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8.78k
ALEX_PBE
agm003821061
Sb2RuAu
data_[Sb6Ru3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4305] _cell_length_b [3.4305] _cell_length_c [24.3794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sb2RuAu] _chemical_formula_sum '[Sb6 Ru3 Au3]' _cell_volume [248.4614] _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 [ Sb Sb0 6 0.0000 0.0000 0.2569 1 Ru Ru1 3 -0.0000 -0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001671144
SrBeAg2Hg
data_[Sr1Be1Ag2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8100] _cell_length_b [4.8100] _cell_length_c [4.7639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrBeAg2Hg] _chemical_formula_sum '[Sr1 Be1 Ag2 Hg1]' _cell_volume [110.2169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005450877
Li4MoAu
data_[Li16Mo4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0137] _cell_length_b [7.0137] _cell_length_c [7.0137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MoAu] _chemical_formula_sum '[Li16 Mo4 Au4]' _cell_volume [345.0125] _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 16 0.1247 0.1247 0.8753 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005536366
Ba8In3
data_[Ba8In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [8.4810] _cell_length_b [8.4810] _cell_length_c [8.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba8In3] _chemical_formula_sum '[Ba8 In3]' _cell_volume [610.0061] _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 8 0.2424 0.7576 0.2424 1 In In1 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001352232
TbAgHgPd
data_[Tb4Ag4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9112] _cell_length_b [6.9112] _cell_length_c [6.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbAgHgPd] _chemical_formula_sum '[Tb4 Ag4 Hg4 Pd4]' _cell_volume [330.1118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
OQMD
880020
KLiTm
data_[K4Li4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8022] _cell_length_b [7.8022] _cell_length_c [7.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLiTm] _chemical_formula_sum '[K4 Li4 Tm4]' _cell_volume [474.9617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Tm Tm2 4 0.0000 0.0000 0.5000 1 ]
OQMD
547755
PaSnBi2
data_[Pa4Sn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7449] _cell_length_b [7.7449] _cell_length_c [7.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaSnBi2] _chemical_formula_sum '[Pa4 Sn4 Bi8]' _cell_volume [464.5696] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005088498
KBaVF6
data_[K1Ba1V1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.8354] _cell_length_b [5.8354] _cell_length_c [4.6241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KBaVF6] _chemical_formula_sum '[K1 Ba1 V1 F6]' _cell_volume [136.3622] _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 0.0000 0.0000 0.7184 1 Ba Ba1 1 0.3333 0.6667 0.1586 1 V V2 1 0.6667 0.3333 0.4548 1 F F3 3 0.0029 0.5015 0.6750 1 F F4 3 0.3427 0.1713 0.2155 1 ]
ALEX_PBE
agm004706377
Rb4CaMg3Cl12
data_[Rb8Ca2Mg6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.3062] _cell_length_b [10.3062] _cell_length_c [10.3062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Rb4CaMg3Cl12] _chemical_formula_sum '[Rb8 Ca2 Mg6 Cl24]' _cell_volume [1094.6991] _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 8 0.2500 0.2500 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.5000 1 Cl Cl3 12 0.0000 0.0000 0.2608 1 Cl Cl4 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005468743
TaBe4Cd
data_[Ta4Be16Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5770] _cell_length_b [6.5770] _cell_length_c [6.5770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaBe4Cd] _chemical_formula_sum '[Ta4 Be16 Cd4]' _cell_volume [284.4979] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Be Be1 16 0.1310 0.1310 0.6310 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003657517
Pm5ScSb4
data_[Pm10Sc2Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8708] _cell_length_b [4.3261] _cell_length_c [8.4931] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5ScSb4] _chemical_formula_sum '[Pm10 Sc2 Sb8]' _cell_volume [669.9402] _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 0.1672 0.0000 0.8234 1 Pm Pm1 4 0.1730 0.0000 0.3501 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Sb Sb4 4 0.0036 0.0000 0.2396 1 Sb Sb5 4 0.1630 0.5000 0.0835 1 ]
ALEX_PBE
agm003927858
ZrSi2Ir
data_[Zr2Si4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.6963] _cell_length_b [3.1719] _cell_length_c [4.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrSi2Ir] _chemical_formula_sum '[Zr2 Si4 Ir2]' _cell_volume [128.9851] _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 0.0022 0.5000 0.5285 1 Si Si1 2 0.0016 0.0000 0.0147 1 Si Si2 2 0.2608 0.0000 0.7929 1 Ir Ir3 2 0.2354 0.5000 0.1638 1 ]
ALEX_PBE
agm004814678
Sm4SiSe2S
data_[Sm4Si1Se2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1462] _cell_length_b [4.1403] _cell_length_c [7.2764] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sm4SiSe2S] _chemical_formula_sum '[Sm4 Si1 Se2 S1]' _cell_volume [203.1668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2468 0.0000 0.7325 1 Sm Sm1 2 0.2564 0.5000 0.2644 1 Si Si2 1 0.5000 0.0000 0.5000 1 Se Se3 1 0.0000 0.0000 0.0000 1 Se Se4 1 0.5000 0.5000 0.0000 1 S S5 1 0.0000 0.5000 0.5000 1 ]
OQMD
1142604
TaCd2Au
data_[Ta4Cd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7230] _cell_length_b [6.7230] _cell_length_c [6.7230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCd2Au] _chemical_formula_sum '[Ta4 Cd8 Au4]' _cell_volume [303.8645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006057016
Cd3GaTe4
data_[Cd3Ga1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.6121] _cell_length_b [6.6121] _cell_length_c [6.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [Cd3GaTe4] _chemical_formula_sum '[Cd3 Ga1 Te4]' _cell_volume [289.0850] _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 3 0.0000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Te Te2 4 0.2468 0.7532 0.7532 1 ]
ALEX_PBE
agm003894980
AsAuSe
data_[As2Au2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4077] _cell_length_b [3.4077] _cell_length_c [10.3225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AsAuSe] _chemical_formula_sum '[As2 Au2 Se2]' _cell_volume [119.8657] _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 [ As As0 2 0.0000 0.0000 0.0057 1 Au Au1 2 0.0000 0.0000 0.3466 1 Se Se2 2 0.0000 0.0000 0.6477 1 ]
ALEX_PBE
agm003313542
Y5(ErTm)2
data_[Y20Er8Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [17.9768] _cell_length_b [5.7387] _cell_length_c [13.4649] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Y5(ErTm)2] _chemical_formula_sum '[Y20 Er8 Tm8]' _cell_volume [1152.8946] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0255 0.1727 0.6456 1 Y Y1 4 0.0506 0.5953 0.8410 1 Y Y2 4 0.1240 0.0425 0.2941 1 Y Y3 4 0.1637 0.5325 0.4567 1 Y Y4 4 0.2004 0.0677 0.9233 1 Er Er5 4 0.2186 0.5467 0.7724 1 Er Er6 2 0.0000 0.0586 0.0000 1 Er Er7 2 0.0000 0.6765 0.5000 1 Tm Tm8 4 0.1319 0.5533 0.1425 1 Tm Tm9 4 0.1769 0.0357 0.5960 1 ]
ALEX_SCAN
agm002135753
ZrAl
data_[Zr1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3509] _cell_length_b [3.3509] _cell_length_c [3.3509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrAl] _chemical_formula_sum '[Zr1 Al1]' _cell_volume [37.6263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001003400
TiPbAu
data_[Ti2Pb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2803] _cell_length_b [3.2803] _cell_length_c [14.2651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TiPbAu] _chemical_formula_sum '[Ti2 Pb2 Au2]' _cell_volume [132.9300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3333 0.6667 0.3613 1 Pb Pb1 2 0.0000 0.0000 0.1930 1 Au Au2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002802629
Ba2MnBe
data_[Ba8Mn4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.7139] _cell_length_b [11.7139] _cell_length_c [4.4960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2MnBe] _chemical_formula_sum '[Ba8 Mn4 Be4]' _cell_volume [616.9148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0637 0.2500 0.1250 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001459377
BaCrGe2Pd
data_[Ba1Cr1Ge2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6560] _cell_length_b [5.6560] _cell_length_c [5.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCrGe2Pd] _chemical_formula_sum '[Ba1 Cr1 Ge2 Pd1]' _cell_volume [164.8798] _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 Cr Cr1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002844227
KZn2Au
data_[K4Zn8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.0455] _cell_length_b [5.0455] _cell_length_c [18.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KZn2Au] _chemical_formula_sum '[K4 Zn8 Au4]' _cell_volume [461.5057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.0000 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004770417
Cs2MnBiTe4
data_[Cs16Mn8Bi8Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.0038] _cell_length_b [16.0285] _cell_length_c [25.1305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2MnBiTe4] _chemical_formula_sum '[Cs16 Mn8 Bi8 Te32]' _cell_volume [2821.1474] _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 [ Cs Cs0 16 0.0000 0.0000 0.1872 1 Mn Mn1 8 0.0000 0.0000 0.5000 1 Bi Bi2 8 0.0000 0.0000 0.0000 1 Te Te3 32 0.0227 0.1521 0.6839 1 ]
ALEX_PBE
agm006010477
Zn10PtAu4
data_[Zn30Pt3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4595] _cell_length_b [4.4595] _cell_length_c [48.6114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zn10PtAu4] _chemical_formula_sum '[Zn30 Pt3 Au12]' _cell_volume [837.2061] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 6 0.0000 0.0000 0.0525 1 Zn Zn1 6 0.0000 0.0000 0.1452 1 Zn Zn2 6 0.0000 0.0000 0.2552 1 Zn Zn3 6 0.0000 0.0000 0.3429 1 Zn Zn4 6 0.0000 0.0000 0.4539 1 Pt Pt5 3 0.0000 0.0000 0.0000 1 Au Au6 6 0.0000 0.0000 0.2002 1 Au Au7 6 0.0000 0.0000 0.3990 1 ]
QE_TB
JQE-247446
BeRuPb
data_[Be1Ru1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7823] _cell_length_b [3.7823] _cell_length_c [2.6880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BeRuPb] _chemical_formula_sum '[Be1 Ru1 Pb1]' _cell_volume [33.3022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.3333 0.6667 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm005590592
Tb2(Dy2Sc)3
data_[Tb2Dy6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0137] _cell_length_b [7.7467] _cell_length_c [7.7657] _cell_angle_alpha [107.5744] _cell_angle_beta [105.0544] _cell_angle_gamma [97.4884] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb2(Dy2Sc)3] _chemical_formula_sum '[Tb2 Dy6 Sc3]' _cell_volume [324.3812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3640 0.2683 0.4533 1 Dy Dy1 2 0.0916 0.8221 0.3605 1 Dy Dy2 2 0.1820 0.6450 0.7318 1 Dy Dy3 2 0.2747 0.4527 0.0898 1 Sc Sc4 2 0.4547 0.0887 0.8236 1 Sc Sc5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001504443
Cr2ReSiB
data_[Cr2Re1Si1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8759] _cell_length_b [3.8759] _cell_length_c [4.0778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2ReSiB] _chemical_formula_sum '[Cr2 Re1 Si1 B1]' _cell_volume [61.2603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004897664
CsTl(AgBr4)2
data_[Cs2Tl2Ag4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.0665] _cell_length_b [6.0665] _cell_length_c [30.3777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [CsTl(AgBr4)2] _chemical_formula_sum '[Cs2 Tl2 Ag4 Br16]' _cell_volume [1117.9734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 Br Br4 8 0.0009 0.2621 0.0683 1 Br Br5 8 0.2431 0.2542 0.3029 1 ]
ALEX_PBE
agm002760741
SrICl2
data_[Sr3I3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [36.5999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrICl2] _chemical_formula_sum '[Sr3 I3 Cl6]' _cell_volume [586.2308] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 I I1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.1260 1 ]
ALEX_PBE
agm003773506
HfScCl6
data_[Hf2Sc2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1806] _cell_length_b [12.8975] _cell_length_c [6.1800] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4293] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfScCl6] _chemical_formula_sum '[Hf2 Sc2 Cl12]' _cell_volume [464.5783] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2466 0.3627 0.7470 1 Cl Cl3 4 0.2453 0.5000 0.2552 1 ]
MP
mp-3915
BaHgO2
data_[Ba3Hg3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2024] _cell_length_b [4.2024] _cell_length_c [19.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaHgO2] _chemical_formula_sum '[Ba3 Hg3 O6]' _cell_volume [300.5663] _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 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1018 1 ]
ALEX_PBE
agm006007894
Li5SiPt2
data_[Li10Si2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4369] _cell_length_b [4.4369] _cell_length_c [16.1854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Li5SiPt2] _chemical_formula_sum '[Li10 Si2 Pt4]' _cell_volume [275.9353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.1466 1 Li Li1 4 0.3333 0.6667 0.5541 1 Li Li2 2 0.3333 0.6667 0.7500 1 Si Si3 2 0.3333 0.6667 0.2500 1 Pt Pt4 4 0.3333 0.6667 0.1116 1 ]
ALEX_SCAN
agm002370636
CrIr5
data_[Cr2Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7939] _cell_length_b [11.3581] _cell_length_c [3.7986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CrIr5] _chemical_formula_sum '[Cr2 Ir10]' _cell_volume [163.6857] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.0000 1 Ir Ir1 4 0.0000 0.1618 0.0000 1 Ir Ir2 4 0.0000 0.3359 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001537520
SrCaSc2Bi
data_[Sr1Ca1Sc2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3003] _cell_length_b [5.3003] _cell_length_c [5.9615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCaSc2Bi] _chemical_formula_sum '[Sr1 Ca1 Sc2 Bi1]' _cell_volume [167.4779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002811377
CaCrCd2
data_[Ca4Cr4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5175] _cell_length_b [4.5175] _cell_length_c [20.8147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaCrCd2] _chemical_formula_sum '[Ca4 Cr4 Cd8]' _cell_volume [424.7796] _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 0.5000 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2031 0.2500 0.1250 1 ]
ALEX_PBE
agm003614540
YTmTe2
data_[Y2Tm2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.4441] _cell_length_b [9.6609] _cell_length_c [6.8208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [YTmTe2] _chemical_formula_sum '[Y2 Tm2 Te4]' _cell_volume [292.8465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.4143 0.9451 1 Tm Tm1 2 0.0000 0.8219 0.7863 1 Te Te2 2 0.0000 0.0870 0.0354 1 Te Te3 2 0.0000 0.6783 0.1665 1 ]
ALEX_PBE
agm005953518
CaLa3Au4
data_[Ca2La6Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2957] _cell_length_b [5.2957] _cell_length_c [15.0888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaLa3Au4] _chemical_formula_sum '[Ca2 La6 Au8]' _cell_volume [423.1604] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.2556 1 La La2 2 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.5000 0.1247 1 ]
ALEX_PBE
agm001600647
Mg2BAsOs
data_[Mg2B1As1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4607] _cell_length_b [4.4607] _cell_length_c [4.0329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2BAsOs] _chemical_formula_sum '[Mg2 B1 As1 Os1]' _cell_volume [80.2461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 B B1 1 0.0000 0.0000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003964918
TaPtCl2
data_[Ta1Pt1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9231] _cell_length_b [4.4228] _cell_length_c [5.3409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaPtCl2] _chemical_formula_sum '[Ta1 Pt1 Cl2]' _cell_volume [69.0494] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.0000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.0000 0.5000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002878900
Rb2TaPd
data_[Rb8Ta4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [12.7947] _cell_length_b [12.7947] _cell_length_c [5.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2TaPd] _chemical_formula_sum '[Rb8 Ta4 Pd4]' _cell_volume [827.0905] _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 0.0807 0.7500 0.1250 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002958976
Nb(CdB)2
data_[Nb2Cd4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2531] _cell_length_b [7.2531] _cell_length_c [2.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb(CdB)2] _chemical_formula_sum '[Nb2 Cd4 B4]' _cell_volume [148.7806] _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 [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.1294 0.3706 0.0000 1 B B2 4 0.1785 0.6785 0.5000 1 ]
ALEX_SCAN
agm002294827
Er2GaNi2
data_[Er4Ga2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1233] _cell_length_b [5.2267] _cell_length_c [7.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er2GaNi2] _chemical_formula_sum '[Er4 Ga2 Ni4]' _cell_volume [172.3004] _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 0.5000 0.2019 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.2325 0.5000 1 ]
QE_TB
JQE-554908
LaSe2
data_[La1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2991] _cell_length_b [4.3014] _cell_length_c [5.8656] _cell_angle_alpha [93.3378] _cell_angle_beta [107.2959] _cell_angle_gamma [111.2712] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaSe2] _chemical_formula_sum '[La1 Se2]' _cell_volume [94.8110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Se Se1 2 0.2379 0.5543 0.7422 1 ]
ALEX_PBE
agm005992256
La3PrZn3
data_[La12Pr4Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.4842] _cell_length_b [10.6152] _cell_length_c [7.3482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3PrZn3] _chemical_formula_sum '[La12 Pr4 Zn12]' _cell_volume [817.7909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2494 0.0000 1 La La1 4 0.2453 0.5000 0.0000 1 La La2 4 0.2466 0.5000 0.5000 1 Pr Pr3 4 0.0000 0.2442 0.5000 1 Zn Zn4 8 0.2500 0.2500 0.2527 1 Zn Zn5 4 0.0000 0.0000 0.2487 1 ]
ALEX_PBE
agm001491779
SrTa2MoAu
data_[Sr1Ta2Mo1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8740] _cell_length_b [4.8740] _cell_length_c [4.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTa2MoAu] _chemical_formula_sum '[Sr1 Ta2 Mo1 Au1]' _cell_volume [110.8610] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005493352
ZrRe3
data_[Zr2Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.1231] _cell_length_b [5.1231] _cell_length_c [5.1231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [ZrRe3] _chemical_formula_sum '[Zr2 Re6]' _cell_volume [134.4648] _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 0.0000 0.0000 0.0000 1 Re Re1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm004054529
CaAl2Cr
data_[Ca2Al4Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3618] _cell_length_b [4.9648] _cell_length_c [9.7731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaAl2Cr] _chemical_formula_sum '[Ca2 Al4 Cr2]' _cell_volume [163.1180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.4976 1 Al Al1 2 0.0000 0.0000 0.7221 1 Al Al2 2 0.0000 0.5000 0.0043 1 Cr Cr3 2 0.0000 0.0000 0.2761 1 ]
ALEX_PBE
agm002302030
CsY(AsO4)2
data_[Cs1Y1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9001] _cell_length_b [5.9001] _cell_length_c [8.6120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CsY(AsO4)2] _chemical_formula_sum '[Cs1 Y1 As2 O8]' _cell_volume [259.6275] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.7798 1 O O3 6 0.1743 0.3486 0.8418 1 O O4 2 0.3333 0.6667 0.5797 1 ]
ALEX_PBE
agm001041253
SrGaI
data_[Sr4Ga4I4] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [12.9830] _cell_length_b [5.6044] _cell_length_c [5.6422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrGaI] _chemical_formula_sum '[Sr4 Ga4 I4]' _cell_volume [410.5343] _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 0.3487 0.0000 0.2971 1 Ga Ga1 2 0.0000 0.0000 0.3796 1 Ga Ga2 2 0.5000 0.0000 0.7973 1 I I3 4 0.1787 0.0000 0.7812 1 ]
ALEX_PBE
agm005029159
CsLiGeS3
data_[Cs4Li4Ge4S12] 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 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7905] _cell_length_b [8.2220] _cell_length_c [9.0979] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1805] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsLiGeS3] _chemical_formula_sum '[Cs4 Li4 Ge4 S12]' _cell_volume [738.1545] _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 0.2265 0.5000 0.6425 1 Li Li1 4 0.0000 0.3142 0.0000 1 Ge Ge2 4 0.1393 0.0000 0.7918 1 S S3 8 0.0430 0.2246 0.7769 1 S S4 4 0.1829 0.5000 0.2188 1 ]
ALEX_PBE
agm003000820
Na2TiHg2
data_[Na4Ti2Hg4] 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 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3959] _cell_length_b [7.3959] _cell_length_c [4.7229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2TiHg2] _chemical_formula_sum '[Na4 Ti2 Hg4]' _cell_volume [258.3429] _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 0.1661 0.6661 0.5000 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.1445 0.3555 0.0000 1 ]
ALEX_PBE
agm003494837
Rb2NdI6
data_[Rb2Nd1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.5232] _cell_length_b [9.5232] _cell_length_c [4.9302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Rb2NdI6] _chemical_formula_sum '[Rb2 Nd1 I6]' _cell_volume [387.2204] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.2349 0.5000 1 I I3 3 0.0000 0.6430 0.0000 1 ]
OQMD
1283702
Li(GaO2)2
data_[Li8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3093] _cell_length_b [8.3093] _cell_length_c [8.3093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Li(GaO2)2] _chemical_formula_sum '[Li8 Ga16 O32]' _cell_volume [573.7210] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.0000 0.5000 1 Ga Ga1 16 0.1250 0.1250 0.1250 1 O O2 32 0.1145 0.1145 0.8855 1 ]
ALEX_PBE
agm001383914
PmScAlIr
data_[Pm4Sc4Al4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9309] _cell_length_b [6.9309] _cell_length_c [6.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmScAlIr] _chemical_formula_sum '[Pm4 Sc4 Al4 Ir4]' _cell_volume [332.9474] _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 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
OQMD
753675
Mg3W
data_[Mg6W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8244] _cell_length_b [5.9122] _cell_length_c [5.2971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Mg3W] _chemical_formula_sum '[Mg6 W2]' _cell_volume [151.0894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2472 0.1621 1 Mg Mg1 2 0.0000 0.5000 0.6490 1 W W2 2 0.0000 0.0000 0.6526 1 ]
OQMD
1278644
K2SiBr6
data_[K8Si4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4384] _cell_length_b [10.4384] _cell_length_c [10.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2SiBr6] _chemical_formula_sum '[K8 Si4 Br24]' _cell_volume [1137.3798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Br Br2 24 0.0000 0.0000 0.2330 1 ]
ALEX_PBE
agm005467382
Y4AgRu
data_[Y16Ag4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5415] _cell_length_b [8.5415] _cell_length_c [8.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4AgRu] _chemical_formula_sum '[Y16 Ag4 Ru4]' _cell_volume [623.1605] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1239 0.3761 0.6239 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003144842
CsNbSe3
data_[Cs4Nb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.1244] _cell_length_b [6.1244] _cell_length_c [16.3668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CsNbSe3] _chemical_formula_sum '[Cs4 Nb4 Se12]' _cell_volume [613.8922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3840 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.7500 1 Se Se3 8 0.0000 0.2191 0.8539 1 Se Se4 4 0.0000 0.5000 0.0210 1 ]
ALEX_PBE
agm004877540
BaNd(SeO4)2
data_[Ba1Nd1Se2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8606] _cell_length_b [5.8606] _cell_length_c [7.9100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaNd(SeO4)2] _chemical_formula_sum '[Ba1 Nd1 Se2 O8]' _cell_volume [235.2859] _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 Nd Nd1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.3333 0.6667 0.7690 1 O O3 6 0.1682 0.3364 0.7052 1 O O4 2 0.3333 0.6667 0.9806 1 ]
ALEX_PBE
agm003564440
PmPr5Mg3
data_[Pm2Pr10Mg6] 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 [P6_3/mcm] _cell_length_a [9.7156] _cell_length_b [9.7156] _cell_length_c [7.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [PmPr5Mg3] _chemical_formula_sum '[Pm2 Pr10 Mg6]' _cell_volume [583.0967] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.3332 0.7500 1 Pr Pr1 4 0.3333 0.6667 0.5000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Mg Mg3 6 0.0000 0.3315 0.2500 1 ]
ALEX_PBE
agm003429053
LiSm2O3
data_[Li2Sm4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3438] _cell_length_b [3.6715] _cell_length_c [12.7618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiSm2O3] _chemical_formula_sum '[Li2 Sm4 O6]' _cell_volume [156.6748] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.3598 1 O O2 4 0.0000 0.0000 0.1724 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002791133
AlCdSi2
data_[Al4Cd4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.3399] _cell_length_b [6.3399] _cell_length_c [9.7678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCdSi2] _chemical_formula_sum '[Al4 Cd4 Si8]' _cell_volume [392.6077] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.2280 0.2500 0.6250 1 ]
ALEX_PBE
agm005407820
Cu3Au2
data_[Cu3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2785] _cell_length_b [4.2785] _cell_length_c [5.2448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cu3Au2] _chemical_formula_sum '[Cu3 Au2]' _cell_volume [83.1459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.3333 0.6667 0.3515 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Au Au2 2 0.3333 0.6667 0.8350 1 ]
ALEX_SCAN
agm002673058
TiZnF2
data_[Ti4Zn4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8276] _cell_length_b [5.8276] _cell_length_c [5.8276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiZnF2] _chemical_formula_sum '[Ti4 Zn4 F8]' _cell_volume [197.9146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005091096
NaBiPbCl6
data_[Na2Bi2Pb2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.2395] _cell_length_b [7.2395] _cell_length_c [12.4426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaBiPbCl6] _chemical_formula_sum '[Na2 Bi2 Pb2 Cl12]' _cell_volume [564.7478] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.3333 0.6667 0.7500 1 Pb Pb2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0193 0.3540 0.6257 1 ]
ALEX_PBE
agm005919349
DyGa9Co2
data_[Dy4Ga36Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [10.8849] _cell_length_b [10.8849] _cell_length_c [6.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [DyGa9Co2] _chemical_formula_sum '[Dy4 Ga36 Co8]' _cell_volume [781.8508] _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 Ga Ga1 32 0.1195 0.1897 0.8039 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Co Co3 8 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm004779610
PrNd2SmS4
data_[Pr1Nd2Sm1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0496] _cell_length_b [4.0317] _cell_length_c [7.0695] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1135] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrNd2SmS4] _chemical_formula_sum '[Pr1 Nd2 Sm1 S4]' _cell_volume [189.8537] _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 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.5000 0.5000 1 Sm Sm3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2497 0.0000 0.7459 1 S S5 2 0.2529 0.5000 0.2550 1 ]
ALEX_PBE
agm003742870
KBiCl4
data_[K2Bi2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8283] _cell_length_b [6.9800] _cell_length_c [7.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KBiCl4] _chemical_formula_sum '[K2 Bi2 Cl8]' _cell_volume [399.3461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Bi Bi1 2 0.5000 0.0000 0.5000 1 Cl Cl2 4 0.1798 0.6365 0.8882 1 Cl Cl3 4 0.3792 0.1819 0.7867 1 ]
ALEX_PBE
agm005996616
K4AgHg2
data_[K8Ag2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9363] _cell_length_b [5.9363] _cell_length_c [18.5856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K4AgHg2] _chemical_formula_sum '[K8 Ag2 Hg4]' _cell_volume [567.2051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.3333 0.6667 0.3628 1 K K1 2 0.0000 0.0000 0.0000 1 K K2 2 0.3333 0.6667 0.7500 1 Ag Ag3 2 0.0000 0.0000 0.2500 1 Hg Hg4 4 0.3333 0.6667 0.5478 1 ]
QE_TB
JQE-831397
WCl4
data_[W4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [16.9337] _cell_length_b [16.9337] _cell_length_c [16.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [WCl4] _chemical_formula_sum '[W4 Cl16]' _cell_volume [4855.7177] _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 [ W W0 4 0.0000 0.0000 0.0000 1 Cl Cl1 16 0.0796 0.0796 0.0796 1 ]
OQMD
497594
ThZrPb2
data_[Th4Zr4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5731] _cell_length_b [7.5731] _cell_length_c [7.5731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThZrPb2] _chemical_formula_sum '[Th4 Zr4 Pb8]' _cell_volume [434.3333] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
OQMD
923100
ScNbSn
data_[Sc4Nb4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6069] _cell_length_b [6.6069] _cell_length_c [6.6069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNbSn] _chemical_formula_sum '[Sc4 Nb4 Sn4]' _cell_volume [288.4038] _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 Nb Nb1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005809425
Ho12Tm2Th
data_[Ho24Tm4Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.3619] _cell_length_b [6.3619] _cell_length_c [24.6592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Ho12Tm2Th] _chemical_formula_sum '[Ho24 Tm4 Th2]' _cell_volume [998.0456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1689 0.3311 0.4385 1 Ho Ho1 8 0.2495 0.2505 0.8898 1 Ho Ho2 4 0.0000 0.0000 0.2143 1 Ho Ho3 4 0.0000 0.0000 0.3390 1 Tm Tm4 4 0.0000 0.5000 0.2762 1 Th Th5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003699895
Rb(Dy3Se4)2
data_[Rb1Dy6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.0216] _cell_length_b [11.0216] _cell_length_c [4.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Rb(Dy3Se4)2] _chemical_formula_sum '[Rb1 Dy6 Se8]' _cell_volume [438.5923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Dy Dy1 6 0.1381 0.6561 0.2498 1 Se Se2 6 0.0449 0.3574 0.2504 1 Se Se3 2 0.3333 0.6667 0.7496 1 ]
QE_TB
JQE-331991
Cd2Ga
data_[Cd4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9031] _cell_length_b [4.0373] _cell_length_c [8.8172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cd2Ga] _chemical_formula_sum '[Cd4 Ga2]' _cell_volume [103.3433] _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 [ Cd Cd0 4 0.0000 0.0000 0.3351 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004626963
La6AgS2Br3
data_[La12Ag2S4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2202] _cell_length_b [12.5187] _cell_length_c [7.9659] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3980] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6AgS2Br3] _chemical_formula_sum '[La12 Ag2 S4 Br6]' _cell_volume [687.0792] _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 8 0.2489 0.3223 0.7793 1 La La1 4 0.2164 0.5000 0.2144 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0000 0.3319 0.0000 1 Br Br4 4 0.0000 0.1572 0.5000 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001048802
CsLiN
data_[Cs4Li4N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3065] _cell_length_b [3.9198] _cell_length_c [10.5940] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsLiN] _chemical_formula_sum '[Cs4 Li4 N4]' _cell_volume [337.2373] _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 0.0637 0.0000 0.2608 1 Li Li1 4 0.1943 0.0000 0.0037 1 N N2 4 0.0794 0.5000 0.0002 1 ]
ALEX_SCAN
agm004400463
CdCuTe2
data_[Cd2Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6906] _cell_length_b [3.9925] _cell_length_c [12.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdCuTe2] _chemical_formula_sum '[Cd2 Cu2 Te4]' _cell_volume [187.6796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.5495 1 Cu Cu1 2 0.0000 0.5000 0.2875 1 Te Te2 2 0.0000 0.0000 0.9412 1 Te Te3 2 0.0000 0.5000 0.7218 1 ]
ALEX_PBE
agm004150606
BaTl2Mo
data_[Ba3Tl6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3616] _cell_length_b [3.3616] _cell_length_c [32.1977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaTl2Mo] _chemical_formula_sum '[Ba3 Tl6 Mo3]' _cell_volume [315.0995] _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 3 0.0000 0.0000 0.5000 1 Tl Tl1 6 0.0000 0.0000 0.2623 1 Mo Mo2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005708594
Mg3(InCu2)4
data_[Mg6In8Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.4501] _cell_length_b [8.4501] _cell_length_c [8.1118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Mg3(InCu2)4] _chemical_formula_sum '[Mg6 In8 Cu16]' _cell_volume [501.6141] _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 6 0.0362 0.5181 0.2038 1 In In1 6 0.1814 0.8186 0.9427 1 In In2 2 0.3333 0.6667 0.4403 1 Cu Cu3 6 0.1194 0.2388 0.2657 1 Cu Cu4 6 0.1692 0.3385 0.5934 1 Cu Cu5 2 0.0000 0.0000 0.0167 1 Cu Cu6 2 0.3333 0.6667 0.7613 1 ]
ALEX_PBE
agm003468563
Pr2IrO5
data_[Pr4Ir2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.5930] _cell_length_b [5.5930] _cell_length_c [7.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pr2IrO5] _chemical_formula_sum '[Pr4 Ir2 O10]' _cell_volume [220.3046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.2531 1 Ir Ir1 2 0.0000 0.0000 0.9775 1 O O2 8 0.2497 0.2497 0.9979 1 O O3 2 0.0000 0.0000 0.2476 1 ]
ALEX_PBE
agm002854328
Mn2PtBr
data_[Mn8Pt4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8368] _cell_length_b [6.8368] _cell_length_c [7.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2PtBr] _chemical_formula_sum '[Mn8 Pt4 Br4]' _cell_volume [343.3185] _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 [ Mn Mn0 8 0.2356 0.7500 0.1250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005570813
Cs2Tl2I7
data_[Cs4Tl4I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9131] _cell_length_b [19.3570] _cell_length_c [10.3340] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2Tl2I7] _chemical_formula_sum '[Cs4 Tl4 I14]' _cell_volume [1348.4519] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.3203 0.1300 0.5451 1 Tl Tl1 4 0.1917 0.6189 0.3868 1 I I2 4 0.0838 0.2300 0.2295 1 I I3 4 0.2622 0.5638 0.1307 1 I I4 4 0.4670 0.1770 0.9278 1 I I5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005193029
TcNiIrPt
data_[Tc1Ni1Ir1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7207] _cell_length_b [2.7207] _cell_length_c [7.5342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TcNiIrPt] _chemical_formula_sum '[Tc1 Ni1 Ir1 Pt1]' _cell_volume [55.7705] _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 [ Tc Tc0 1 0.5000 0.5000 0.3288 1 Ni Ni1 1 0.5000 0.5000 0.8166 1 Ir Ir2 1 0.0000 0.0000 0.5748 1 Pt Pt3 1 0.0000 0.0000 0.0645 1 ]
ALEX_PBE
agm003888240
HgAs2Cl
data_[Hg3As6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2311] _cell_length_b [3.2311] _cell_length_c [28.0128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HgAs2Cl] _chemical_formula_sum '[Hg3 As6 Cl3]' _cell_volume [253.2662] _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 [ Hg Hg0 3 0.0000 0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2525 1 Cl Cl2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm006001295
Tl(IBr3)3
data_[Tl4I12Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [21.9017] _cell_length_b [8.5167] _cell_length_c [16.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [127.6025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Tl(IBr3)3] _chemical_formula_sum '[Tl4 I12 Br36]' _cell_volume [2459.1988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0039 0.3934 0.0056 1 I I1 4 0.0126 0.3019 0.7606 1 I I2 4 0.1966 0.2843 0.6181 1 I I3 4 0.2776 0.3187 0.3608 1 Br Br4 4 0.0422 0.3024 0.4503 1 Br Br5 4 0.1020 0.2046 0.9551 1 Br Br6 4 0.1343 0.2782 0.7605 1 Br Br7 4 0.1345 0.2219 0.2052 1 Br Br8 4 0.2368 0.3020 0.4938 1 Br Br9 4 0.3383 0.2752 0.7847 1 Br Br10 4 0.3913 0.1787 0.2694 1 Br Br11 4 0.4170 0.1058 0.0628 1 Br Br12 4 0.4230 0.3992 0.5158 1 ]
ALEX_PBE
agm002509747
K3LiOs
data_[K3Li1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.2618] _cell_length_b [6.2618] _cell_length_c [6.2618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3LiOs] _chemical_formula_sum '[K3 Li1 Os1]' _cell_volume [245.5267] _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 3 0.0000 0.0000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005730312
Pm2TmTc
data_[Pm8Tm4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4183] _cell_length_b [9.4386] _cell_length_c [6.3591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pm2TmTc] _chemical_formula_sum '[Pm8 Tm4 Tc4]' _cell_volume [445.2505] _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 8 0.1776 0.5639 0.3339 1 Tm Tm1 4 0.0464 0.7500 0.8635 1 Tc Tc2 4 0.1100 0.2500 0.5337 1 ]
ALEX_PBE
agm004362176
KOs2Br
data_[K2Os4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.4998] _cell_length_b [2.9888] _cell_length_c [16.5147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [KOs2Br] _chemical_formula_sum '[K2 Os4 Br2]' _cell_volume [172.7450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.0000 0.4369 1 Os Os1 2 0.0000 0.0000 0.0994 1 Os Os2 2 0.5000 0.0000 0.6660 1 Br Br3 2 0.0000 0.0000 0.7985 1 ]
ALEX_PBE
agm001771337
AlBS2N
data_[Al1B1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2347] _cell_length_b [5.2347] _cell_length_c [2.6577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlBS2N] _chemical_formula_sum '[Al1 B1 S2 N1]' _cell_volume [72.8270] _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 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
OQMD
496500
Dy2BiRh
data_[Dy8Bi4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2867] _cell_length_b [7.2867] _cell_length_c [7.2867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2BiRh] _chemical_formula_sum '[Dy8 Bi4 Rh4]' _cell_volume [386.8901] _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 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004824076
DyPa(TlSe2)2
data_[Dy1Pa1Tl2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2293] _cell_length_b [4.1263] _cell_length_c [8.2745] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyPa(TlSe2)2] _chemical_formula_sum '[Dy1 Pa1 Tl2 Se4]' _cell_volume [236.8960] _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 [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.5000 0.5000 1 Tl Tl3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2341 0.5000 0.2039 1 Se Se5 2 0.2639 0.0000 0.7924 1 ]
ALEX_PBE
agm004999418
PrGaSeO2
data_[Pr4Ga4Se4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7494] _cell_length_b [11.6371] _cell_length_c [5.4893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrGaSeO2] _chemical_formula_sum '[Pr4 Ga4 Se4 O8]' _cell_volume [367.2706] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3774 0.7500 1 Ga Ga1 4 0.0000 0.0257 0.2500 1 Se Se2 4 0.0000 0.2406 0.2500 1 O O3 8 0.2374 0.0000 0.0000 1 ]
ALEX_PBE
agm001179324
SmYMg4
data_[Sm4Y4Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5812] _cell_length_b [8.5812] _cell_length_c [8.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmYMg4] _chemical_formula_sum '[Sm4 Y4 Mg16]' _cell_volume [631.8902] _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 Y Y1 4 0.0000 0.0000 0.0000 1 Mg Mg2 16 0.1251 0.1251 0.3749 1 ]
ALEX_PBE
agm003658300
Nb4S5O
data_[Nb8S10O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5938] _cell_length_b [3.2585] _cell_length_c [7.2064] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb4S5O] _chemical_formula_sum '[Nb8 S10 O2]' _cell_volume [353.3136] _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 [ Nb Nb0 4 0.0170 0.0000 0.7719 1 Nb Nb1 4 0.1469 0.5000 0.0345 1 S S2 4 0.1485 0.0000 0.3010 1 S S3 4 0.1824 0.0000 0.8027 1 S S4 2 0.0000 0.5000 0.5000 1 O O5 2 0.0000 0.5000 0.0000 1 ]
OQMD
744782
Zn2GaRe
data_[Zn8Ga4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1547] _cell_length_b [6.1547] _cell_length_c [6.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn2GaRe] _chemical_formula_sum '[Zn8 Ga4 Re4]' _cell_volume [233.1478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1346923
Zn3P4O13
data_[Zn6P8O26] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1656] _cell_length_b [7.3103] _cell_length_c [9.0716] _cell_angle_alpha [104.5473] _cell_angle_beta [105.1929] _cell_angle_gamma [91.1581] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Zn3P4O13] _chemical_formula_sum '[Zn6 P8 O26]' _cell_volume [441.9934] _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 2 0.2910 0.8095 0.4429 1 Zn Zn1 2 0.3053 0.4072 0.8832 1 Zn Zn2 2 0.4721 0.2663 0.2258 1 P P3 2 0.0203 0.3312 0.1076 1 P P4 2 0.0279 0.8837 0.6578 1 P P5 2 0.2994 0.3882 0.5080 1 P P6 2 0.3508 0.8390 0.1175 1 O O7 2 0.0190 0.1635 0.1913 1 O O8 2 0.0470 0.9286 0.3487 1 O O9 2 0.0581 0.4965 0.8094 1 O O10 2 0.0897 0.2842 0.4895 1 O O11 2 0.1234 0.7603 0.0625 1 O O12 2 0.2191 0.3577 0.0836 1 O O13 2 0.2413 0.8680 0.6667 1 O O14 2 0.2633 0.5336 0.4154 1 O O15 2 0.3613 0.0246 0.0761 1 O O16 2 0.3786 0.4739 0.6892 1 O O17 2 0.4102 0.2307 0.4297 1 O O18 2 0.4255 0.8442 0.2893 1 O O19 2 0.4485 0.6853 0.0141 1 ]
ALEX_PBE
agm001453296
NaTiP2Pt
data_[Na1Ti1P2Pt1] 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 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7055] _cell_length_b [4.7055] _cell_length_c [4.7490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTiP2Pt] _chemical_formula_sum '[Na1 Ti1 P2 Pt1]' _cell_volume [105.1495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005198791
CeNdAsSe
data_[Ce3Nd3As3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2341] _cell_length_b [4.2341] _cell_length_c [20.8500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeNdAsSe] _chemical_formula_sum '[Ce3 Nd3 As3 Se3]' _cell_volume [323.7093] _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 [ Ce Ce0 3 0.0000 0.0000 0.4466 1 Nd Nd1 3 0.0000 0.0000 0.9416 1 As As2 3 0.0000 0.0000 0.1931 1 Se Se3 3 0.0000 0.0000 0.6951 1 ]
ALEX_PBE
agm003017999
K(SiIr)2
data_[K2Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6355] _cell_length_b [7.6355] _cell_length_c [2.7597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K(SiIr)2] _chemical_formula_sum '[K2 Si4 Ir4]' _cell_volume [160.8891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.1460 0.6460 0.5000 1 Ir Ir2 4 0.1375 0.3625 0.0000 1 ]