 Ge Ge1 4 0.0000 0.0547 0.7500 1 Te Te2 8 0.0000 0.1636 0.5016 1 Te Te3 4 0.0000 0.4914 0.7500 1 ]
OQMD
1609363
CsKZnSn
data_[Cs2K2Zn2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8693] _cell_length_b [6.6607] _cell_length_c [7.4167] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5784] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsKZnSn] _chemical_formula_sum '[Cs2 K2 Zn2 Sn2]' _cell_volume [321.6605] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.4707 0.7500 0.3250 1 K K1 2 0.1800 0.2500 0.9992 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.2202 0.7500 0.7601 1 ]
ALEX_PBE
agm004009789
Y2TcSb
data_[Y6Tc3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5315] _cell_length_b [3.5315] _cell_length_c [27.4533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2TcSb] _chemical_formula_sum '[Y6 Tc3 Sb3]' _cell_volume [296.5162] _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 [ Y Y0 6 0.0000 0.0000 0.2600 1 Tc Tc1 3 -0.0000 -0.0000 0.0000 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001512134
NaTiIrAu2
data_[Na1Ti1Ir1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1074] _cell_length_b [5.1074] _cell_length_c [4.5523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTiIrAu2] _chemical_formula_sum '[Na1 Ti1 Ir1 Au2]' _cell_volume [118.7499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004214279
ScHgOs
data_[Sc1Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7118] _cell_length_b [4.7118] _cell_length_c [2.8368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScHgOs] _chemical_formula_sum '[Sc1 Hg1 Os1]' _cell_volume [54.5435] _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 0.3333 0.6667 0.6369 1 Hg Hg1 1 0.0000 0.0000 0.0431 1 Os Os2 1 0.6667 0.3333 0.3200 1 ]
ALEX_PBE
agm003527834
Sr2PdF8
data_[Sr4Pd2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0905] _cell_length_b [4.1303] _cell_length_c [5.1117] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3517] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2PdF8] _chemical_formula_sum '[Sr4 Pd2 F16]' _cell_volume [300.6071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1661 0.0000 0.6660 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 F F2 4 0.0020 0.0000 0.7691 1 F F3 4 0.1035 0.5000 0.3565 1 F F4 4 0.1101 0.5000 0.8744 1 F F5 4 0.2316 0.0000 0.2371 1 ]
MP
mp-1077722
ScZnPt
data_[Sc4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2935] _cell_length_b [9.2603] _cell_length_c [5.3021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ScZnPt] _chemical_formula_sum '[Sc4 Zn4 Pt4]' _cell_volume [210.8075] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2905 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.4006 0.2500 1 ]
ALEX_PBE
agm003356043
Cs8K2Na3
data_[Cs16K4Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6199] _cell_length_b [12.3904] _cell_length_c [10.1023] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3656] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs8K2Na3] _chemical_formula_sum '[Cs16 K4 Na6]' _cell_volume [2423.1171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1133 0.3074 0.9138 1 Cs Cs1 4 0.1060 0.5000 0.3943 1 Cs Cs2 4 0.1671 0.0000 0.2977 1 K K3 4 0.1693 0.0000 0.7559 1 Na Na4 4 0.0000 0.1568 0.5000 1 Na Na5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004432518
YCrSb2
data_[Y3Cr3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2133] _cell_length_b [4.2133] _cell_length_c [19.4221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YCrSb2] _chemical_formula_sum '[Y3 Cr3 Sb6]' _cell_volume [298.5881] _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 [ Y Y0 3 0.0000 0.0000 0.5000 1 Cr Cr1 3 -0.0000 -0.0000 0.0000 1 Sb Sb2 6 0.0000 0.0000 0.2643 1 ]
ALEX_PBE
agm005840396
Mg2CdPd5
data_[Mg4Cd2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.6007] _cell_length_b [11.1020] _cell_length_c [4.1801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Mg2CdPd5] _chemical_formula_sum '[Mg4 Cd2 Pd10]' _cell_volume [259.9139] _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 4 0.1975 0.8636 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0577 0.2509 0.0000 1 Pd Pd3 4 0.2130 0.6189 0.5000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005501192
CdTe2
data_[Cd3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [8.0197] _cell_length_b [8.0197] _cell_length_c [5.4432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [CdTe2] _chemical_formula_sum '[Cd3 Te6]' _cell_volume [303.1853] _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 [ Cd Cd0 2 0.3333 0.6667 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.3788 0.1939 1 ]
ALEX_SCAN
agm003892415
Y2CdHg
data_[Y4Cd2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6226] _cell_length_b [5.0744] _cell_length_c [10.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Y2CdHg] _chemical_formula_sum '[Y4 Cd2 Hg2]' _cell_volume [198.2209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.9835 1 Y Y1 2 0.0000 0.5000 0.7583 1 Cd Cd2 2 0.0000 0.0000 0.5232 1 Hg Hg3 2 0.0000 0.5000 0.2350 1 ]
ALEX_PBE
agm005263424
Ba6CaNb2Ir(ClO6)2
data_[Ba6Ca1Nb2Ir1Cl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.9563] _cell_length_b [6.2454] _cell_length_c [15.6638] _cell_angle_alpha [83.3960] _cell_angle_beta [89.6320] _cell_angle_gamma [61.6269] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ba6CaNb2Ir(ClO6)2] _chemical_formula_sum '[Ba6 Ca1 Nb2 Ir1 Cl2 O12]' _cell_volume [508.5187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.2633 0.4794 0.1120 1 Ba Ba1 1 0.2727 0.4575 0.3677 1 Ba Ba2 1 0.4186 0.1393 0.7770 1 Ba Ba3 1 0.5913 0.8280 0.2350 1 Ba Ba4 1 0.7349 0.5215 0.6367 1 Ba Ba5 1 0.7558 0.4607 0.8813 1 Ca Ca6 1 0.5594 0.8950 0.0172 1 Nb Nb7 1 0.0924 0.7936 0.8136 1 Nb Nb8 1 0.9158 0.1802 0.1910 1 Ir Ir9 1 0.0151 0.9861 0.0046 1 Cl Cl10 1 0.3367 0.3218 0.5744 1 Cl Cl11 1 0.6710 0.6565 0.4309 1 O O12 1 0.0778 0.8277 0.2433 1 O O13 1 0.1210 0.2698 0.2565 1 O O14 1 0.2082 0.0630 0.0975 1 O O15 1 0.2458 0.4753 0.8858 1 O O16 1 0.2791 0.9028 0.9148 1 O O17 1 0.3924 0.7082 0.7485 1 O O18 1 0.6107 0.2810 0.2537 1 O O19 1 0.7410 0.0732 0.0927 1 O O20 1 0.7494 0.5248 0.1135 1 O O21 1 0.8097 0.9300 0.9101 1 O O22 1 0.8722 0.7272 0.7466 1 O O23 1 0.9322 0.1641 0.7627 1 ]
ALEX_PBE
agm005176818
Th2MgIrRh5
data_[Th8Mg4Ir4Rh20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4523] _cell_length_b [8.4523] _cell_length_c [10.2677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Th2MgIrRh5] _chemical_formula_sum '[Th8 Mg4 Ir4 Rh20]' _cell_volume [733.5395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1412 0.3588 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2500 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 Rh Rh3 16 0.1876 0.3124 0.3601 1 Rh Rh4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003150669
TiTlSe2
data_[Ti1Tl1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0131] _cell_length_b [5.0131] _cell_length_c [3.4979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiTlSe2] _chemical_formula_sum '[Ti1 Tl1 Se2]' _cell_volume [87.9084] _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 Tl Tl1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002052164
CaCdPd
data_[Ca4Cd4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.4699] _cell_length_b [7.4945] _cell_length_c [8.4063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaCdPd] _chemical_formula_sum '[Ca4 Cd4 Pd4]' _cell_volume [281.6066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9978 1 Ca Ca1 2 0.0000 0.5000 0.8995 1 Cd Cd2 4 0.0000 0.1989 0.6217 1 Pd Pd3 4 0.0000 0.3003 0.3093 1 ]
ALEX_PBE
agm003845008
Ba2YMo
data_[Ba4Y2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8312] _cell_length_b [6.3145] _cell_length_c [12.5574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2YMo] _chemical_formula_sum '[Ba4 Y2 Mo2]' _cell_volume [303.7900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0052 1 Ba Ba1 2 0.0000 0.5000 0.2007 1 Y Y2 2 0.0000 0.5000 0.8135 1 Mo Mo3 2 0.0000 0.0000 0.4806 1 ]
MP
mp-744577
FeP2HO7
data_[Fe4P8H4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4466] _cell_length_b [8.4236] _cell_length_c [9.9672] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4303] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [FeP2HO7] _chemical_formula_sum '[Fe4 P8 H4 O28]' _cell_volume [515.6836] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.4577 0.1979 0.4786 1 P P1 4 0.0735 0.7160 0.1960 1 P P2 4 0.4407 0.5095 0.2642 1 H H3 4 0.1164 0.1275 0.0119 1 O O4 4 0.0392 0.6534 0.5713 1 O O5 4 0.1429 0.1524 0.3462 1 O O6 4 0.1938 0.5734 0.1698 1 O O7 4 0.2273 0.7254 0.8688 1 O O8 4 0.4101 0.1234 0.0956 1 O O9 4 0.4380 0.1579 0.8182 1 O O10 4 0.4921 0.5036 0.1332 1 ]
ALEX_PBE
agm003685718
Zn6PbAu12
data_[Zn18Pb3Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.0383] _cell_length_b [12.0383] _cell_length_c [8.6445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn6PbAu12] _chemical_formula_sum '[Zn18 Pb3 Au36]' _cell_volume [1084.9359] _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 [ Zn Zn0 18 0.0622 0.5311 0.2433 1 Pb Pb1 3 0.0000 0.0000 0.0000 1 Au Au2 18 0.0000 0.3813 0.5000 1 Au Au3 18 0.0829 0.1658 0.2930 1 ]
ALEX_PBE
agm004620946
Dy2MgZr3N6
data_[Dy4Mg2Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4893] _cell_length_b [3.3061] _cell_length_c [6.6531] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9729] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2MgZr3N6] _chemical_formula_sum '[Dy4 Mg2 Zr6 N12]' _cell_volume [309.2714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1640 0.0000 0.3275 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Zr Zr2 4 0.1632 0.0000 0.8336 1 Zr Zr3 2 0.0000 0.5000 0.5000 1 N N4 4 0.0041 0.0000 0.7464 1 N N5 4 0.1621 0.5000 0.5923 1 N N6 4 0.1671 0.5000 0.0706 1 ]
ALEX_PBE
agm004637410
NaCa3(DySe3)2
data_[Na2Ca6Dy4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2188] _cell_length_b [12.4890] _cell_length_c [7.2073] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5032] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCa3(DySe3)2] _chemical_formula_sum '[Na2 Ca6 Dy4 Se12]' _cell_volume [612.5038] _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 Ca Ca1 4 0.0000 0.1640 0.5000 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3328 0.0000 1 Se Se4 8 0.2471 0.3292 0.7548 1 Se Se5 4 0.2401 0.5000 0.2441 1 ]
ALEX_PBE
agm002661995
IrW2Cl
data_[Ir4W8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2847] _cell_length_b [6.2847] _cell_length_c [6.2847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IrW2Cl] _chemical_formula_sum '[Ir4 W8 Cl4]' _cell_volume [248.2241] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 W W1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005697918
DyMnTc
data_[Dy4Mn4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.1413] _cell_length_b [5.4228] _cell_length_c [7.6220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [DyMnTc] _chemical_formula_sum '[Dy4 Mn4 Tc4]' _cell_volume [212.5033] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2500 0.8773 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005780322
LiHo3Ag2
data_[Li2Ho6Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1030] _cell_length_b [15.4029] _cell_length_c [3.6486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiHo3Ag2] _chemical_formula_sum '[Li2 Ho6 Ag4]' _cell_volume [286.7877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.1703 0.5000 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Ag Ag3 4 0.0000 0.3401 0.0000 1 ]
ALEX_PBE
agm001529036
Ta2TeAuBr
data_[Ta2Te1Au1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1543] _cell_length_b [5.1543] _cell_length_c [5.3593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2TeAuBr] _chemical_formula_sum '[Ta2 Te1 Au1 Br1]' _cell_volume [142.3781] _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 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]