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alldb_clean

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759
8.78k
OQMD
1125643
CdTcPd2
data_[Cd4Tc4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3877] _cell_length_b [6.3877] _cell_length_c [6.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTcPd2] _chemical_formula_sum '[Cd4 Tc4 Pd8]' _cell_volume [260.6337] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
OQMD
408382
CePa2Ga
data_[Ce4Pa8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3694] _cell_length_b [7.3694] _cell_length_c [7.3694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CePa2Ga] _chemical_formula_sum '[Ce4 Pa8 Ga4]' _cell_volume [400.2256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003289866
Pa3Bi4
data_[Pa12Bi16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4324] _cell_length_b [9.4324] _cell_length_c [9.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Pa3Bi4] _chemical_formula_sum '[Pa12 Bi16]' _cell_volume [839.1904] _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 12 0.0000 0.2500 0.3750 1 Bi Bi1 16 0.0787 0.0787 0.0787 1 ]
ALEX_PBE
agm003889520
CaZrAs2
data_[Ca1Zr1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.3656] _cell_length_b [3.5865] _cell_length_c [7.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2472] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaZrAs2] _chemical_formula_sum '[Ca1 Zr1 As2]' _cell_volume [86.7338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.5000 0.5000 1 As As2 2 0.4950 0.0000 0.7244 1 ]
ALEX_PBE
agm005115520
Er2ZrTe
data_[Er6Zr3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7316] _cell_length_b [3.7316] _cell_length_c [28.2106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Er2ZrTe] _chemical_formula_sum '[Er6 Zr3 Te3]' _cell_volume [340.1988] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.7437 1 Er Er1 3 0.0000 0.0000 0.9225 1 Zr Zr2 3 0.0000 0.0000 0.5005 1 Te Te3 3 0.0000 0.0000 0.3332 1 ]
ALEX_PBE
agm001454071
ScBiPdRu2
data_[Sc1Bi1Pd1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8650] _cell_length_b [4.8650] _cell_length_c [4.7411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBiPdRu2] _chemical_formula_sum '[Sc1 Bi1 Pd1 Ru2]' _cell_volume [112.2121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003322700
K2Tm2F7
data_[K4Tm4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.4342] _cell_length_b [8.0648] _cell_length_c [6.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2Tm2F7] _chemical_formula_sum '[K4 Tm4 F14]' _cell_volume [396.0955] _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 0.2383 0.5000 0.5000 1 Tm Tm1 4 0.0000 0.2715 0.0000 1 F F2 8 0.2500 0.2500 0.1922 1 F F3 4 0.0000 0.5000 0.1891 1 F F4 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1229115
Ba10Sm5(Cu5O11)3
data_[Ba10Sm5Cu15O33] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5532] _cell_length_b [13.1730] _cell_length_c [14.0995] _cell_angle_alpha [114.4070] _cell_angle_beta [100.1880] _cell_angle_gamma [90.4953] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ba10Sm5(Cu5O11)3] _chemical_formula_sum '[Ba10 Sm5 Cu15 O33]' _cell_volume [920.5722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0696 0.8109 0.1209 1 Ba Ba1 2 0.1451 0.1890 0.2721 1 Ba Ba2 2 0.2672 0.8104 0.5215 1 Ba Ba3 2 0.3432 0.1899 0.6733 1 Ba Ba4 2 0.4636 0.8179 0.9272 1 Sm Sm5 2 0.1997 0.4998 0.4000 1 Sm Sm6 2 0.4004 0.5015 0.8007 1 Sm Sm7 1 0.0000 0.5000 0.0000 1 Cu Cu8 2 0.0706 0.3536 0.1415 1 Cu Cu9 2 0.1271 0.6439 0.2569 1 Cu Cu10 2 0.2127 0.0000 0.4045 1 Cu Cu11 2 0.2697 0.3562 0.5419 1 Cu Cu12 2 0.3271 0.6444 0.6576 1 Cu Cu13 2 0.4215 1.0000 0.8061 1 Cu Cu14 2 0.4693 0.3555 0.9419 1 Cu Cu15 1 0.0000 0.0000 0.0000 1 O O16 2 0.0247 0.6250 0.5499 1 O O17 2 0.0317 0.1583 0.0634 1 O O18 2 0.0754 0.3757 0.6501 1 O O19 2 0.1245 0.6237 0.7495 1 O O20 2 0.1464 0.8482 0.3321 1 O O21 2 0.1756 0.3753 0.8500 1 O O22 2 0.2070 0.1518 0.4535 1 O O23 2 0.2272 0.6266 0.9513 1 O O24 2 0.2750 0.3762 0.0504 1 O O25 2 0.2885 1.0000 0.0986 1 O O26 2 0.3254 0.6244 0.1497 1 O O27 2 0.3483 0.8483 0.7326 1 O O28 2 0.3761 0.3738 0.2502 1 O O29 2 0.4088 0.1516 0.8538 1 O O30 2 0.4257 0.6274 0.3510 1 O O31 2 0.4756 0.3757 0.4504 1 O O32 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm002006550
NaHoMg2
data_[Na3Ho3Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3386] _cell_length_b [3.3386] _cell_length_c [36.0964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaHoMg2] _chemical_formula_sum '[Na3 Ho3 Mg6]' _cell_volume [348.4313] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Mg Mg2 6 0.0000 0.0000 0.0890 1 ]
ALEX_SCAN
agm002219783
Ce(MgBi)2
data_[Ce1Mg2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7637] _cell_length_b [4.7637] _cell_length_c [7.5293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce(MgBi)2] _chemical_formula_sum '[Ce1 Mg2 Bi2]' _cell_volume [147.9702] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.6386 1 Bi Bi2 2 0.3333 0.6667 0.2423 1 ]
ALEX_PBE
agm002696771
La2MgI
data_[La8Mg4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0012] _cell_length_b [8.0012] _cell_length_c [8.0012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2MgI] _chemical_formula_sum '[La8 Mg4 I4]' _cell_volume [512.2331] _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 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002836228
SrGa2H
data_[Sr8Ga16H8] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7020] _cell_length_b [8.7020] _cell_length_c [8.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SrGa2H] _chemical_formula_sum '[Sr8 Ga16 H8]' _cell_volume [658.9668] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0000 0.0000 0.5000 1 Ga Ga1 16 0.1250 0.1250 0.1250 1 H H2 8 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003534029
Pm8HgBi2
data_[Pm16Hg2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5636] _cell_length_b [5.0869] _cell_length_c [7.3041] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9557] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8HgBi2] _chemical_formula_sum '[Pm16 Hg2 Bi4]' _cell_volume [719.8882] _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 0.0072 0.0000 0.7605 1 Pm Pm1 4 0.0934 0.5000 0.4967 1 Pm Pm2 4 0.1593 0.5000 0.0381 1 Pm Pm3 4 0.2153 0.0000 0.3522 1 Hg Hg4 2 0.0000 0.5000 0.0000 1 Bi Bi5 4 0.1779 0.0000 0.7792 1 ]
ALEX_PBE
agm001269315
ErLuZn
data_[Er1Lu1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.9427] _cell_length_b [4.9427] _cell_length_c [3.5326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ErLuZn] _chemical_formula_sum '[Er1 Lu1 Zn1]' _cell_volume [74.7387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.3881 1 Lu Lu1 1 0.3333 0.6667 0.9213 1 Zn Zn2 1 0.6667 0.3333 0.6906 1 ]
ALEX_PBE
agm002691889
Li2OsO
data_[Li8Os4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7079] _cell_length_b [5.7079] _cell_length_c [5.7079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2OsO] _chemical_formula_sum '[Li8 Os4 O4]' _cell_volume [185.9671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004507798
La2PrGe3Pt4
data_[La2Pr1Ge3Pt4] 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 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4079] _cell_length_b [4.4079] _cell_length_c [11.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2PrGe3Pt4] _chemical_formula_sum '[La2 Pr1 Ge3 Pt4]' _cell_volume [219.3511] _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 2 0.0000 0.5000 0.2202 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.8841 1 Ge Ge3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.6653 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
OQMD
568608
ThTePt
data_[Th4Te4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8936] _cell_length_b [6.8936] _cell_length_c [6.8936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThTePt] _chemical_formula_sum '[Th4 Te4 Pt4]' _cell_volume [327.5915] _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 0.2500 0.2500 0.2500 1 Te Te1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002333560
Er6Tl2Co
data_[Er6Tl2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4817] _cell_length_b [8.4817] _cell_length_c [3.6208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er6Tl2Co] _chemical_formula_sum '[Er6 Tl2 Co1]' _cell_volume [225.5787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.3949 0.5000 1 Er Er1 3 0.0000 0.7681 0.0000 1 Tl Tl2 2 0.3333 0.6667 0.0000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
OQMD
999968
KMnCoCu
data_[K4Mn4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4475] _cell_length_b [6.4475] _cell_length_c [6.4475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KMnCoCu] _chemical_formula_sum '[K4 Mn4 Co4 Cu4]' _cell_volume [268.0282] _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 Mn Mn1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004164829
Co2SbTe
data_[Co4Sb2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1411] _cell_length_b [3.9916] _cell_length_c [13.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Co2SbTe] _chemical_formula_sum '[Co4 Sb2 Te2]' _cell_volume [164.4299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0746 1 Co Co1 2 0.0000 0.5000 0.1785 1 Sb Sb2 2 0.0000 0.0000 0.5076 1 Te Te3 2 0.0000 0.5000 0.7392 1 ]
ALEX_PBE
agm002599880
Si3NiP
data_[Si3Ni1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3625] _cell_length_b [4.3625] _cell_length_c [4.3625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3NiP] _chemical_formula_sum '[Si3 Ni1 P1]' _cell_volume [83.0235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006181773
GeOs4
data_[Ge1Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4309] _cell_length_b [4.4309] _cell_length_c [4.4309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GeOs4] _chemical_formula_sum '[Ge1 Os4]' _cell_volume [86.9940] _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 [ Ge Ge0 1 0.5000 0.5000 0.5000 1 Os Os1 3 0.0000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003434508
Li2HoPd3
data_[Li2Ho1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4858] _cell_length_b [4.4858] _cell_length_c [5.6365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2HoPd3] _chemical_formula_sum '[Li2 Ho1 Pd3]' _cell_volume [98.2242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6639 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.2076 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005050100
RbZnAsO4
data_[Rb2Zn2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2120] _cell_length_b [5.8051] _cell_length_c [7.8712] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbZnAsO4] _chemical_formula_sum '[Rb2 Zn2 As2 O8]' _cell_volume [231.3904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2997 0.2500 0.8806 1 Zn Zn1 2 0.3403 0.7500 0.4911 1 As As2 2 0.1356 0.2500 0.3104 1 O O3 4 0.3650 0.0236 0.3265 1 O O4 2 0.0298 0.2500 0.5019 1 O O5 2 0.1057 0.7500 0.8749 1 ]
ALEX_PBE
agm005027693
PmPrNdEr3
data_[Pm4Pr4Nd4Er12] 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 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.9121] _cell_length_b [5.6204] _cell_length_c [7.1136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0591] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmPrNdEr3] _chemical_formula_sum '[Pm4 Pr4 Nd4 Er12]' _cell_volume [796.1186] _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 0.1475 0.5000 0.0374 1 Pm Pm1 4 0.1487 0.5000 0.4601 1 Nd Nd2 4 0.0544 0.0000 0.2543 1 Er Er3 4 0.0242 0.5000 0.7464 1 Er Er4 4 0.1651 0.0000 0.7454 1 Er Er5 4 0.2218 0.0000 0.2488 1 ]
ALEX_PBE
agm004066137
TaBe2Ni
data_[Ta2Be4Ni2] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5794] _cell_length_b [2.7744] _cell_length_c [9.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TaBe2Ni] _chemical_formula_sum '[Ta2 Be4 Ni2]' _cell_volume [90.6959] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.0000 0.5837 1 Be Be1 2 0.0000 0.0000 0.1999 1 Be Be2 2 0.5000 0.0000 0.3175 1 Ni Ni3 2 0.0000 0.0000 0.8975 1 ]
ALEX_SCAN
agm002227638
LaGa5Ni2
data_[La2Ga10Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9933] _cell_length_b [6.8773] _cell_length_c [9.5862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaGa5Ni2] _chemical_formula_sum '[La2 Ga10 Ni4]' _cell_volume [263.2621] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.1919 0.3445 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ni Ni3 4 0.0000 0.5000 0.2364 1 ]
ALEX_PBE
agm001179654
MgTlSn4
data_[Mg4Tl4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8655] _cell_length_b [8.8655] _cell_length_c [8.8655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTlSn4] _chemical_formula_sum '[Mg4 Tl4 Sn16]' _cell_volume [696.8081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Sn Sn2 16 0.1251 0.3749 0.1251 1 ]
ALEX_PBE
agm004138242
ZnFeRe2
data_[Zn3Fe3Re6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7126] _cell_length_b [2.7126] _cell_length_c [26.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnFeRe2] _chemical_formula_sum '[Zn3 Fe3 Re6]' _cell_volume [167.0592] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 -0.0000 -0.0000 0.0000 1 Fe Fe1 3 0.0000 0.0000 0.5000 1 Re Re2 6 0.0000 0.0000 0.2452 1 ]
ALEX_PBE
agm005482890
LiLaBr4
data_[Li4La4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0745] _cell_length_b [9.0745] _cell_length_c [9.0745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaBr4] _chemical_formula_sum '[Li4 La4 Br16]' _cell_volume [747.2484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.2500 1 Br Br2 16 0.1253 0.3747 0.8747 1 ]
ALEX_PBE
agm005123100
PmSm2Tl
data_[Pm3Sm6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7267] _cell_length_b [3.7267] _cell_length_c [32.7456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmSm2Tl] _chemical_formula_sum '[Pm3 Sm6 Tl3]' _cell_volume [393.8527] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.5001 1 Sm Sm1 3 0.0000 0.0000 0.7436 1 Sm Sm2 3 0.0000 0.0000 0.9229 1 Tl Tl3 3 0.0000 0.0000 0.3334 1 ]
ALEX_PBE
agm005561830
Pm3(AlAg)2
data_[Pm6Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3061] _cell_length_b [22.5834] _cell_length_c [3.5723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3(AlAg)2] _chemical_formula_sum '[Pm6 Al4 Ag4]' _cell_volume [347.3949] _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 0.0000 0.1596 0.0000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.2812 0.5000 1 Ag Ag3 4 0.0000 0.4185 0.5000 1 ]
ALEX_PBE
agm001279280
TmPuP
data_[Tm1Pu1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7466] _cell_length_b [3.7466] _cell_length_c [6.5007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TmPuP] _chemical_formula_sum '[Tm1 Pu1 P1]' _cell_volume [79.0260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.3333 0.6667 0.0759 1 Pu Pu1 1 0.6667 0.3333 0.5945 1 P P2 1 0.0000 0.0000 0.3296 1 ]
ALEX_PBE
agm001654759
Mg2GaCoC
data_[Mg2Ga1Co1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4505] _cell_length_b [4.4505] _cell_length_c [3.6532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2GaCoC] _chemical_formula_sum '[Mg2 Ga1 Co1 C1]' _cell_volume [72.3593] _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 Ga Ga1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
OQMD
399850
Pm2PuMn
data_[Pm8Pu4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0570] _cell_length_b [7.0570] _cell_length_c [7.0570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2PuMn] _chemical_formula_sum '[Pm8 Pu4 Mn4]' _cell_volume [351.4537] _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 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004798419
ErAl4Cu2Pd
data_[Er3Al12Cu6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1988] _cell_length_b [4.1988] _cell_length_c [26.2082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErAl4Cu2Pd] _chemical_formula_sum '[Er3 Al12 Cu6 Pd3]' _cell_volume [400.1381] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.1280 1 Al Al2 6 0.0000 0.0000 0.4020 1 Cu Cu3 6 0.0000 0.0000 0.2431 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm003189760
CrFeRh2
data_[Cr1Fe1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6251] _cell_length_b [3.5791] _cell_length_c [5.2774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrFeRh2] _chemical_formula_sum '[Cr1 Fe1 Rh2]' _cell_volume [49.5847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.5000 0.5000 0.2487 1 ]
ALEX_PBE
agm006136625
Li5PaRh6
data_[Li10Pa2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3211] _cell_length_b [12.6461] _cell_length_c [6.0935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5PaRh6] _chemical_formula_sum '[Li10 Pa2 Rh12]' _cell_volume [332.9803] _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 0.3262 0.0000 1 Li Li1 4 0.0000 0.3316 0.5000 1 Li Li2 2 0.0000 0.0000 0.5000 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 Rh Rh4 8 0.0000 0.1665 0.2555 1 Rh Rh5 4 0.0000 0.5000 0.2650 1 ]
ALEX_PBE
agm003460657
Na4Cd2In
data_[Na12Cd6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3186] _cell_length_b [5.3186] _cell_length_c [22.4942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Cd2In] _chemical_formula_sum '[Na12 Cd6 In3]' _cell_volume [551.0674] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.2807 1 Na Na1 6 0.0000 0.0000 0.4287 1 Cd Cd2 6 0.0000 0.0000 0.1407 1 In In3 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002253619
PrAsIr
data_[Pr4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.3965] _cell_length_b [6.3965] _cell_length_c [6.3965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [PrAsIr] _chemical_formula_sum '[Pr4 As4 Ir4]' _cell_volume [261.7132] _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 0.0903 0.9097 0.4097 1 As As1 4 0.1839 0.6839 0.8161 1 Ir Ir2 4 0.0709 0.4291 0.5709 1 ]
ALEX_PBE
agm002714851
NiOsBr2
data_[Ni4Os4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3904] _cell_length_b [6.3904] _cell_length_c [6.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiOsBr2] _chemical_formula_sum '[Ni4 Os4 Br8]' _cell_volume [260.9632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Os Os1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
OQMD
459011
HoNpIr2
data_[Ho4Np4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8347] _cell_length_b [6.8347] _cell_length_c [6.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoNpIr2] _chemical_formula_sum '[Ho4 Np4 Ir8]' _cell_volume [319.2699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Np Np1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm001769021
KRbS2Cl
data_[K1Rb1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9465] _cell_length_b [5.9465] _cell_length_c [6.0037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRbS2Cl] _chemical_formula_sum '[K1 Rb1 S2 Cl1]' _cell_volume [212.2952] _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 0.5000 1 Rb Rb1 1 0.5000 0.5000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006033877
Ac2MgAg4
data_[Ac2Mg1Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9270] _cell_length_b [4.7817] _cell_length_c [7.0984] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2MgAg4] _chemical_formula_sum '[Ac2 Mg1 Ag4]' _cell_volume [199.6650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2881 0.5000 0.6867 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.1878 0.5000 0.1493 1 Ag Ag3 2 0.2875 0.0000 0.3661 1 ]
ALEX_PBE
agm005126565
SrDyHo2
data_[Sr3Dy3Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6528] _cell_length_b [3.6528] _cell_length_c [36.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrDyHo2] _chemical_formula_sum '[Sr3 Dy3 Ho6]' _cell_volume [418.7066] _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 0.5005 1 Dy Dy1 3 0.0000 0.0000 0.6663 1 Ho Ho2 3 0.0000 0.0000 0.0768 1 Ho Ho3 3 0.0000 0.0000 0.2564 1 ]
OQMD
1729920
ErSnCl6
data_[Er4Sn4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4231] _cell_length_b [10.4231] _cell_length_c [10.4231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErSnCl6] _chemical_formula_sum '[Er4 Sn4 Cl24]' _cell_volume [1132.3625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Cl Cl2 24 0.0000 0.0000 0.2496 1 ]
ALEX_PBE
agm004545112
Ca2Tc2BC2
data_[Ca4Tc4B2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0241] _cell_length_b [3.8572] _cell_length_c [6.7136] _cell_angle_alpha [90.0000] _cell_angle_beta [126.2937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tc2BC2] _chemical_formula_sum '[Ca4 Tc4 B2 C4]' _cell_volume [230.0921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0781 0.5000 0.3256 1 Tc Tc1 4 0.2093 0.0000 0.0933 1 B B2 2 0.0000 0.0000 0.0000 1 C C3 4 0.2253 0.0000 0.7999 1 ]
ALEX_PBE
agm003554118
Ca4AgHg3
data_[Ca4Ag1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1036] _cell_length_b [4.7818] _cell_length_c [11.6799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ca4AgHg3] _chemical_formula_sum '[Ca4 Ag1 Hg3]' _cell_volume [229.1890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.3541 1 Ca Ca1 1 0.0000 0.5000 0.6444 1 Ca Ca2 1 0.5000 0.0000 0.8608 1 Ca Ca3 1 0.5000 0.5000 0.1407 1 Ag Ag4 1 0.0000 0.0000 0.0771 1 Hg Hg5 1 0.0000 0.5000 0.9230 1 Hg Hg6 1 0.5000 0.0000 0.5861 1 Hg Hg7 1 0.5000 0.5000 0.4138 1 ]
ALEX_PBE
agm001581428
K2BeIrCl
data_[K2Be1Ir1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2514] _cell_length_b [6.2514] _cell_length_c [4.2924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2BeIrCl] _chemical_formula_sum '[K2 Be1 Ir1 Cl1]' _cell_volume [167.7456] _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 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004762296
Tl2GaSbS4
data_[Tl4Ga2Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.0710] _cell_length_b [8.5639] _cell_length_c [6.1649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tl2GaSbS4] _chemical_formula_sum '[Tl4 Ga2 Sb2 S8]' _cell_volume [478.9058] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2145 0.1526 0.9525 1 Ga Ga1 2 0.0000 0.4009 0.5000 1 Sb Sb2 2 0.0000 0.6976 0.9766 1 S S3 4 0.2037 0.2544 0.4266 1 S S4 2 0.0000 0.4223 0.8812 1 S S5 2 0.0000 0.6627 0.3839 1 ]
ALEX_PBE
agm004956120
ZrTl2HgBr6
data_[Zr3Tl6Hg3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.1041] _cell_length_b [8.1041] _cell_length_c [22.3372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [ZrTl2HgBr6] _chemical_formula_sum '[Zr3 Tl6 Hg3 Br18]' _cell_volume [1270.4945] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.6692 1 Tl Tl1 3 0.0000 0.0000 0.0107 1 Tl Tl2 3 0.0000 0.0000 0.4839 1 Hg Hg3 3 0.0000 0.0000 0.1720 1 Br Br4 9 0.0311 0.7524 0.5980 1 Br Br5 9 0.0765 0.3883 0.4031 1 ]
ALEX_SCAN
agm002417989
MgMnBe3
data_[Mg1Mn1Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2624] _cell_length_b [4.2624] _cell_length_c [4.2624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgMnBe3] _chemical_formula_sum '[Mg1 Mn1 Be3]' _cell_volume [77.4372] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Be Be2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004273344
MgSb2Se
data_[Mg3Sb6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7414] _cell_length_b [3.7414] _cell_length_c [25.3465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgSb2Se] _chemical_formula_sum '[Mg3 Sb6 Se3]' _cell_volume [307.2751] _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 [ Mg Mg0 3 0.0000 0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.2530 1 Se Se2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm003523663
Na(TeI4)2
data_[Na2Te4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2213] _cell_length_b [11.1388] _cell_length_c [8.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na(TeI4)2] _chemical_formula_sum '[Na2 Te4 I16]' _cell_volume [1131.7060] _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 Te Te1 4 0.1390 0.0000 0.6341 1 I I2 8 0.0912 0.2054 0.7996 1 I I3 4 0.1191 0.5000 0.1189 1 I I4 4 0.2162 0.0000 0.3460 1 ]
ALEX_PBE
agm003352278
Pu3Ga7Pd2
data_[Pu9Ga21Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5005] _cell_length_b [5.5005] _cell_length_c [26.0303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu3Ga7Pd2] _chemical_formula_sum '[Pu9 Ga21 Pd6]' _cell_volume [682.0587] _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 [ Pu Pu0 6 0.0000 0.0000 0.1449 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Ga Ga2 18 0.0099 0.5050 0.9192 1 Ga Ga3 3 -0.0000 -0.0000 0.5000 1 Pd Pd4 6 0.0000 0.0000 0.3368 1 ]
OQMD
379676
TaBiAs2
data_[Ta4Bi4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8839] _cell_length_b [6.8839] _cell_length_c [6.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaBiAs2] _chemical_formula_sum '[Ta4 Bi4 As8]' _cell_volume [326.2134] _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 Bi Bi1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005782368
ThH2Ru
data_[Th4H8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7935] _cell_length_b [12.9022] _cell_length_c [4.2170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThH2Ru] _chemical_formula_sum '[Th4 H8 Ru4]' _cell_volume [206.3997] _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 0.1465 0.7500 1 H H1 4 0.0000 0.0546 0.2500 1 H H2 4 0.0000 0.2423 0.2500 1 Ru Ru3 4 0.0000 0.4408 0.7500 1 ]
ALEX_PBE
agm001170714
ThAlV4
data_[Th4Al4V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4175] _cell_length_b [7.4175] _cell_length_c [7.4175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThAlV4] _chemical_formula_sum '[Th4 Al4 V16]' _cell_volume [408.1086] _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 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 V V2 16 0.1241 0.1241 0.3759 1 ]
MP
mp-1215165
AlFe3(SO7)6
data_[Al2Fe6S12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [10.9279] _cell_length_b [10.9279] _cell_length_c [17.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [AlFe3(SO7)6] _chemical_formula_sum '[Al2 Fe6 S12 O84]' _cell_volume [1787.4822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.3333 0.6667 0.9998 1 Fe Fe2 2 0.3333 0.6667 0.7500 1 S S3 12 0.1714 0.4146 0.8770 1 O O4 12 0.0289 0.3494 0.9097 1 O O5 12 0.0665 0.1589 0.0609 1 O O6 12 0.1057 0.3148 0.6551 1 O O7 12 0.1347 0.5152 0.2386 1 O O8 12 0.1783 0.5177 0.8155 1 O O9 12 0.2049 0.5845 0.0745 1 O O10 12 0.2160 0.4984 0.5614 1 ]
ALEX_PBE
agm001470187
NaZrScMn2
data_[Na1Zr1Sc1Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6202] _cell_length_b [4.6202] _cell_length_c [4.8297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaZrScMn2] _chemical_formula_sum '[Na1 Zr1 Sc1 Mn2]' _cell_volume [103.0953] _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 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Mn Mn3 2 0.0000 0.5000 0.0000 1 ]
OQMD
539528
YPuW2
data_[Y4Pu4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8153] _cell_length_b [6.8153] _cell_length_c [6.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YPuW2] _chemical_formula_sum '[Y4 Pu4 W8]' _cell_volume [316.5564] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004723396
DyEr3(TlSe2)4
data_[Dy3Er9Tl12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3224] _cell_length_b [8.3224] _cell_length_c [23.3341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyEr3(TlSe2)4] _chemical_formula_sum '[Dy3 Er9 Tl12 Se24]' _cell_volume [1399.6621] _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 [ Dy Dy0 3 -0.0000 -0.0000 0.0000 1 Er Er1 9 0.0000 0.5000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Tl Tl3 3 -0.0000 -0.0000 0.5000 1 Se Se4 18 0.0018 0.5009 0.2657 1 Se Se5 6 0.0000 0.0000 0.2660 1 ]
ALEX_PBE
agm005763265
La2GeH
data_[La8Ge4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8950] _cell_length_b [4.3042] _cell_length_c [11.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La2GeH] _chemical_formula_sum '[La8 Ge4 H4]' _cell_volume [388.5577] _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 0.0357 0.7500 0.2018 1 La La1 4 0.1951 0.2500 0.4579 1 Ge Ge2 4 0.1633 0.7500 0.6643 1 H H3 4 0.2347 0.7500 0.3658 1 ]
ALEX_PBE
agm004098975
CrTc2W
data_[Cr2Tc4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3338] _cell_length_b [8.6334] _cell_length_c [2.6803] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6035] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrTc2W] _chemical_formula_sum '[Cr2 Tc4 W2]' _cell_volume [115.5294] _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 0.5000 1 Tc Tc1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1442708
Eu2O3
data_[Eu2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.0659] _cell_length_b [6.0659] _cell_length_c [3.2083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Eu2O3] _chemical_formula_sum '[Eu2 O3]' _cell_volume [102.2330] _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 [ Eu Eu0 2 0.3333 0.6667 0.0000 1 O O1 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004543655
Ac2La2CoPb2
data_[Ac4La4Co2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1377] _cell_length_b [5.1377] _cell_length_c [18.2161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2La2CoPb2] _chemical_formula_sum '[Ac4 La4 Co2 Pb4]' _cell_volume [480.8256] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1738 1 La La1 4 0.0000 0.5000 0.0000 1 Co Co2 2 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.3630 1 ]
ALEX_PBE
agm003743584
BiPbS4
data_[Bi4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.2194] _cell_length_b [8.1277] _cell_length_c [9.3213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BiPbS4] _chemical_formula_sum '[Bi4 Pb4 S16]' _cell_volume [698.4764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0000 0.4667 0.7500 1 Pb Pb1 4 0.0000 0.0716 0.2500 1 S S2 8 0.0000 0.2974 0.0519 1 S S3 8 0.2213 0.1081 0.7500 1 ]
ALEX_PBE
agm001104636
Pu3CdFe
data_[Pu3Cd1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0489] _cell_length_b [5.0489] _cell_length_c [5.0489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pu3CdFe] _chemical_formula_sum '[Pu3 Cd1 Fe1]' _cell_volume [128.7060] _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 [ Pu Pu0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1756956
VHgSe3
data_[V2Hg2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2802] _cell_length_b [6.8463] _cell_length_c [7.3597] _cell_angle_alpha [72.7295] _cell_angle_beta [84.0184] _cell_angle_gamma [64.4953] _symmetry_Int_Tables_number [2] _chemical_formula_structural [VHgSe3] _chemical_formula_sum '[V2 Hg2 Se6]' _cell_volume [272.6196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0501 0.3397 0.6652 1 Hg Hg1 2 0.4943 0.3062 0.3871 1 Se Se2 2 0.0572 0.6996 0.6224 1 Se Se3 2 0.2281 0.6798 0.1182 1 Se Se4 2 0.4331 0.0774 0.7478 1 ]
ALEX_PBE
agm003480559
Er5TmNi2
data_[Er10Tm2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7898] _cell_length_b [7.1802] _cell_length_c [15.4028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er5TmNi2] _chemical_formula_sum '[Er10 Tm2 Ni4]' _cell_volume [419.1332] _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 8 0.0000 0.2530 0.3448 1 Er Er1 2 0.0000 0.5000 0.0000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.5000 0.1964 1 ]
OQMD
826199
KRhO3
data_[K6Rh6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.5923] _cell_length_b [5.5923] _cell_length_c [13.5202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [KRhO3] _chemical_formula_sum '[K6 Rh6 O18]' _cell_volume [366.1740] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.2500 1 Rh Rh1 6 0.0000 -0.0000 0.5000 1 O O2 18 0.0000 0.4587 0.2500 1 ]
ALEX_PBE
agm001618779
MnSbHRh2
data_[Mn1Sb1H1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0486] _cell_length_b [4.0486] _cell_length_c [3.9417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSbHRh2] _chemical_formula_sum '[Mn1 Sb1 H1 Rh2]' _cell_volume [64.6082] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001065809
AcDyZr
data_[Ac2Dy2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8679] _cell_length_b [3.8679] _cell_length_c [13.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcDyZr] _chemical_formula_sum '[Ac2 Dy2 Zr2]' _cell_volume [198.3205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.6086 1 Dy Dy1 2 0.0000 0.5000 0.1926 1 Zr Zr2 2 0.0000 0.5000 0.9515 1 ]
ALEX_PBE
agm002852593
MgTe2Ir
data_[Mg4Te8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1814] _cell_length_b [6.1814] _cell_length_c [12.7042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgTe2Ir] _chemical_formula_sum '[Mg4 Te8 Ir4]' _cell_volume [485.4220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Te Te1 8 0.2131 0.2500 0.1250 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005944356
Sr(AlZn2)2
data_[Sr2Al4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0364] _cell_length_b [7.0364] _cell_length_c [5.3177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(AlZn2)2] _chemical_formula_sum '[Sr2 Al4 Zn8]' _cell_volume [263.2845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Zn Zn2 8 0.1903 0.1903 0.5000 1 ]
ALEX_PBE
agm004075460
SrAlPb2
data_[Sr2Al2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9299] _cell_length_b [9.3546] _cell_length_c [3.6873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrAlPb2] _chemical_formula_sum '[Sr2 Al2 Pb4]' _cell_volume [239.0375] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.5000 1 ]
OQMD
372182
DyTl2Fe
data_[Dy4Tl8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9767] _cell_length_b [6.9767] _cell_length_c [6.9767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyTl2Fe] _chemical_formula_sum '[Dy4 Tl8 Fe4]' _cell_volume [339.5819] _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 Tl Tl1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004737665
Na2YZnGe2
data_[Na4Y2Zn2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4185] _cell_length_b [8.5012] _cell_length_c [7.2183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Na2YZnGe2] _chemical_formula_sum '[Na4 Y2 Zn2 Ge4]' _cell_volume [271.1365] _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 0.1523 0.8387 1 Na Na1 2 0.5000 0.0858 0.5200 1 Y Y2 2 0.0000 0.4626 0.5056 1 Zn Zn3 2 0.5000 0.3132 0.1509 1 Ge Ge4 2 0.0000 0.1909 0.2457 1 Ge Ge5 2 0.5000 0.3905 0.7847 1 ]
ALEX_PBE
agm005947331
DyTm2Tc9
data_[Dy3Tm6Tc27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3316] _cell_length_b [5.3316] _cell_length_c [26.1148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyTm2Tc9] _chemical_formula_sum '[Dy3 Tm6 Tc27]' _cell_volume [642.8851] _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 [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.1436 1 Tc Tc2 18 0.0105 0.5052 0.9161 1 Tc Tc3 6 0.0000 0.0000 0.3379 1 Tc Tc4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004419689
TlCd2P
data_[Tl2Cd4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2548] _cell_length_b [4.2548] _cell_length_c [10.2464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlCd2P] _chemical_formula_sum '[Tl2 Cd4 P2]' _cell_volume [185.4970] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 P P3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002096398
LiVRh
data_[Li2V2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0475] _cell_length_b [4.0475] _cell_length_c [5.6177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiVRh] _chemical_formula_sum '[Li2 V2 Rh2]' _cell_volume [79.7020] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.9265 1 V V1 2 0.3333 0.6667 0.4023 1 Rh Rh2 2 0.0000 0.0000 0.2573 1 ]
ALEX_PBE
agm001215904
NaAg2Sb
data_[Na1Ag2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4996] _cell_length_b [4.4996] _cell_length_c [4.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAg2Sb] _chemical_formula_sum '[Na1 Ag2 Sb1]' _cell_volume [84.4846] _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 Ag Ag1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
OQMD
932738
PrBeMo
data_[Pr4Be4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2353] _cell_length_b [6.2353] _cell_length_c [6.2353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrBeMo] _chemical_formula_sum '[Pr4 Be4 Mo4]' _cell_volume [242.4241] _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 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001425450
CsBa2CoSb
data_[Cs1Ba2Co1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8440] _cell_length_b [6.8440] _cell_length_c [4.8598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBa2CoSb] _chemical_formula_sum '[Cs1 Ba2 Co1 Sb1]' _cell_volume [227.6353] _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 Ba Ba1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005928201
Ac3Ga3Pt
data_[Ac6Ga6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3994] _cell_length_b [4.6235] _cell_length_c [19.5938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ac3Ga3Pt] _chemical_formula_sum '[Ac6 Ga6 Pt2]' _cell_volume [398.5546] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.9988 1 Ac Ac1 2 0.0000 0.5000 0.3172 1 Ac Ac2 2 0.0000 0.5000 0.6862 1 Ga Ga3 2 0.0000 0.0000 0.5633 1 Ga Ga4 2 0.0000 0.5000 0.1387 1 Ga Ga5 2 0.0000 0.5000 0.8635 1 Pt Pt6 2 0.0000 0.0000 0.4324 1 ]
OQMD
959875
TmNiOs
data_[Tm4Ni4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0501] _cell_length_b [6.0501] _cell_length_c [6.0501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmNiOs] _chemical_formula_sum '[Tm4 Ni4 Os4]' _cell_volume [221.4601] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
JARVIS-DFT
JVASP-30180
BaCuO2
data_[Ba2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.8962] _cell_length_b [3.6840] _cell_length_c [5.9786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [BaCuO2] _chemical_formula_sum '[Ba2 Cu2 O4]' _cell_volume [129.8644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2500 0.5000 0.2750 1 Cu Cu1 2 0.2500 0.0000 0.7354 1 O O2 2 0.0000 0.0000 0.5000 1 O O3 2 0.2500 0.5000 0.8285 1 ]
ALEX_PBE
agm005553955
Zr2Al3Cu2
data_[Zr8Al12Cu8] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1722] _cell_length_b [17.7962] _cell_length_c [6.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr2Al3Cu2] _chemical_formula_sum '[Zr8 Al12 Cu8]' _cell_volume [478.1968] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0335 0.7500 1 Zr Zr1 4 0.0000 0.1570 0.2500 1 Al Al2 8 0.0000 0.4314 0.5499 1 Al Al3 4 0.0000 0.2062 0.7500 1 Cu Cu4 8 0.0000 0.2989 0.0443 1 ]
ALEX_PBE
agm005468327
Tc2Hg
data_[Tc8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8833] _cell_length_b [14.6080] _cell_length_c [4.6218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tc2Hg] _chemical_formula_sum '[Tc8 Hg4]' _cell_volume [194.6694] _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 [ Tc Tc0 4 0.0000 0.2168 0.7500 1 Tc Tc1 4 0.0000 0.4416 0.2500 1 Hg Hg2 4 0.0000 0.1116 0.2500 1 ]
ALEX_PBE
agm003763064
SbPdBr6
data_[Sb1Pd1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6560] _cell_length_b [6.7541] _cell_length_c [7.1759] _cell_angle_alpha [62.2991] _cell_angle_beta [89.5689] _cell_angle_gamma [63.7979] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SbPdBr6] _chemical_formula_sum '[Sb1 Pd1 Br6]' _cell_volume [248.2041] _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 [ Sb Sb0 1 0.5000 0.0000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Br Br2 2 0.0799 0.1515 0.2372 1 Br Br3 2 0.2339 0.1678 0.7607 1 Br Br4 2 0.3793 0.5069 0.2504 1 ]
ALEX_PBE
agm001266715
CsKAg
data_[Cs1K1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.9425] _cell_length_b [5.9425] _cell_length_c [5.3898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CsKAg] _chemical_formula_sum '[Cs1 K1 Ag1]' _cell_volume [164.8327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.6667 0.3333 0.3275 1 K K1 1 0.3333 0.6667 0.8235 1 Ag Ag2 1 0.0000 0.0000 0.8489 1 ]
OQMD
682477
LiAcO3
data_[Li4Ac4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9001] _cell_length_b [7.5590] _cell_length_c [6.2237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiAcO3] _chemical_formula_sum '[Li4 Ac4 O12]' _cell_volume [277.5694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0020 0.7500 0.4250 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1575 0.1509 0.3343 1 O O3 4 0.2001 0.2500 0.8189 1 ]
ALEX_PBE
agm005661607
Er2Ga3Au4
data_[Er8Ga12Au16] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7967] _cell_length_b [15.6684] _cell_length_c [7.7842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Er2Ga3Au4] _chemical_formula_sum '[Er8 Ga12 Au16]' _cell_volume [706.9958] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.1065 0.4028 1 Ga Ga1 8 0.2500 0.2308 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Au Au3 8 0.0000 0.1758 0.0288 1 Au Au4 8 0.2500 0.0580 0.7500 1 ]
ALEX_PBE
agm001749814
KBaNO2
data_[K1Ba1N1O2] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7568] _cell_length_b [4.7568] _cell_length_c [4.7499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBaNO2] _chemical_formula_sum '[K1 Ba1 N1 O2]' _cell_volume [107.4757] _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 0.0000 1 Ba Ba1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005445204
CaTl4Ag
data_[Ca4Tl16Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9878] _cell_length_b [8.9878] _cell_length_c [8.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTl4Ag] _chemical_formula_sum '[Ca4 Tl16 Ag4]' _cell_volume [726.0289] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tl Tl1 16 0.1246 0.1246 0.6246 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001933023
PrSi2Mo
data_[Pr3Si6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2231] _cell_length_b [4.2231] _cell_length_c [15.6120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrSi2Mo] _chemical_formula_sum '[Pr3 Si6 Mo3]' _cell_volume [241.1333] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 -0.0000 -0.0000 0.5000 1 Si Si1 6 0.0000 0.0000 0.2885 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004358262
KSc2Br
data_[K2Sc4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.0841] _cell_length_b [5.5661] _cell_length_c [10.2189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KSc2Br] _chemical_formula_sum '[K2 Sc4 Br2]' _cell_volume [232.3032] _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 0.5000 0.2839 1 Sc Sc1 2 0.0000 0.0000 0.9525 1 Sc Sc2 2 0.0000 0.5000 0.7319 1 Br Br3 2 0.0000 0.0000 0.5317 1 ]
OQMD
491637
CaCe2Pb
data_[Ca4Ce8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0435] _cell_length_b [8.0435] _cell_length_c [8.0435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaCe2Pb] _chemical_formula_sum '[Ca4 Ce8 Pb4]' _cell_volume [520.3909] _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 Ce Ce1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002900694
V2TeI
data_[V8Te4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2697] _cell_length_b [6.2697] _cell_length_c [12.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2TeI] _chemical_formula_sum '[V8 Te4 I4]' _cell_volume [509.4132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2351 0.2500 0.6250 1 Te Te1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001479388
ZrInMo2Au
data_[Zr1In1Mo2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 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 [4.8725] _cell_length_b [4.8725] _cell_length_c [5.2166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrInMo2Au] _chemical_formula_sum '[Zr1 In1 Mo2 Au1]' _cell_volume [123.8507] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]