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8.78k
ALEX_PBE
agm004821382
LiPu(AgSe2)2
data_[Li1Pu1Ag2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5220] _cell_length_b [4.1731] _cell_length_c [7.0284] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiPu(AgSe2)2] _chemical_formula_sum '[Li1 Pu1 Ag2 Se4]' _cell_volume [179.5760] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.5000 0.0000 0.5000 1 Ag Ag3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2411 0.0000 0.7445 1 Se Se5 2 0.2478 0.5000 0.2460 1 ]
ALEX_PBE
agm004232798
ScInOs
data_[Sc1In1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5963] _cell_length_b [4.5963] _cell_length_c [3.0243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScInOs] _chemical_formula_sum '[Sc1 In1 Os1]' _cell_volume [55.3310] _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 0.6162 1 In In1 1 0.0000 0.0000 0.0417 1 Os Os2 1 0.6667 0.3333 0.3421 1 ]
OQMD
708288
TiVZnGa
data_[Ti4V4Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2034] _cell_length_b [6.2034] _cell_length_c [6.2034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiVZnGa] _chemical_formula_sum '[Ti4 V4 Zn4 Ga4]' _cell_volume [238.7168] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 V V1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005821193
Er3Mg2Pb
data_[Er6Mg4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0719] _cell_length_b [15.4855] _cell_length_c [4.0782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er3Mg2Pb] _chemical_formula_sum '[Er6 Mg4 Pb2]' _cell_volume [320.3062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3327 0.0000 1 Er Er1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.1736 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003830727
ScSbMo
data_[Sc4Sb4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3888] _cell_length_b [6.3888] _cell_length_c [6.3888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScSbMo] _chemical_formula_sum '[Sc4 Sb4 Mo4]' _cell_volume [260.7702] _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 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001220232
PmPr2Tl
data_[Pm1Pr2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9939] _cell_length_b [4.9939] _cell_length_c [5.0401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPr2Tl] _chemical_formula_sum '[Pm1 Pr2 Tl1]' _cell_volume [125.6954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.0000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002909528
Bi(AsPd)2
data_[Bi2As4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0110] _cell_length_b [4.0110] _cell_length_c [11.9142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Bi(AsPd)2] _chemical_formula_sum '[Bi2 As4 Pd4]' _cell_volume [191.6809] _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 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.5000 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.3868 1 ]
ALEX_PBE
agm004828478
Na2TmAlS4
data_[Na8Tm4Al4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4903] _cell_length_b [7.8799] _cell_length_c [10.9211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Na2TmAlS4] _chemical_formula_sum '[Na8 Tm4 Al4 S16]' _cell_volume [644.5993] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Na Na1 4 0.2500 0.2500 0.2500 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.2500 0.2500 0.7500 1 S S4 8 0.0000 0.0383 0.7530 1 S S5 8 0.2426 0.2500 0.9828 1 ]
ALEX_PBE
agm001604648
SrTi2InSe
data_[Sr1Ti2In1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3157] _cell_length_b [5.3157] _cell_length_c [5.6855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTi2InSe] _chemical_formula_sum '[Sr1 Ti2 In1 Se1]' _cell_volume [160.6552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1496730
Gd3Mg3Zn2Au
data_[Gd3Mg3Zn2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5279] _cell_length_b [7.5279] _cell_length_c [4.2610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Gd3Mg3Zn2Au] _chemical_formula_sum '[Gd3 Mg3 Zn2 Au1]' _cell_volume [209.1165] _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 [ Gd Gd0 3 0.0000 0.4141 0.0000 1 Mg Mg1 3 0.0000 0.7560 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003735143
Nd4SnIr
data_[Nd16Sn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0736] _cell_length_b [14.0516] _cell_length_c [6.1819] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8118] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd4SnIr] _chemical_formula_sum '[Nd16 Sn4 Ir4]' _cell_volume [721.0961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1139 0.1772 0.0710 1 Nd Nd1 8 0.2171 0.4298 0.3394 1 Sn Sn2 4 0.0000 0.3743 0.7500 1 Ir Ir3 4 0.0000 0.0008 0.7500 1 ]
OQMD
905391
AcLuSn
data_[Ac4Lu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5620] _cell_length_b [7.5620] _cell_length_c [7.5620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLuSn] _chemical_formula_sum '[Ac4 Lu4 Sn4]' _cell_volume [432.4167] _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 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003953256
Mo2AsIr
data_[Mo4As2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1340] _cell_length_b [8.4146] _cell_length_c [2.8475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mo2AsIr] _chemical_formula_sum '[Mo4 As2 Ir2]' _cell_volume [123.0172] _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 [ Mo Mo0 4 0.2500 0.2500 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002342696
RbLiNiTe2
data_[Rb2Li2Ni2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4525] _cell_length_b [4.4525] _cell_length_c [13.9392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbLiNiTe2] _chemical_formula_sum '[Rb2 Li2 Ni2 Te4]' _cell_volume [276.3433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Li Li1 2 0.0000 0.5000 0.2500 1 Ni Ni2 2 0.0000 0.5000 0.7500 1 Te Te3 4 0.0000 0.0000 0.3491 1 ]
ALEX_PBE
agm005122936
CaTb2Tl
data_[Ca4Tb8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8781] _cell_length_b [7.8781] _cell_length_c [7.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTb2Tl] _chemical_formula_sum '[Ca4 Tb8 Tl4]' _cell_volume [488.9559] _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 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Tb Tb2 4 0.2500 0.2500 0.7500 1 Tl Tl3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002294227
Na3(CrGe)4
data_[Na6Cr8Ge8] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5451] _cell_length_b [7.5451] _cell_length_c [7.5451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Na3(CrGe)4] _chemical_formula_sum '[Na6 Cr8 Ge8]' _cell_volume [429.5306] _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 6 0.0000 0.0000 0.5000 1 Cr Cr1 8 0.1084 0.1084 0.8916 1 Ge Ge2 8 0.2007 0.2007 0.2007 1 ]
ALEX_PBE
agm005763108
CeYPd14
data_[Ce1Y1Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8082] _cell_length_b [5.8082] _cell_length_c [7.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeYPd14] _chemical_formula_sum '[Ce1 Y1 Pd14]' _cell_volume [265.7709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Pd Pd2 8 0.2486 0.2486 0.2422 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002353248
BaSmPtS3
data_[Ba4Sm4Pt4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9745] _cell_length_b [14.0731] _cell_length_c [10.4669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaSmPtS3] _chemical_formula_sum '[Ba4 Sm4 Pt4 S12]' _cell_volume [585.4530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2516 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.4782 0.7500 1 S S3 8 0.0000 0.3632 0.5668 1 S S4 4 0.0000 0.0736 0.7500 1 ]
ALEX_PBE
agm005998171
Ba8Ga6N
data_[Ba24Ga18N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.5345] _cell_length_b [10.5345] _cell_length_c [17.9105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba8Ga6N] _chemical_formula_sum '[Ba24 Ga18 N3]' _cell_volume [1721.3208] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 18 0.0029 0.2193 0.0906 1 Ba Ba1 6 0.0000 0.0000 0.3745 1 Ga Ga2 18 0.0242 0.4331 0.9459 1 N N3 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002931461
Mg(TiGe)2
data_[Mg2Ti4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7079] _cell_length_b [3.7079] _cell_length_c [13.1950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(TiGe)2] _chemical_formula_sum '[Mg2 Ti4 Ge4]' _cell_volume [181.4073] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.3956 1 Ge Ge2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003434059
Pm3Cd2Pb
data_[Pm3Cd2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7980] _cell_length_b [3.7980] _cell_length_c [11.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3Cd2Pb] _chemical_formula_sum '[Pm3 Cd2 Pb1]' _cell_volume [172.3723] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.5000 0.5000 0.3239 1 Pm Pm1 1 0.5000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.1570 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001525567
TiMn2NiSb
data_[Ti1Mn2Ni1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5492] _cell_length_b [4.5492] _cell_length_c [4.6306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiMn2NiSb] _chemical_formula_sum '[Ti1 Mn2 Ni1 Sb1]' _cell_volume [95.8319] _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 Mn Mn1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001078467
V4PdW2
data_[V8Pd2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5064] _cell_length_b [4.5064] _cell_length_c [12.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V4PdW2] _chemical_formula_sum '[V8 Pd2 W4]' _cell_volume [255.8576] _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 [ V V0 4 0.0000 0.0000 0.1980 1 V V1 4 0.0000 0.5000 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.3848 1 ]
ALEX_PBE
agm001258354
KSnGe
data_[K1Sn1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4386] _cell_length_b [4.4386] _cell_length_c [5.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KSnGe] _chemical_formula_sum '[K1 Sn1 Ge1]' _cell_volume [99.5485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.6820 1 Sn Sn1 1 0.3333 0.6667 0.2375 1 Ge Ge2 1 0.0000 0.0000 0.0805 1 ]
ALEX_PBE
agm001327133
SrLiDyCd
data_[Sr4Li4Dy4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7789] _cell_length_b [7.7789] _cell_length_c [7.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLiDyCd] _chemical_formula_sum '[Sr4 Li4 Dy4 Cd4]' _cell_volume [470.7184] _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 0.0000 1 Li Li1 4 0.2500 0.2500 0.7500 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004633184
Tb3Pm6SmY2
data_[Tb6Pm12Sm2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2693] _cell_length_b [10.8562] _cell_length_c [11.9301] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pm6SmY2] _chemical_formula_sum '[Tb6 Pm12 Sm2 Y4]' _cell_volume [799.4923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1668 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pm Pm2 8 0.2495 0.3335 0.7490 1 Pm Pm3 4 0.2491 0.0000 0.7491 1 Sm Sm4 2 0.0000 0.0000 0.0000 1 Y Y5 4 0.0000 0.3334 0.0000 1 ]
ALEX_PBE
agm005742297
PtAuF5
data_[Pt4Au4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7253] _cell_length_b [10.5951] _cell_length_c [6.5663] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PtAuF5] _chemical_formula_sum '[Pt4 Au4 F20]' _cell_volume [530.0003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 4 0.0000 0.4121 0.7500 1 Au Au1 4 0.2500 0.2500 0.5000 1 F F2 8 0.1399 0.4590 0.2012 1 F F3 8 0.1487 0.2734 0.7308 1 F F4 4 0.0000 0.1898 0.2500 1 ]
ALEX_SCAN
agm002343078
LiY2MoO6
data_[Li2Y4Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5267] _cell_length_b [5.3831] _cell_length_c [5.4002] _cell_angle_alpha [90.0000] _cell_angle_beta [124.0160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiY2MoO6] _chemical_formula_sum '[Li2 Y4 Mo2 O12]' _cell_volume [229.5483] _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 0.5000 0.5000 1 Y Y1 4 0.2487 0.0000 0.7132 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0722 0.2483 0.3186 1 O O4 4 0.2279 0.0000 0.1006 1 ]
ALEX_PBE
agm004021935
TaInSi2
data_[Ta2In2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2052] _cell_length_b [2.9220] _cell_length_c [4.7087] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaInSi2] _chemical_formula_sum '[Ta2 In2 Si4]' _cell_volume [140.0930] _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 [ Ta Ta0 2 0.4976 0.0000 0.4733 1 In In1 2 0.2381 0.0000 0.7726 1 Si Si2 2 0.2735 0.5000 0.2786 1 Si Si3 2 0.4908 0.5000 0.9754 1 ]
ALEX_PBE
agm005896368
Li12Mg3Ni
data_[Li12Mg3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8494] _cell_length_b [4.8494] _cell_length_c [12.5103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li12Mg3Ni] _chemical_formula_sum '[Li12 Mg3 Ni1]' _cell_volume [294.1959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.1041 1 Li Li1 4 0.0000 0.5000 0.3667 1 Li Li2 2 0.5000 0.5000 0.2394 1 Li Li3 1 0.5000 0.5000 0.0000 1 Li Li4 1 0.5000 0.5000 0.5000 1 Mg Mg5 2 0.0000 0.0000 0.2238 1 Mg Mg6 1 0.0000 0.0000 0.5000 1 Ni Ni7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005735338
Ho6AlPd2
data_[Ho24Al4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3993] _cell_length_b [9.6048] _cell_length_c [10.2924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho6AlPd2] _chemical_formula_sum '[Ho24 Al4 Pd8]' _cell_volume [929.1851] _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 8 0.0000 0.1938 0.2388 1 Ho Ho1 8 0.2025 0.5000 0.1717 1 Ho Ho2 8 0.2153 0.3191 0.5000 1 Al Al3 2 0.0000 0.0000 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Pd Pd5 4 0.0000 0.3400 0.0000 1 Pd Pd6 4 0.0000 0.5000 0.3664 1 ]
ALEX_PBE
agm004952721
NpBeCr2O6
data_[Np1Be1Cr2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1032] _cell_length_b [5.1662] _cell_length_c [5.6656] _cell_angle_alpha [114.8336] _cell_angle_beta [89.9964] _cell_angle_gamma [118.3821] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NpBeCr2O6] _chemical_formula_sum '[Np1 Be1 Cr2 O6]' _cell_volume [115.4769] _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 [ Np Np0 1 0.1801 0.3713 0.5470 1 Be Be1 1 0.7268 0.4733 0.2025 1 Cr Cr2 1 0.4920 0.9649 0.4467 1 Cr Cr3 1 0.9799 0.9654 0.9478 1 O O4 1 0.0135 0.4276 0.2216 1 O O5 1 0.2498 0.1202 0.7200 1 O O6 1 0.4118 0.1935 0.2344 1 O O7 1 0.6033 0.8301 0.7083 1 O O8 1 0.7725 0.8188 0.2304 1 O O9 1 0.9088 0.5117 0.7564 1 ]
OQMD
360887
LiAcSc2
data_[Li4Ac4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6342] _cell_length_b [7.6342] _cell_length_c [7.6342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAcSc2] _chemical_formula_sum '[Li4 Ac4 Sc8]' _cell_volume [444.9369] _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 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Sc Sc2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003620228
CeAlNi2
data_[Ce2Al2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2429] _cell_length_b [6.4318] _cell_length_c [5.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CeAlNi2] _chemical_formula_sum '[Ce2 Al2 Ni4]' _cell_volume [136.9588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.1697 1 Al Al1 2 0.0000 0.5000 0.3358 1 Ni Ni2 4 0.0000 0.2010 0.6518 1 ]
ALEX_PBE
agm005681253
SrLi2Pd
data_[Sr8Li16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0912] _cell_length_b [7.8829] _cell_length_c [5.8739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrLi2Pd] _chemical_formula_sum '[Sr8 Li16 Pd8]' _cell_volume [745.0758] _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 [ Sr Sr0 4 0.1056 0.2500 0.7666 1 Sr Sr1 4 0.1386 0.7500 0.9757 1 Li Li2 8 0.0467 0.0629 0.3004 1 Li Li3 8 0.2083 0.5613 0.4725 1 Pd Pd4 4 0.0688 0.7500 0.4831 1 Pd Pd5 4 0.1879 0.2500 0.2476 1 ]
ALEX_PBE
agm004635039
Tb2Pm3Nd6Cd
data_[Tb4Pm6Nd12Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2646] _cell_length_b [10.8807] _cell_length_c [11.8879] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm3Nd6Cd] _chemical_formula_sum '[Tb4 Pm6 Nd12 Cd2]' _cell_volume [797.2452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3335 0.0000 1 Pm Pm1 4 0.0000 0.1671 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Nd Nd3 8 0.2443 0.1646 0.2444 1 Nd Nd4 4 0.2489 0.0000 0.7537 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1031601
VMoAsO
data_[V2Mo2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6514] _cell_length_b [3.6514] _cell_length_c [8.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [VMoAsO] _chemical_formula_sum '[V2 Mo2 As2 O2]' _cell_volume [108.3050] _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 [ V V0 2 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.8431 1 As As2 2 0.0000 0.5000 0.2742 1 O O3 2 0.0000 0.0000 0.0000 1 ]
MP
mp-28374
S5N5Cl
data_[S20N20Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.1440] _cell_length_b [14.6008] _cell_length_c [7.7319] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4052] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [S5N5Cl] _chemical_formula_sum '[S20 N20 Cl4]' _cell_volume [913.6613] _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 [ S S0 8 0.1728 0.4439 0.7119 1 S S1 8 0.2288 0.8645 0.2955 1 S S2 4 0.0000 0.2228 0.2500 1 N N3 8 0.1519 0.4487 0.2006 1 N N4 8 0.1689 0.2735 0.2280 1 N N5 4 0.0000 0.4007 0.7500 1 Cl Cl6 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002219116
Cs2LiInP2
data_[Cs8Li4In4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.3843] _cell_length_b [16.5163] _cell_length_c [6.4641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2LiInP2] _chemical_formula_sum '[Cs8 Li4 In4 P8]' _cell_volume [681.6046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2325 0.3261 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 In In2 4 0.0000 0.0000 0.2500 1 P P3 8 0.2366 0.0852 0.0000 1 ]
ALEX_PBE
agm003483873
Pm(Mg3Ag)2
data_[Pm1Mg6Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3423] _cell_length_b [4.3423] _cell_length_c [11.0030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm(Mg3Ag)2] _chemical_formula_sum '[Pm1 Mg6 Ag2]' _cell_volume [207.4675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2844 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 Ag Ag4 2 0.5000 0.5000 0.1242 1 ]
ALEX_PBE
agm004558039
La2Pm2Y4Er
data_[La4Pm4Y8Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9416] _cell_length_b [3.6555] _cell_length_c [9.7049] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm2Y4Er] _chemical_formula_sum '[La4 Pm4 Y8 Er2]' _cell_volume [605.4676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1645 0.5000 0.9991 1 Pm Pm1 4 0.1475 0.0000 0.6640 1 Y Y2 4 0.0201 0.5000 0.3335 1 Y Y3 4 0.1850 0.0000 0.3366 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002281499
InIr7
data_[In4Ir28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7532] _cell_length_b [7.7532] _cell_length_c [7.7532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InIr7] _chemical_formula_sum '[In4 Ir28]' _cell_volume [466.0590] _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 0.0000 1 Ir Ir1 24 0.0000 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005695777
Ac3Al7Pt4
data_[Ac6Al14Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3495] _cell_length_b [4.4074] _cell_length_c [9.8816] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Al7Pt4] _chemical_formula_sum '[Ac6 Al14 Pt8]' _cell_volume [587.5076] _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 0.1915 0.5000 0.1954 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Al Al2 4 0.0034 0.5000 0.7918 1 Al Al3 4 0.1567 0.0000 0.9269 1 Al Al4 4 0.1787 0.5000 0.5211 1 Al Al5 2 0.0000 0.0000 0.0000 1 Pt Pt6 4 0.1202 0.0000 0.3491 1 Pt Pt7 4 0.1571 0.5000 0.7859 1 ]
ALEX_SCAN
agm003910131
ZrAs
data_[Zr2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7235] _cell_length_b [3.7235] _cell_length_c [6.6201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrAs] _chemical_formula_sum '[Zr2 As2]' _cell_volume [79.4860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2500 1 As As1 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002315501
CsZrPdSe3
data_[Cs4Zr4Pd4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7726] _cell_length_b [16.3257] _cell_length_c [10.0780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsZrPdSe3] _chemical_formula_sum '[Cs4 Zr4 Pd4 Se12]' _cell_volume [620.7057] _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 0.2476 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.4705 0.2500 1 Se Se3 8 0.0000 0.3836 0.0449 1 Se Se4 4 0.0000 0.0678 0.2500 1 ]
ALEX_PBE
agm005859551
Pm4IrPd
data_[Pm8Ir2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4194] _cell_length_b [6.9094] _cell_length_c [7.9193] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0862] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm4IrPd] _chemical_formula_sum '[Pm8 Ir2 Pd2]' _cell_volume [333.8980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0020 0.5008 0.7382 1 Pm Pm1 2 0.4286 0.7500 0.1113 1 Pm Pm2 2 0.4319 0.7500 0.6045 1 Pd Pd3 2 0.2255 0.2500 0.0555 1 Ir Ir4 2 0.2403 0.2500 0.5609 1 ]
OQMD
391622
V2ZnCo
data_[V8Zn4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8724] _cell_length_b [5.8724] _cell_length_c [5.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2ZnCo] _chemical_formula_sum '[V8 Zn4 Co4]' _cell_volume [202.5127] _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 [ V V0 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
OQMD
1049942
NiPtSO
data_[Ni8Pt8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.1974] _cell_length_b [12.1757] _cell_length_c [6.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [NiPtSO] _chemical_formula_sum '[Ni8 Pt8 S8 O8]' _cell_volume [475.9791] _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 [ Ni Ni0 8 0.0550 0.7459 0.1730 1 Pt Pt1 8 0.2458 0.5598 0.5451 1 S S2 8 0.0020 0.5321 0.2495 1 O O3 8 0.2493 0.2486 0.4207 1 ]
OQMD
1037651
ZnCoTeO
data_[Zn4Co4Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9049] _cell_length_b [3.6478] _cell_length_c [13.1319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZnCoTeO] _chemical_formula_sum '[Zn4 Co4 Te4 O4]' _cell_volume [282.8581] _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 0.0981 0.2500 0.2981 1 Co Co1 4 0.2346 0.7500 0.0935 1 Te Te2 4 0.2269 0.2500 0.9263 1 O O3 4 0.2264 0.7500 0.6730 1 ]
ALEX_PBE
agm004345970
CoTeIr2
data_[Co2Te2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8962] _cell_length_b [2.9773] _cell_length_c [4.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2502] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CoTeIr2] _chemical_formula_sum '[Co2 Te2 Ir4]' _cell_volume [125.1759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.5000 0.0000 1 Te Te1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2428 0.0000 0.2300 1 ]
ALEX_PBE
agm002653581
Rb2CuC
data_[Rb8Cu4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0681] _cell_length_b [8.0681] _cell_length_c [8.0681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CuC] _chemical_formula_sum '[Rb8 Cu4 C4]' _cell_volume [525.1855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1186138
NaInO3
data_[Na1In1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2389] _cell_length_b [4.2389] _cell_length_c [4.2389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaInO3] _chemical_formula_sum '[Na1 In1 O3]' _cell_volume [76.1647] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
MP
mp-1114029
Na2TiHgF6
data_[Na8Ti4Hg4F24] 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 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.4563] _cell_length_b [9.4563] _cell_length_c [9.4563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2TiHgF6] _chemical_formula_sum '[Na8 Ti4 Hg4 F24]' _cell_volume [845.5911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.1998 1 ]
ALEX_PBE
agm005919533
Br2OF2
data_[Br4O2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8291] _cell_length_b [6.7358] _cell_length_c [7.4710] _cell_angle_alpha [116.3000] _cell_angle_beta [106.4379] _cell_angle_gamma [93.4858] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Br2OF2] _chemical_formula_sum '[Br4 O2 F4]' _cell_volume [246.2399] _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 [ Br Br0 1 0.1965 0.8251 0.6974 1 Br Br1 1 0.3126 0.0520 0.1968 1 Br Br2 1 0.7180 0.8735 0.7579 1 Br Br3 1 0.8115 0.1769 0.3440 1 O O4 1 0.2851 0.7911 0.9557 1 O O5 1 0.8627 0.9918 0.0707 1 F F6 1 0.1011 0.8433 0.4391 1 F F7 1 0.3045 0.3183 0.4554 1 F F8 1 0.6018 0.7736 0.4637 1 F F9 1 0.8062 0.3545 0.6194 1 ]
ALEX_SCAN
agm002233099
Ho2PI
data_[Ho6P3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0225] _cell_length_b [4.0225] _cell_length_c [21.5101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2PI] _chemical_formula_sum '[Ho6 P3 I3]' _cell_volume [301.4104] _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 6 0.0000 0.0000 0.2285 1 P P1 3 -0.0000 -0.0000 0.5000 1 I I2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004135488
LaTc2Ru
data_[La1Tc2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1145] _cell_length_b [3.1145] _cell_length_c [7.5418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaTc2Ru] _chemical_formula_sum '[La1 Tc2 Ru1]' _cell_volume [73.1543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.4955 1 Tc Tc1 1 0.0000 0.0000 0.8126 1 Tc Tc2 1 0.5000 0.5000 0.9920 1 Ru Ru3 1 0.0000 0.0000 0.2000 1 ]
ALEX_PBE
agm005673736
Na2In12Ga7
data_[Na2In12Ga7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.7982] _cell_length_b [11.7982] _cell_length_c [4.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Na2In12Ga7] _chemical_formula_sum '[Na2 In12 Ga7]' _cell_volume [540.5553] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2450 1 In In1 6 0.0700 0.4403 0.7506 1 In In2 6 0.1137 0.2553 0.2319 1 Ga Ga3 6 0.1160 0.6994 0.7376 1 Ga Ga4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005110754
SmHo2Sn
data_[Sm4Ho8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6722] _cell_length_b [7.6722] _cell_length_c [7.6722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmHo2Sn] _chemical_formula_sum '[Sm4 Ho8 Sn4]' _cell_volume [451.6003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
OQMD
773012
NbZnCoRe
data_[Nb4Zn4Co4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1333] _cell_length_b [6.1333] _cell_length_c [6.1333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbZnCoRe] _chemical_formula_sum '[Nb4 Zn4 Co4 Re4]' _cell_volume [230.7218] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
OQMD
393068
DyV2Tc
data_[Dy4V8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3823] _cell_length_b [6.3823] _cell_length_c [6.3823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyV2Tc] _chemical_formula_sum '[Dy4 V8 Tc4]' _cell_volume [259.9731] _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 0.0000 0.5000 1 V V1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003329024
Tb3Er2Mg3
data_[Tb6Er4Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7343] _cell_length_b [5.4342] _cell_length_c [22.3346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb3Er2Mg3] _chemical_formula_sum '[Tb6 Er4 Mg6]' _cell_volume [453.2324] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.1259 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.2353 1 Mg Mg3 4 0.0000 0.5000 0.3825 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004603113
Tb6SnTe3Pb2
data_[Tb12Sn2Te6Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3066] _cell_length_b [4.4301] _cell_length_c [8.8515] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6SnTe3Pb2] _chemical_formula_sum '[Tb12 Sn2 Te6 Pb4]' _cell_volume [735.9089] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0015 0.0000 0.2415 1 Tb Tb1 4 0.1634 0.5000 0.0869 1 Tb Tb2 4 0.1682 0.5000 0.5782 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1670 0.0000 0.8333 1 Te Te5 2 0.0000 0.5000 0.5000 1 Pb Pb6 4 0.1666 0.0000 0.3330 1 ]
ALEX_PBE
agm001213361
PmPrMg2
data_[Pm1Pr1Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4917] _cell_length_b [5.4917] _cell_length_c [3.8993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPrMg2] _chemical_formula_sum '[Pm1 Pr1 Mg2]' _cell_volume [117.5974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004108165
CdMoW2
data_[Cd1Mo1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6874] _cell_length_b [4.4360] _cell_length_c [5.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdMoW2] _chemical_formula_sum '[Cd1 Mo1 W2]' _cell_volume [67.9306] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.5017 1 Mo Mo1 1 0.5000 0.5000 0.7597 1 W W2 1 0.0000 0.0000 0.0010 1 W W3 1 0.5000 0.5000 0.2375 1 ]
ALEX_PBE
agm005045518
SrGa3NiRh
data_[Sr4Ga12Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.3164] _cell_length_b [11.1992] _cell_length_c [6.0785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrGa3NiRh] _chemical_formula_sum '[Sr4 Ga12 Ni4 Rh4]' _cell_volume [498.0543] _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 0.2297 0.2500 1 Ga Ga1 8 0.2484 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.2840 0.7500 1 Ni Ni3 4 0.0000 0.4834 0.7500 1 Rh Rh4 4 0.0000 0.0740 0.7500 1 ]
ALEX_PBE
agm003694778
Li6Ag6Pb
data_[Li6Ag6Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5546] _cell_length_b [5.5546] _cell_length_c [9.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li6Ag6Pb] _chemical_formula_sum '[Li6 Ag6 Pb1]' _cell_volume [246.9895] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.3290 1 Li Li1 2 0.3333 0.6667 0.0000 1 Li Li2 2 0.3333 0.6667 0.5000 1 Ag Ag3 6 0.0000 0.5000 0.2483 1 Pb Pb4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002598447
SiNi3Te
data_[Si1Ni3Te1] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3041] _cell_length_b [4.3041] _cell_length_c [4.3041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiNi3Te] _chemical_formula_sum '[Si1 Ni3 Te1]' _cell_volume [79.7335] _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 0.0000 0.0000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003604056
PrYGe
data_[Pr4Y4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1091] _cell_length_b [4.2553] _cell_length_c [8.4427] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrYGe] _chemical_formula_sum '[Pr4 Y4 Ge4]' _cell_volume [332.3239] _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 0.1685 0.0000 0.5697 1 Y Y1 4 0.0828 0.5000 0.8629 1 Ge Ge2 4 0.1308 0.0000 0.1517 1 ]
ALEX_PBE
agm003392239
Ce(SmIr)2
data_[Ce4Sm8Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7267] _cell_length_b [4.0049] _cell_length_c [11.4655] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8797] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce(SmIr)2] _chemical_formula_sum '[Ce4 Sm8 Ir8]' _cell_volume [496.2372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1986 0.0000 0.3560 1 Sm Sm1 4 0.0426 0.5000 0.6925 1 Sm Sm2 4 0.1673 0.5000 0.0781 1 Ir Ir3 4 0.0139 0.0000 0.8836 1 Ir Ir4 4 0.1309 0.0000 0.5659 1 ]
ALEX_SCAN
agm002595822
BaLa3Se
data_[Ba1La3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7717] _cell_length_b [5.7717] _cell_length_c [5.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaLa3Se] _chemical_formula_sum '[Ba1 La3 Se1]' _cell_volume [192.2740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 La La1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002003714
FeNiBi2
data_[Fe3Ni3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4640] _cell_length_b [3.4640] _cell_length_c [26.7443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeNiBi2] _chemical_formula_sum '[Fe3 Ni3 Bi6]' _cell_volume [277.9138] _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 [ Fe Fe0 3 0.0000 0.0000 0.0000 1 Ni Ni1 3 -0.0000 -0.0000 0.5000 1 Bi Bi2 6 0.0000 0.0000 0.0994 1 ]
ALEX_PBE
agm003960202
Ag2MoCl
data_[Ag2Mo1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9192] _cell_length_b [2.9192] _cell_length_c [8.2920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ag2MoCl] _chemical_formula_sum '[Ag2 Mo1 Cl1]' _cell_volume [70.6631] _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 [ Ag Ag0 2 0.0000 0.0000 0.2496 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.0000 1 ]
OQMD
1553325
LaCe(BiTe)2
data_[La1Ce1Bi2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5021] _cell_length_b [4.5021] _cell_length_c [9.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaCe(BiTe)2] _chemical_formula_sum '[La1 Ce1 Bi2 Te2]' _cell_volume [196.0828] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.2866 1 Ce Ce1 1 0.0000 0.0000 0.7161 1 Bi Bi2 2 0.0000 0.5000 0.9996 1 Te Te3 1 0.0000 0.0000 0.3708 1 Te Te4 1 0.5000 0.5000 0.6273 1 ]
ALEX_PBE
agm002550307
NaHg3W
data_[Na1Hg3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3555] _cell_length_b [5.3555] _cell_length_c [5.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaHg3W] _chemical_formula_sum '[Na1 Hg3 W1]' _cell_volume [153.6019] _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 Hg Hg1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002453724
GaCoBi3
data_[Ga1Co1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1596] _cell_length_b [5.1596] _cell_length_c [5.1596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GaCoBi3] _chemical_formula_sum '[Ga1 Co1 Bi3]' _cell_volume [137.3591] _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 [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Bi Bi2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001385926
GdLuIrPb
data_[Gd4Lu4Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2289] _cell_length_b [7.2289] _cell_length_c [7.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuIrPb] _chemical_formula_sum '[Gd4 Lu4 Ir4 Pb4]' _cell_volume [377.7545] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004447727
BiCl
data_[Bi6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.4756] _cell_length_b [8.4756] _cell_length_c [8.4756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [BiCl] _chemical_formula_sum '[Bi6 Cl6]' _cell_volume [608.8472] _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 [ Bi Bi0 6 0.0000 0.2500 0.5000 1 Cl Cl1 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004688939
Sr3Ho3ZnSe8
data_[Sr9Ho9Zn3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2850] _cell_length_b [8.2850] _cell_length_c [21.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3Ho3ZnSe8] _chemical_formula_sum '[Sr9 Ho9 Zn3 Se24]' _cell_volume [1265.5295] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 9 0.0000 0.5000 0.0000 1 Ho Ho1 9 0.0000 0.5000 0.5000 1 Zn Zn2 3 0.0000 0.0000 0.5000 1 Se Se3 18 0.0076 0.5038 0.2391 1 Se Se4 6 0.0000 0.0000 0.2430 1 ]
ALEX_PBE
agm004761682
KRb2SnS4
data_[K2Rb4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.1084] _cell_length_b [8.1084] _cell_length_c [7.9206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [KRb2SnS4] _chemical_formula_sum '[K2 Rb4 Sn2 S8]' _cell_volume [520.7483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.0000 1 K K1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 S S3 8 0.1705 0.1705 0.6827 1 ]
ALEX_PBE
agm003020343
Tl2Sn2Sb
data_[Tl4Sn4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2661] _cell_length_b [9.2661] _cell_length_c [3.4393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2Sn2Sb] _chemical_formula_sum '[Tl4 Sn4 Sb2]' _cell_volume [295.2996] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1292 0.3708 0.0000 1 Sn Sn1 4 0.1725 0.6725 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002999568
Na2Ga2Bi
data_[Na4Ga4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4494] _cell_length_b [8.4494] _cell_length_c [3.4516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Ga2Bi] _chemical_formula_sum '[Na4 Ga4 Bi2]' _cell_volume [246.4136] _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 0.1856 0.6856 0.5000 1 Ga Ga1 4 0.1106 0.3894 0.0000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003974447
LaNiBr2
data_[La2Ni2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.1966] _cell_length_b [3.8402] _cell_length_c [4.2708] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LaNiBr2] _chemical_formula_sum '[La2 Ni2 Br4]' _cell_volume [239.7322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.4179 0.0000 0.3983 1 Ni Ni1 2 0.2937 0.5000 0.3517 1 Br Br2 2 0.0177 0.0000 0.9963 1 Br Br3 2 0.2707 0.0000 0.7536 1 ]
ALEX_PBE
agm004982572
PmNd6ErTm2
data_[Pm4Nd24Er4Tm8] 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 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3340] _cell_length_b [15.2353] _cell_length_c [9.6226] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8816] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmNd6ErTm2] _chemical_formula_sum '[Pm4 Nd24 Er4 Tm8]' _cell_volume [1358.5367] _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 0.0302 0.7500 1 Nd Nd1 8 0.0621 0.1762 0.4447 1 Nd Nd2 8 0.0953 0.3895 0.6171 1 Nd Nd3 8 0.2169 0.2230 0.8141 1 Er Er4 4 0.0000 0.4115 0.2500 1 Tm Tm5 8 0.2487 0.4518 0.9510 1 ]
ALEX_PBE
agm001443721
AlInSnPb2
data_[Al1In1Sn1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7551] _cell_length_b [5.7551] _cell_length_c [5.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlInSnPb2] _chemical_formula_sum '[Al1 In1 Sn1 Pb2]' _cell_volume [171.3821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003685054
Tl(GaAg2)6
data_[Tl3Ga18Ag36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.1178] _cell_length_b [12.1178] _cell_length_c [8.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl(GaAg2)6] _chemical_formula_sum '[Tl3 Ga18 Ag36]' _cell_volume [1124.3773] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Ga Ga1 18 0.0629 0.5314 0.2411 1 Ag Ag2 18 0.0000 0.3837 0.5000 1 Ag Ag3 18 0.0820 0.1641 0.2879 1 ]
ALEX_PBE
agm005001251
La2GaHRu
data_[La4Ga2H2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3093] _cell_length_b [4.3142] _cell_length_c [8.2380] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2GaHRu] _chemical_formula_sum '[La4 Ga2 H2 Ru2]' _cell_volume [217.0804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2579 0.2500 0.5233 1 La La1 2 0.2665 0.2500 0.0828 1 Ga Ga2 2 0.1868 0.7500 0.7899 1 Ru Ru3 2 0.0481 0.7500 0.2641 1 H H4 2 0.3381 0.7500 0.3178 1 ]
ALEX_SCAN
agm001417380
UCo
data_[U2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.1511] _cell_length_b [3.0027] _cell_length_c [4.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [UCo] _chemical_formula_sum '[U2 Co2]' _cell_volume [60.5111] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.2500 0.5000 0.3149 1 Co Co1 2 0.2500 0.0000 0.8324 1 ]
ALEX_PBE
agm002162513
MnPd5
data_[Mn3Pd15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [4.7489] _cell_length_b [4.7489] _cell_length_c [13.5692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [MnPd5] _chemical_formula_sum '[Mn3 Pd15]' _cell_volume [265.0200] _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 [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Pd Pd1 9 0.0000 0.3381 0.0000 1 Pd Pd2 6 0.0000 0.0000 0.1651 1 ]
ALEX_PBE
agm003723949
DyHgI3
data_[Dy6Hg6I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6700] _cell_length_b [7.6700] _cell_length_c [31.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [DyHgI3] _chemical_formula_sum '[Dy6 Hg6 I18]' _cell_volume [1616.3685] _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 [ Dy Dy0 6 0.0000 0.0000 0.1667 1 Hg Hg1 6 0.0000 0.0000 0.3366 1 I I2 18 0.0002 0.6441 0.5559 1 ]
ALEX_PBE
agm001347135
NdEuCuHg
data_[Nd4Eu4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5078] _cell_length_b [7.5078] _cell_length_c [7.5078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdEuCuHg] _chemical_formula_sum '[Nd4 Eu4 Cu4 Hg4]' _cell_volume [423.1966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001024357
BIrRh
data_[B4Ir4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0068] _cell_length_b [2.8357] _cell_length_c [5.6522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BIrRh] _chemical_formula_sum '[B4 Ir4 Rh4]' _cell_volume [144.3600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.1940 0.2500 0.3578 1 Ir Ir1 4 0.1168 0.7500 0.0928 1 Rh Rh2 4 0.1145 0.7500 0.6128 1 ]
ALEX_SCAN
agm002335553
Tm6CuPb2
data_[Tm6Cu1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.5080] _cell_length_b [8.5080] _cell_length_c [3.6724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm6CuPb2] _chemical_formula_sum '[Tm6 Cu1 Pb2]' _cell_volume [230.2125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.3939 0.5000 1 Tm Tm1 3 0.0000 0.7562 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm003322519
Pu7(GaRu)2
data_[Pu14Ga4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7098] _cell_length_b [8.8073] _cell_length_c [5.4662] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu7(GaRu)2] _chemical_formula_sum '[Pu14 Ga4 Ru4]' _cell_volume [453.0605] _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 8 0.2031 0.1860 0.6987 1 Pu Pu1 4 0.0160 0.5000 0.7718 1 Pu Pu2 2 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.0000 0.1726 0.0000 1 Ru Ru4 4 0.2308 0.0000 0.2240 1 ]
OQMD
1037138
BaCdSeO
data_[Ba4Cd4Se4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7127] _cell_length_b [15.6026] _cell_length_c [6.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaCdSeO] _chemical_formula_sum '[Ba4 Cd4 Se4 O4]' _cell_volume [364.4358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3607 0.2500 1 Cd Cd1 4 0.0000 0.0607 0.2500 1 Se Se2 4 0.0000 0.3074 0.7500 1 O O3 4 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-356099
Co2As
data_[Co2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.5973] _cell_length_b [3.5973] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Co2As] _chemical_formula_sum '[Co2 As1]' _cell_volume [59.3031] _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 [ Co Co0 2 0.3333 0.6667 0.0000 1 As As1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002736001
Ag2TeSe
data_[Ag8Te4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0941] _cell_length_b [7.0941] _cell_length_c [7.0941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ag2TeSe] _chemical_formula_sum '[Ag8 Te4 Se4]' _cell_volume [357.0244] _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 [ Ag Ag0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001275654
NdLuBi
data_[Nd1Lu1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.2184] _cell_length_b [5.2184] _cell_length_c [4.0467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdLuBi] _chemical_formula_sum '[Nd1 Lu1 Bi1]' _cell_volume [95.4347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.6667 0.3333 0.6469 1 Lu Lu1 1 0.0000 0.0000 0.1229 1 Bi Bi2 1 0.3333 0.6667 0.2302 1 ]
ALEX_PBE
agm004168999
Co2ReRh
data_[Co6Re3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.6800] _cell_length_b [2.6800] _cell_length_c [25.1708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Co2ReRh] _chemical_formula_sum '[Co6 Re3 Rh3]' _cell_volume [156.5608] _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 [ Co Co0 3 0.0000 0.0000 0.2533 1 Co Co1 3 0.0000 0.0000 0.9963 1 Re Re2 3 0.0000 0.0000 0.5021 1 Rh Rh3 3 0.0000 0.0000 0.7483 1 ]
ALEX_PBE
agm002410281
NaZn3B
data_[Na1Zn3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2724] _cell_length_b [4.2724] _cell_length_c [4.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaZn3B] _chemical_formula_sum '[Na1 Zn3 B1]' _cell_volume [77.9880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 B B2 1 0.5000 0.5000 0.5000 1 ]
OQMD
69568
Zn4P6SeN12
data_[Zn8P12Se2N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.2423] _cell_length_b [8.2423] _cell_length_c [8.2423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Zn4P6SeN12] _chemical_formula_sum '[Zn8 P12 Se2 N24]' _cell_volume [559.9461] _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 [ Zn Zn0 8 0.1707 0.1707 0.8293 1 P P1 12 0.0000 0.2500 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 N N3 24 0.0877 0.3591 0.3591 1 ]