Datasets:
c-bone
/
alldb_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringclasses
6 values
Material ID
stringlengths
4
12
Reduced Formula
stringlengths
1
25
CIF
stringlengths
759
8.78k
OQMD
411149
PrY2Si
data_[Pr4Y8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4760] _cell_length_b [7.4760] _cell_length_c [7.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrY2Si] _chemical_formula_sum '[Pr4 Y8 Si4]' _cell_volume [417.8440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005085804
KSrUBr6
data_[K2Sr2U2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.7982] _cell_length_b [7.7982] _cell_length_c [14.2004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KSrUBr6] _chemical_formula_sum '[K2 Sr2 U2 Br12]' _cell_volume [747.8523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Sr Sr1 2 0.3333 0.6667 0.2500 1 U U2 2 0.3333 0.6667 0.7500 1 Br Br3 12 0.0146 0.3697 0.6329 1 ]
ALEX_SCAN
agm002267563
LuCuPb
data_[Lu3Cu3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2848] _cell_length_b [7.2848] _cell_length_c [4.0350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LuCuPb] _chemical_formula_sum '[Lu3 Cu3 Pb3]' _cell_volume [185.4419] _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 [ Lu Lu0 3 0.0000 0.6032 0.5000 1 Cu Cu1 2 0.3333 0.6667 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Pb Pb3 3 0.0000 0.2688 0.0000 1 ]
ALEX_PBE
agm004717766
Na4YSc3Se8
data_[Na12Y3Sc9Se24] 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 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9940] _cell_length_b [7.9940] _cell_length_c [20.9172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4YSc3Se8] _chemical_formula_sum '[Na12 Y3 Sc9 Se24]' _cell_volume [1157.6000] _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 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Y Y2 3 -0.0000 -0.0000 0.0000 1 Sc Sc3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0108 0.5054 0.2589 1 Se Se5 6 0.0000 0.0000 0.2611 1 ]
ALEX_PBE
agm005178030
K2BaUO5
data_[K4Ba2U2O10] 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 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3156] _cell_length_b [6.1648] _cell_length_c [12.9307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2BaUO5] _chemical_formula_sum '[K4 Ba2 U2 O10]' _cell_volume [344.0220] _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 0.0000 0.5000 0.2220 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 U U2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.2405 0.3898 1 O O4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001795498
HfInSe2N
data_[Hf1In1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2829] _cell_length_b [5.2829] _cell_length_c [3.9599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfInSe2N] _chemical_formula_sum '[Hf1 In1 Se2 N1]' _cell_volume [110.5190] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002309372
Th2Tl3Rh2
data_[Th4Tl6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3246] _cell_length_b [4.1263] _cell_length_c [8.0815] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th2Tl3Rh2] _chemical_formula_sum '[Th4 Tl6 Rh4]' _cell_volume [347.0798] _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 [ Th Th0 4 0.1468 0.0000 0.7969 1 Tl Tl1 4 0.1269 0.5000 0.4335 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Rh Rh3 4 0.1825 0.0000 0.1852 1 ]
ALEX_PBE
agm001648590
Mn2AlHPd
data_[Mn2Al1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7074] _cell_length_b [3.7074] _cell_length_c [4.1529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2AlHPd] _chemical_formula_sum '[Mn2 Al1 H1 Pd1]' _cell_volume [57.0805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-13724
Se
data_[Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9319] _cell_length_b [2.9319] _cell_length_c [7.9377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Se] _chemical_formula_sum '[Se2]' _cell_volume [59.0896] _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 [ Se Se0 2 0.3333 0.6667 0.8870 1 ]
ALEX_PBE
agm003339475
Sm3(Ga2Pd)2
data_[Sm6Ga8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8924] _cell_length_b [4.4358] _cell_length_c [8.6110] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3(Ga2Pd)2] _chemical_formula_sum '[Sm6 Ga8 Pd4]' _cell_volume [383.3521] _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 [ Sm Sm0 4 0.1783 0.5000 0.6456 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0211 0.0000 0.3593 1 Ga Ga3 4 0.2442 0.5000 0.0830 1 Pd Pd4 4 0.0998 0.5000 0.2673 1 ]
OQMD
1553395
CeEu(CoSi)2
data_[Ce1Eu1Co2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9715] _cell_length_b [3.9715] _cell_length_c [7.1695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CeEu(CoSi)2] _chemical_formula_sum '[Ce1 Eu1 Co2 Si2]' _cell_volume [113.0845] _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 0.3288 1 Eu Eu1 1 0.5000 0.5000 0.6810 1 Co Co2 2 0.0000 0.5000 0.9975 1 Si Si3 1 0.0000 0.0000 0.8326 1 Si Si4 1 0.5000 0.5000 0.1625 1 ]
ALEX_PBE
agm005823772
DyY3Te2
data_[Dy2Y6Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2970] _cell_length_b [15.9277] _cell_length_c [3.9484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [DyY3Te2] _chemical_formula_sum '[Dy2 Y6 Te4]' _cell_volume [333.1218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3219 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Te Te3 4 0.0000 0.1562 0.5000 1 ]
MP
mp-23324
BiSBr
data_[Bi4S4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4676] _cell_length_b [4.0887] _cell_length_c [10.5774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BiSBr] _chemical_formula_sum '[Bi4 S4 Br4]' _cell_volume [366.2027] _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 0.1161 0.7500 0.8682 1 S S1 4 0.1700 0.2500 0.0380 1 Br Br2 4 0.0267 0.7500 0.3106 1 ]
ALEX_PBE
agm004545557
MgPa2(AsN)2
data_[Mg2Pa4As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2866] _cell_length_b [3.8607] _cell_length_c [6.9071] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgPa2(AsN)2] _chemical_formula_sum '[Mg2 Pa4 As4 N4]' _cell_volume [254.8397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.1930 0.0000 0.7466 1 As As2 4 0.0653 0.5000 0.3384 1 N N3 4 0.2089 0.0000 0.0880 1 ]
ALEX_PBE
agm004119303
BeTc2Ag
data_[Be3Tc6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7115] _cell_length_b [2.7115] _cell_length_c [26.6714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTc2Ag] _chemical_formula_sum '[Be3 Tc6 Ag3]' _cell_volume [169.8189] _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 [ Be Be0 3 0.0000 0.0000 0.5000 1 Tc Tc1 6 0.0000 0.0000 0.2407 1 Ag Ag2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001055132
NpBeAl
data_[Np2Be2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.3422] _cell_length_b [2.6532] _cell_length_c [7.1188] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NpBeAl] _chemical_formula_sum '[Np2 Be2 Al2]' _cell_volume [98.5892] _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 [ Np Np0 1 0.4061 0.5000 0.7279 1 Np Np1 1 0.6024 0.0000 0.4401 1 Be Be2 1 0.3050 0.0000 0.0722 1 Be Be3 1 0.7079 0.0000 0.0765 1 Al Al4 1 0.0655 0.5000 0.2937 1 Al Al5 1 0.9365 0.0000 0.8237 1 ]
ALEX_PBE
agm003759833
Ba5NaAg
data_[Ba20Na4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.4064] _cell_length_b [8.5056] _cell_length_c [13.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba5NaAg] _chemical_formula_sum '[Ba20 Na4 Ag4]' _cell_volume [1563.6278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1251 0.3328 0.5354 1 Ba Ba1 8 0.2131 0.1732 0.1312 1 Ba Ba2 4 0.0000 0.0370 0.7500 1 Na Na3 4 0.0000 0.4702 0.2500 1 Ag Ag4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006054538
Te12Pt5Rh
data_[Te24Pt10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0132] _cell_length_b [12.1570] _cell_length_c [11.5969] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7034] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te12Pt5Rh] _chemical_formula_sum '[Te24 Pt10 Rh2]' _cell_volume [968.1875] _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 [ Te Te0 8 0.1259 0.3333 0.3787 1 Te Te1 8 0.2048 0.1649 0.1192 1 Te Te2 4 0.1261 0.0000 0.3793 1 Te Te3 4 0.2102 0.5000 0.1192 1 Pt Pt4 4 0.0000 0.1668 0.5000 1 Pt Pt5 4 0.0000 0.3334 0.0000 1 Rh Rh6 2 0.0000 0.0000 0.0000 1 Pt Pt7 2 0.0000 0.5000 0.5000 1 ]
OQMD
528062
HoVNi2
data_[Ho4V4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2693] _cell_length_b [6.2693] _cell_length_c [6.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoVNi2] _chemical_formula_sum '[Ho4 V4 Ni8]' _cell_volume [246.4096] _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 V V1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005856083
NaTm2Sn9
data_[Na1Tm2Sn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6828] _cell_length_b [4.6828] _cell_length_c [14.2773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTm2Sn9] _chemical_formula_sum '[Na1 Tm2 Sn9]' _cell_volume [313.0811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.3382 1 Sn Sn2 4 0.0000 0.5000 0.1683 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3331 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]
OQMD
1727682
Eu2TmBiO6
data_[Eu8Tm4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3299] _cell_length_b [8.3299] _cell_length_c [8.3299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2TmBiO6] _chemical_formula_sum '[Eu8 Tm4 Bi4 O24]' _cell_volume [577.9951] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2461 1 ]
ALEX_PBE
agm001439044
NaMgBe2Br
data_[Na1Mg1Be2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0392] _cell_length_b [5.0392] _cell_length_c [5.8326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaMgBe2Br] _chemical_formula_sum '[Na1 Mg1 Be2 Br1]' _cell_volume [148.1095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Be Be2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004614311
Tb6Tl2BiTe3
data_[Tb12Tl4Bi2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5080] _cell_length_b [4.3210] _cell_length_c [9.0193] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6Tl2BiTe3] _chemical_formula_sum '[Tb12 Tl4 Bi2 Te6]' _cell_volume [728.5259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0051 0.0000 0.2520 1 Tb Tb1 4 0.1645 0.5000 0.5932 1 Tb Tb2 4 0.1679 0.5000 0.0957 1 Tl Tl3 4 0.1714 0.0000 0.3483 1 Bi Bi4 2 0.0000 0.5000 0.0000 1 Te Te5 4 0.1633 0.0000 0.8422 1 Te Te6 2 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-540751
KAs
data_[K2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3501] _cell_length_b [3.3501] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KAs] _chemical_formula_sum '[K2 As2]' _cell_volume [95.0266] _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 0.3097 1 As As1 2 0.0000 0.5000 0.9498 1 ]
ALEX_PBE
agm005696700
Nd6Ni2Ru
data_[Nd24Ni8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6613] _cell_length_b [9.8450] _cell_length_c [9.9224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6Ni2Ru] _chemical_formula_sum '[Nd24 Ni8 Ru4]' _cell_volume [943.7853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.2667 0.3203 1 Nd Nd1 8 0.1841 0.1680 0.0000 1 Nd Nd2 8 0.2423 0.5000 0.1704 1 Ni Ni3 4 0.0000 0.0000 0.1826 1 Ni Ni4 4 0.0000 0.3830 0.0000 1 Ru Ru5 2 0.0000 0.0000 0.5000 1 Ru Ru6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004825755
PrNd2ErSe4
data_[Pr1Nd2Er1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2700] _cell_length_b [4.1287] _cell_length_c [7.3393] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrNd2ErSe4] _chemical_formula_sum '[Pr1 Nd2 Er1 Se4]' _cell_volume [208.6886] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.5000 0.5000 1 Er Er3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2546 0.0000 0.7414 1 Se Se5 2 0.2620 0.5000 0.2639 1 ]
ALEX_PBE
agm005220156
Cu9Se8
data_[Cu18Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.7972] _cell_length_b [3.9140] _cell_length_c [25.6969] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Cu9Se8] _chemical_formula_sum '[Cu18 Se16]' _cell_volume [680.8323] _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 [ Cu Cu0 2 0.0906 0.5000 0.5911 1 Cu Cu1 2 0.2007 0.5000 0.9557 1 Cu Cu2 2 0.2171 0.0000 0.4690 1 Cu Cu3 2 0.2667 0.5000 0.1556 1 Cu Cu4 2 0.3309 0.0000 0.8358 1 Cu Cu5 2 0.3386 0.5000 0.3479 1 Cu Cu6 2 0.3915 0.0000 0.0300 1 Cu Cu7 2 0.4595 0.5000 0.7131 1 Cu Cu8 2 0.4603 0.0000 0.2213 1 Se Se9 2 0.0465 0.0000 0.9941 1 Se Se10 2 0.0598 0.5000 0.4982 1 Se Se11 2 0.1731 0.5000 0.8640 1 Se Se12 2 0.1812 0.0000 0.3759 1 Se Se13 2 0.3023 0.0000 0.7424 1 Se Se14 2 0.3039 0.5000 0.2533 1 Se Se15 2 0.4228 0.0000 0.1232 1 Se Se16 2 0.4332 0.5000 0.6202 1 ]
ALEX_PBE
agm004819263
DyYHo2N4
data_[Dy1Y1Ho2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9968] _cell_length_b [3.4636] _cell_length_c [5.9970] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyYHo2N4] _chemical_formula_sum '[Dy1 Y1 Ho2 N4]' _cell_volume [117.4538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.0000 1 Ho Ho2 1 0.0000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.0000 0.5000 1 N N4 2 0.2489 0.0000 0.7481 1 N N5 2 0.2502 0.5000 0.2517 1 ]
ALEX_PBE
agm004117770
Mg2POs
data_[Mg4P2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1248] _cell_length_b [4.5884] _cell_length_c [9.3905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mg2POs] _chemical_formula_sum '[Mg4 P2 Os2]' _cell_volume [134.6402] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.9764 1 Mg Mg1 2 0.0000 0.5000 0.7705 1 P P2 2 0.0000 0.5000 0.2159 1 Os Os3 2 0.0000 0.0000 0.5372 1 ]
ALEX_PBE
agm004343863
ReRhPb2
data_[Re2Rh2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8900] _cell_length_b [3.2056] _cell_length_c [5.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1492] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReRhPb2] _chemical_formula_sum '[Re2 Rh2 Pb4]' _cell_volume [158.4961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.5000 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2476 0.5000 0.2492 1 ]
ALEX_PBE
agm002293857
Na2SnRhS4
data_[Na4Sn2Rh2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.6361] _cell_length_b [7.6044] _cell_length_c [6.7116] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5597] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Na2SnRhS4] _chemical_formula_sum '[Na4 Sn2 Rh2 S8]' _cell_volume [320.9586] _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 0.1773 0.0000 1 Na Na1 2 0.0000 0.4289 0.5000 1 Sn Sn2 2 0.0000 0.6864 0.0000 1 Rh Rh3 2 0.0000 0.9380 0.5000 1 S S4 4 0.2115 0.9224 0.9269 1 S S5 4 0.2494 0.6592 0.4611 1 ]
ALEX_SCAN
agm004103766
Mg3P
data_[Mg9P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9040] _cell_length_b [3.9040] _cell_length_c [21.0947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg3P] _chemical_formula_sum '[Mg9 P3]' _cell_volume [278.4349] _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 6 0.0000 0.0000 0.2765 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 P P2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005899038
Dy3ZrGa12
data_[Dy3Zr1Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2266] _cell_length_b [4.2266] _cell_length_c [17.0175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy3ZrGa12] _chemical_formula_sum '[Dy3 Zr1 Ga12]' _cell_volume [304.0067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2444 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.5000 0.1202 1 Ga Ga4 4 0.0000 0.5000 0.3731 1 Ga Ga5 2 0.5000 0.5000 0.2494 1 Ga Ga6 1 0.5000 0.5000 0.0000 1 Ga Ga7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001430752
KNaOsCl2
data_[K1Na1Os1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8480] _cell_length_b [4.8480] _cell_length_c [6.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaOsCl2] _chemical_formula_sum '[K1 Na1 Os1 Cl2]' _cell_volume [146.3363] _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 Na Na1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003487193
Ti2Zn6Ni
data_[Ti4Zn12Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4189] _cell_length_b [10.7983] _cell_length_c [3.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti2Zn6Ni] _chemical_formula_sum '[Ti4 Zn12 Ni2]' _cell_volume [270.6741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.2086 0.5000 1 Zn Zn1 8 0.1964 0.3582 0.0000 1 Zn Zn2 4 0.2357 0.5000 0.5000 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004826936
Ac4SbTe2S
data_[Ac4Sb1Te2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.0113] _cell_length_b [4.6175] _cell_length_c [8.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0242] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4SbTe2S] _chemical_formula_sum '[Ac4 Sb1 Te2 S1]' _cell_volume [285.4327] _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 0.2594 0.5000 0.2315 1 Ac Ac1 2 0.2724 0.0000 0.7771 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.0000 0.5000 0.5000 1 Te Te4 1 0.5000 0.0000 0.5000 1 S S5 1 0.5000 0.5000 0.0000 1 ]
OQMD
409715
GdY2Ag
data_[Gd4Y8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5611] _cell_length_b [7.5611] _cell_length_c [7.5611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdY2Ag] _chemical_formula_sum '[Gd4 Y8 Ag4]' _cell_volume [432.2633] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006137416
LaSc5Bi6
data_[La2Sc10Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5224] _cell_length_b [13.0441] _cell_length_c [7.5390] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaSc5Bi6] _chemical_formula_sum '[La2 Sc10 Bi12]' _cell_volume [696.4717] _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 Sc Sc1 4 0.0000 0.1585 0.5000 1 Sc Sc2 4 0.0000 0.3308 0.0000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 Bi Bi4 8 0.2375 0.3251 0.7378 1 Bi Bi5 4 0.2339 0.5000 0.2542 1 ]
OQMD
1046554
BaCrGa2
data_[Ba4Cr4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3523] _cell_length_b [7.3523] _cell_length_c [7.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCrGa2] _chemical_formula_sum '[Ba4 Cr4 Ga8]' _cell_volume [397.4311] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002136582
ZrAsRu
data_[Zr4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5046] _cell_length_b [3.9962] _cell_length_c [7.4500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrAsRu] _chemical_formula_sum '[Zr4 As4 Ru4]' _cell_volume [193.6541] _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 0.0221 0.7500 0.3151 1 As As1 4 0.2296 0.2500 0.1215 1 Ru Ru2 4 0.1502 0.7500 0.9405 1 ]
ALEX_PBE
agm001476606
BaRuNCl2
data_[Ba1Ru1N1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9912] _cell_length_b [5.9912] _cell_length_c [4.6714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaRuNCl2] _chemical_formula_sum '[Ba1 Ru1 N1 Cl2]' _cell_volume [167.6766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ru Ru1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-662756
NiCl2
data_[Ni1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.4668] _cell_length_b [8.4668] _cell_length_c [10.5835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiCl2] _chemical_formula_sum '[Ni1 Cl2]' _cell_volume [758.7059] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Cl Cl1 2 0.0000 0.0000 0.2367 1 ]
ALEX_PBE
agm004767472
Cs2PrTiO4
data_[Cs16Pr8Ti8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1815] _cell_length_b [13.6007] _cell_length_c [24.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2PrTiO4] _chemical_formula_sum '[Cs16 Pr8 Ti8 O32]' _cell_volume [2077.3343] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.0000 0.1824 1 Pr Pr1 8 0.0000 0.0000 0.0000 1 Ti Ti2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0507 0.1727 0.7138 1 ]
ALEX_PBE
agm003646597
Li4MgPd5
data_[Li4Mg1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0293] _cell_length_b [3.0293] _cell_length_c [15.1841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li4MgPd5] _chemical_formula_sum '[Li4 Mg1 Pd5]' _cell_volume [139.3353] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2103 1 Li Li1 2 0.0000 0.0000 0.4032 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.5000 0.5000 0.1094 1 Pd Pd4 2 0.5000 0.5000 0.3055 1 Pd Pd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003758870
DyYF5
data_[Dy4Y4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5852] _cell_length_b [7.2662] _cell_length_c [7.8105] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [DyYF5] _chemical_formula_sum '[Dy4 Y4 F20]' _cell_volume [496.9672] _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 Dy Dy1 4 0.0000 0.4829 0.2500 1 F F2 8 0.0006 0.3292 0.9778 1 F F3 8 0.2487 0.4868 0.3740 1 F F4 4 0.0000 0.1704 0.2500 1 ]
OQMD
301572
Pt3Se
data_[Pt6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9550] _cell_length_b [3.9550] _cell_length_c [8.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pt3Se] _chemical_formula_sum '[Pt6 Se2]' _cell_volume [127.4040] _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 [ Pt Pt0 4 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003322181
Ga2Sn2Pt7
data_[Ga4Sn4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0396] _cell_length_b [7.9180] _cell_length_c [5.6399] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2Sn2Pt7] _chemical_formula_sum '[Ga4 Sn4 Pt14]' _cell_volume [398.9129] _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 [ Ga Ga0 4 0.2333 0.5000 0.5873 1 Sn Sn1 4 0.0000 0.1945 0.0000 1 Pt Pt2 8 0.2275 0.2093 0.7472 1 Pt Pt3 4 0.0064 0.5000 0.2470 1 Pt Pt4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004286747
AlCo2Pb
data_[Al4Co8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2824] _cell_length_b [6.2824] _cell_length_c [6.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlCo2Pb] _chemical_formula_sum '[Al4 Co8 Pb4]' _cell_volume [247.9582] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002467382
NiSn3F
data_[Ni1Sn3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8390] _cell_length_b [4.8390] _cell_length_c [4.8390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiSn3F] _chemical_formula_sum '[Ni1 Sn3 F1]' _cell_volume [113.3102] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002267696
CuSeBr
data_[Cu2Se2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.9008] _cell_length_b [6.0766] _cell_length_c [6.2658] _cell_angle_alpha [111.9133] _cell_angle_beta [96.0792] _cell_angle_gamma [92.6690] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CuSeBr] _chemical_formula_sum '[Cu2 Se2 Br2]' _cell_volume [136.4178] _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 [ Cu Cu0 2 0.3985 0.5398 0.2598 1 Se Se1 2 0.0987 0.3106 0.8809 1 Br Br2 2 0.4118 0.7976 0.6557 1 ]
ALEX_PBE
agm002811323
CaTa2Co
data_[Ca4Ta8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0189] _cell_length_b [5.0189] _cell_length_c [16.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaTa2Co] _chemical_formula_sum '[Ca4 Ta8 Co4]' _cell_volume [416.6439] _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 Ta Ta1 8 0.0389 0.2500 0.1250 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005617570
Tb3Ni7Au2
data_[Tb9Ni21Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1272] _cell_length_b [5.1272] _cell_length_c [25.1198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Ni7Au2] _chemical_formula_sum '[Tb9 Ni21 Au6]' _cell_volume [571.8777] _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 [ Tb Tb0 6 0.0000 0.0000 0.1397 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0023 0.5012 0.9119 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Au Au4 6 0.0000 0.0000 0.3336 1 ]
ALEX_PBE
agm002655125
TiAs2C
data_[Ti4As8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2417] _cell_length_b [6.2417] _cell_length_c [6.2417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiAs2C] _chemical_formula_sum '[Ti4 As8 C4]' _cell_volume [243.1683] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1220384
Nd2Ga3Cu
data_[Nd2Ga3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4553] _cell_length_b [4.4553] _cell_length_c [7.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nd2Ga3Cu] _chemical_formula_sum '[Nd2 Ga3 Cu1]' _cell_volume [130.7786] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.2616 1 Nd Nd1 1 0.3333 0.6667 0.7321 1 Ga Ga2 1 0.0000 0.0000 0.9546 1 Ga Ga3 1 0.6667 0.3333 0.0423 1 Ga Ga4 1 0.6667 0.3333 0.4821 1 Cu Cu5 1 0.0000 0.0000 0.5273 1 ]
ALEX_PBE
agm003445250
Ac2TlHg4
data_[Ac4Tl2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6200] _cell_length_b [5.6200] _cell_length_c [16.5693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2TlHg4] _chemical_formula_sum '[Ac4 Tl2 Hg8]' _cell_volume [523.3365] _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 0.3795 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.1850 1 Hg Hg3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004701077
PmPr3Er3Te8
data_[Pm3Pr9Er9Te24] 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 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7992] _cell_length_b [8.7992] _cell_length_c [21.7338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmPr3Er3Te8] _chemical_formula_sum '[Pm3 Pr9 Er9 Te24]' _cell_volume [1457.3099] _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 9 0.0000 0.5000 0.5000 1 Pm Pm1 3 -0.0000 -0.0000 0.0000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Te Te3 18 0.0170 0.5085 0.2514 1 Te Te4 6 0.0000 0.0000 0.2555 1 ]
ALEX_PBE
agm004756294
Cs2MgInSb2
data_[Cs8Mg4In4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.3443] _cell_length_b [17.5674] _cell_length_c [7.3602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2MgInSb2] _chemical_formula_sum '[Cs8 Mg4 In4 Sb8]' _cell_volume [949.6192] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2397 0.6712 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2500 1 In In2 4 0.0000 0.5000 0.2500 1 Sb Sb3 8 0.2351 0.0906 0.5000 1 ]
ALEX_PBE
agm002474643
LaFe3Br
data_[La1Fe3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5176] _cell_length_b [4.5176] _cell_length_c [4.5176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaFe3Br] _chemical_formula_sum '[La1 Fe3 Br1]' _cell_volume [92.1972] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Fe Fe1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002105404
P3RuN
data_[P3Ru1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.8537] _cell_length_b [4.0672] _cell_length_c [4.9349] _cell_angle_alpha [67.1141] _cell_angle_beta [84.7704] _cell_angle_gamma [74.5000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [P3RuN] _chemical_formula_sum '[P3 Ru1 N1]' _cell_volume [68.6598] _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 [ P P0 1 0.1472 0.1958 0.3850 1 P P1 1 0.3318 0.7613 0.0153 1 P P2 1 0.8874 0.5794 0.6108 1 Ru Ru3 1 0.7147 0.1100 0.1404 1 N N4 1 0.1604 0.7978 0.6897 1 ]
ALEX_PBE
agm003631586
LaBiSb2
data_[La2Bi2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6109] _cell_length_b [4.6109] _cell_length_c [11.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaBiSb2] _chemical_formula_sum '[La2 Bi2 Sb4]' _cell_volume [240.2509] _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 0.5000 0.2702 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.7584 1 ]
ALEX_PBE
agm002961415
Be2Pd2Pb
data_[Be4Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8530] _cell_length_b [6.8530] _cell_length_c [3.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Pd2Pb] _chemical_formula_sum '[Be4 Pd4 Pb2]' _cell_volume [145.8479] _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 [ Be Be0 4 0.1183 0.3817 0.0000 1 Pd Pd1 4 0.1506 0.6506 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005904481
SmHo9Tm2
data_[Sm1Ho9Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9868] _cell_length_b [4.9868] _cell_length_c [14.9650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHo9Tm2] _chemical_formula_sum '[Sm1 Ho9 Tm2]' _cell_volume [372.1478] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.5000 0.1686 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Ho Ho3 2 0.5000 0.5000 0.3348 1 Ho Ho4 1 0.5000 0.5000 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.3342 1 ]
ALEX_PBE
agm001649208
RbLi2TlPb
data_[Rb1Li2Tl1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4907] _cell_length_b [5.4907] _cell_length_c [6.1381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLi2TlPb] _chemical_formula_sum '[Rb1 Li2 Tl1 Pb1]' _cell_volume [185.0516] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001407910
PmEuHoPb
data_[Pm4Eu4Ho4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9261] _cell_length_b [7.9261] _cell_length_c [7.9261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmEuHoPb] _chemical_formula_sum '[Pm4 Eu4 Ho4 Pb4]' _cell_volume [497.9473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1309105
NaGdSbTe3
data_[Na4Gd4Sb4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3797] _cell_length_b [15.6900] _cell_length_c [10.9672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaGdSbTe3] _chemical_formula_sum '[Na4 Gd4 Sb4 Te12]' _cell_volume [753.6422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2791 0.2500 1 Gd Gd1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0246 0.7500 1 Te Te3 8 0.0000 0.1421 0.5400 1 Te Te4 4 0.0000 0.3758 0.7500 1 ]
ALEX_PBE
agm005983106
Y4Ag3Ru
data_[Y4Ag3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5318] _cell_length_b [3.5318] _cell_length_c [14.7889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y4Ag3Ru] _chemical_formula_sum '[Y4 Ag3 Ru1]' _cell_volume [184.4748] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.5000 0.1117 1 Y Y1 2 0.5000 0.5000 0.3717 1 Ag Ag2 2 0.0000 0.0000 0.2449 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 Ru Ru4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004512140
Pr2NbGe4Ir3
data_[Pr2Nb1Ge4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2555] _cell_length_b [4.2555] _cell_length_c [10.7343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2NbGe4Ir3] _chemical_formula_sum '[Pr2 Nb1 Ge4 Ir3]' _cell_volume [194.3887] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.2602 1 Nb Nb1 1 0.5000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.8541 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Ge Ge4 1 0.5000 0.5000 0.5000 1 Ir Ir5 2 0.0000 0.5000 0.6218 1 Ir Ir6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003634054
YGeN2
data_[Y1Ge1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7841] _cell_length_b [3.7841] _cell_length_c [5.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YGeN2] _chemical_formula_sum '[Y1 Ge1 N2]' _cell_volume [63.5977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.6667 0.3333 0.6594 1 Ge Ge1 1 0.3333 0.6667 0.1831 1 N N2 1 0.3333 0.6667 0.5539 1 N N3 1 0.6667 0.3333 0.1225 1 ]
ALEX_PBE
agm005966224
Nb2GeRu5
data_[Nb4Ge2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4492] _cell_length_b [10.7620] _cell_length_c [4.0774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Nb2GeRu5] _chemical_formula_sum '[Nb4 Ge2 Ru10]' _cell_volume [239.1206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1760 0.8596 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 Ru Ru2 4 0.0740 0.2481 0.0000 1 Ru Ru3 4 0.1876 0.6093 0.5000 1 Ru Ru4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004086824
Mn2ZnTc
data_[Mn2Zn1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.5898] _cell_length_b [4.1235] _cell_length_c [5.0145] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Mn2ZnTc] _chemical_formula_sum '[Mn2 Zn1 Tc1]' _cell_volume [52.2751] _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 0.7582 0.5000 0.2598 1 Mn Mn1 1 0.9764 0.0000 0.9940 1 Zn Zn2 1 0.2512 0.5000 0.7672 1 Tc Tc3 1 0.5142 0.0000 0.4790 1 ]
ALEX_PBE
agm002308359
RbEuIr
data_[Rb3Eu3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Eu 1.2000 1.8500 1.1985 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2618] _cell_length_b [8.2618] _cell_length_c [4.4131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [RbEuIr] _chemical_formula_sum '[Rb3 Eu3 Ir3]' _cell_volume [260.8712] _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 [ Rb Rb0 3 0.0000 0.2558 0.5000 1 Eu Eu1 3 0.0000 0.5923 0.0000 1 Ir Ir2 2 0.3333 0.6667 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005476663
ReTc4Ru
data_[Re4Tc16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1248] _cell_length_b [7.1248] _cell_length_c [7.1248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReTc4Ru] _chemical_formula_sum '[Re4 Tc16 Ru4]' _cell_volume [361.6698] _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 16 0.1245 0.1245 0.8755 1 Re Re1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1471302
LaNdNi
data_[La3Nd3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5794] _cell_length_b [7.5794] _cell_length_c [4.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LaNdNi] _chemical_formula_sum '[La3 Nd3 Ni3]' _cell_volume [225.6115] _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 [ La La0 3 0.0000 0.5947 0.0000 1 Nd Nd1 2 0.3333 0.6667 0.5000 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 Ni Ni3 3 0.0000 0.2555 0.5000 1 ]
ALEX_PBE
agm001455439
LaTe2OsI
data_[La1Te2Os1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3023] _cell_length_b [5.3023] _cell_length_c [5.3425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTe2OsI] _chemical_formula_sum '[La1 Te2 Os1 I1]' _cell_volume [150.2042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001105842
Eu3InH
data_[Eu3In1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1072] _cell_length_b [5.1072] _cell_length_c [5.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Eu3InH] _chemical_formula_sum '[Eu3 In1 H1]' _cell_volume [133.2116] _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 3 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002981608
Tc(HC)2
data_[Tc2H4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [4.7725] _cell_length_b [4.7725] _cell_length_c [2.7741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tc(HC)2] _chemical_formula_sum '[Tc2 H4 C4]' _cell_volume [63.1844] _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 [ Tc Tc0 2 0.0000 0.0000 0.0000 1 H H1 4 0.1569 0.3431 0.0000 1 C C2 4 0.1079 0.6079 0.5000 1 ]
OQMD
508769
NdEu2Pa
data_[Nd4Eu8Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2558] _cell_length_b [8.2558] _cell_length_c [8.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdEu2Pa] _chemical_formula_sum '[Nd4 Eu8 Pa4]' _cell_volume [562.7081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Eu Eu1 8 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004399395
LaReRh2
data_[La1Re1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8771] _cell_length_b [2.8771] _cell_length_c [8.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaReRh2] _chemical_formula_sum '[La1 Re1 Rh2]' _cell_volume [67.5456] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.5000 0.5000 0.2917 1 ]
ALEX_PBE
agm001076886
Sn4IrPd2
data_[Sn8Ir2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1252] _cell_length_b [5.1252] _cell_length_c [13.1459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sn4IrPd2] _chemical_formula_sum '[Sn8 Ir2 Pd4]' _cell_volume [345.3048] _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 [ Sn Sn0 4 0.0000 0.0000 0.2011 1 Sn Sn1 4 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.3972 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
OQMD
381798
CsYb2Gd
data_[Cs4Yb8Gd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9734] _cell_length_b [8.9734] _cell_length_c [8.9734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsYb2Gd] _chemical_formula_sum '[Cs4 Yb8 Gd4]' _cell_volume [722.5635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Yb Yb1 8 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002875523
Mn2HgP
data_[Mn8Hg4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7096] _cell_length_b [4.7096] _cell_length_c [15.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2HgP] _chemical_formula_sum '[Mn8 Hg4 P4]' _cell_volume [334.7542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1385 0.2500 0.6250 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005832731
Np2PbO7
data_[Np6Pb3O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8485] _cell_length_b [3.8485] _cell_length_c [31.9167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Np2PbO7] _chemical_formula_sum '[Np6 Pb3 O21]' _cell_volume [409.3861] _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 [ Np Np0 6 0.0000 0.0000 0.0644 1 Pb Pb1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.1280 1 O O3 6 0.0000 0.0000 0.2821 1 O O4 6 0.0000 0.0000 0.4142 1 O O5 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004508880
Pa2Ni4SnGe3
data_[Pa2Ni4Sn1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1287] _cell_length_b [4.1287] _cell_length_c [9.8808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pa2Ni4SnGe3] _chemical_formula_sum '[Pa2 Ni4 Sn1 Ge3]' _cell_volume [168.4265] _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 [ Pa Pa0 2 0.0000 0.5000 0.2288 1 Ni Ni1 2 0.0000 0.5000 0.6449 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.0000 0.0000 0.5000 1 Ge Ge5 2 0.0000 0.5000 0.8770 1 Ge Ge6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003946023
MgReSe2
data_[Mg2Re2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1538] _cell_length_b [3.8445] _cell_length_c [12.3081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgReSe2] _chemical_formula_sum '[Mg2 Re2 Se4]' _cell_volume [149.2310] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5545 1 Re Re1 2 0.0000 0.5000 0.2835 1 Se Se2 2 0.0000 0.0000 0.9474 1 Se Se3 2 0.0000 0.5000 0.7147 1 ]
ALEX_PBE
agm005607081
NdY3Au2
data_[Nd2Y6Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.0138] _cell_length_b [9.0511] _cell_length_c [7.2080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [NdY3Au2] _chemical_formula_sum '[Nd2 Y6 Au4]' _cell_volume [327.0995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0760 0.0120 1 Y Y1 2 0.0000 0.3325 0.6483 1 Y Y2 2 0.5000 0.1692 0.3508 1 Y Y3 2 0.5000 0.4288 0.9874 1 Au Au4 2 0.0000 0.3531 0.2464 1 Au Au5 2 0.5000 0.1568 0.7552 1 ]
ALEX_PBE
agm004825729
Nd2SmErSe4
data_[Nd2Sm1Er1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2025] _cell_length_b [4.1016] _cell_length_c [7.3241] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6547] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2SmErSe4] _chemical_formula_sum '[Nd2 Sm1 Er1 Se4]' _cell_volume [204.9984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Sm Sm2 1 0.0000 0.5000 0.0000 1 Er Er3 1 0.5000 0.0000 0.0000 1 Se Se4 2 0.2528 0.0000 0.2401 1 Se Se5 2 0.2610 0.5000 0.7643 1 ]
ALEX_PBE
agm006072739
Y6In3Co
data_[Y12In6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.2272] _cell_length_b [5.2810] _cell_length_c [11.4645] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1583] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y6In3Co] _chemical_formula_sum '[Y12 In6 Co2]' _cell_volume [527.7075] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0408 0.2500 0.4163 1 Y Y1 2 0.1917 0.7500 0.1666 1 Y Y2 2 0.2805 0.2500 0.0054 1 Y Y3 2 0.3512 0.7500 0.8329 1 Y Y4 2 0.3743 0.2500 0.3489 1 Y Y5 2 0.3922 0.2500 0.6539 1 In In6 2 0.0119 0.7500 0.8787 1 In In7 2 0.0942 0.2500 0.7208 1 In In8 2 0.2734 0.7500 0.4767 1 Co Co9 2 0.4618 0.7500 0.0918 1 ]
ALEX_PBE
agm004857942
LaAg(SnSe2)2
data_[La1Ag1Sn2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1366] _cell_length_b [4.2959] _cell_length_c [7.6056] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5568] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaAg(SnSe2)2] _chemical_formula_sum '[La1 Ag1 Sn2 Se4]' _cell_volume [219.7208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2442 0.0000 0.7423 1 Se Se5 2 0.2511 0.5000 0.2528 1 ]
ALEX_PBE
agm003792949
LiCr2Cu
data_[Li2Cr4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2632] _cell_length_b [2.3428] _cell_length_c [4.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiCr2Cu] _chemical_formula_sum '[Li2 Cr4 Cu2]' _cell_volume [95.2436] _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 0.2440 0.0000 0.7378 1 Cr Cr1 2 0.2622 0.5000 0.2308 1 Cr Cr2 2 0.4960 0.5000 0.0157 1 Cu Cu3 2 0.4979 0.0000 0.5157 1 ]
ALEX_PBE
agm001342492
NdCuPbAu
data_[Nd4Cu4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1312] _cell_length_b [7.1312] _cell_length_c [7.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdCuPbAu] _chemical_formula_sum '[Nd4 Cu4 Pb4 Au4]' _cell_volume [362.6425] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001568348
TiAl2ZnAs
data_[Ti1Al2Zn1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8073] _cell_length_b [4.8073] _cell_length_c [4.7486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiAl2ZnAs] _chemical_formula_sum '[Ti1 Al2 Zn1 As1]' _cell_volume [109.7388] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001264689
BeCoB
data_[Be1Co1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3138] _cell_length_b [3.3138] _cell_length_c [2.4043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BeCoB] _chemical_formula_sum '[Be1 Co1 B1]' _cell_volume [22.8651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Co Co1 1 0.3333 0.6667 0.0000 1 B B2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm002649358
Ir2PbBr
data_[Ir8Pb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6881] _cell_length_b [6.6881] _cell_length_c [6.6881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ir2PbBr] _chemical_formula_sum '[Ir8 Pb4 Br4]' _cell_volume [299.1692] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 8 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002342819
LiY(PPd)2
data_[Li1Y1P2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0976] _cell_length_b [4.0976] _cell_length_c [6.3782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiY(PPd)2] _chemical_formula_sum '[Li1 Y1 P2 Pd2]' _cell_volume [92.7438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.7323 1 Pd Pd3 2 0.3333 0.6667 0.3256 1 ]
ALEX_PBE
agm003335390
La2Mg3Ga4
data_[La8Mg12Ga16] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.2193] _cell_length_b [16.6971] _cell_length_c [7.9839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Mg3Ga4] _chemical_formula_sum '[La8 Mg12 Ga16]' _cell_volume [829.0768] _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 0.0000 0.1000 0.4038 1 Mg Mg1 8 0.2500 0.2321 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ga Ga3 8 0.0000 0.1690 0.0167 1 Ga Ga4 8 0.2500 0.0657 0.7500 1 ]
ALEX_PBE
agm004968318
LiPm2CrO6
data_[Li1Pm2Cr1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2190] _cell_length_b [5.2190] _cell_length_c [4.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiPm2CrO6] _chemical_formula_sum '[Li1 Pm2 Cr1 O6]' _cell_volume [128.4315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5755 1 Pm Pm1 2 0.0000 0.5000 0.0196 1 Cr Cr2 1 0.5000 0.5000 0.5870 1 O O3 4 0.2662 0.2662 0.7161 1 O O4 1 0.0000 0.0000 0.1599 1 O O5 1 0.5000 0.5000 0.2209 1 ]
ALEX_PBE
agm001997264
Nd2EuBr
data_[Nd6Eu3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6347] _cell_length_b [3.6347] _cell_length_c [35.3641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2EuBr] _chemical_formula_sum '[Nd6 Eu3 Br3]' _cell_volume [404.6015] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.9016 1 Eu Eu1 3 0.0000 0.0000 0.0000 1 Br Br2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002524163
MgMnRh3
data_[Mg1Mn1Rh3] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4586] _cell_length_b [4.4586] _cell_length_c [4.4586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgMnRh3] _chemical_formula_sum '[Mg1 Mn1 Rh3]' _cell_volume [88.6353] _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 [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Rh Rh2 3 0.0000 0.0000 0.5000 1 ]
OQMD
777963
ScTlCrPd
data_[Sc4Tl4Cr4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6485] _cell_length_b [6.6485] _cell_length_c [6.6485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTlCrPd] _chemical_formula_sum '[Sc4 Tl4 Cr4 Pd4]' _cell_volume [293.8785] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003527380
Pm8SiPb2
data_[Pm16Si2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7495] _cell_length_b [5.2030] _cell_length_c [6.8880] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8SiPb2] _chemical_formula_sum '[Pm16 Si2 Pb4]' _cell_volume [683.5172] _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 0.0145 0.0000 0.7776 1 Pm Pm1 4 0.0882 0.5000 0.4614 1 Pm Pm2 4 0.1501 0.5000 0.0024 1 Pm Pm3 4 0.2174 0.0000 0.3231 1 Si Si4 2 0.0000 0.5000 0.0000 1 Pb Pb5 4 0.1781 0.0000 0.7561 1 ]