Datasets:
chaitjo
/
MP20_ADiT

Dataset card Data Studio Files
xet
Community
1
Unnamed: 0.1
int64
0
27.1k
Unnamed: 0
int64
0
45.2k
material_id
stringlengths
4
10
formation_energy_per_atom
float64
-5.15
0.08
band_gap
float64
0
17.9
pretty_formula
stringlengths
1
18
e_above_hull
float64
0
0.08
elements
stringlengths
5
40
cif
stringlengths
689
1.73k
spacegroup.number
int64
1
229
spacegroup.number.conv
int64
1
229
cif.conv
stringlengths
696
5.07k
700
13,267
mp-21316
-0.820187
0
TaSiIr
0
['Ta', 'Si', 'Ir']
# generated using pymatgen data_TaSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81427900 _cell_length_b 6.43128100 _cell_length_c 7.32752100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiIr _chemical_formula_sum 'Ta4 Si4 Ir4' _cell_volume 179.74921984 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.52422600 0.82782200 1 Ta Ta1 1 0.25000000 0.97577400 0.32782200 1 Ta Ta2 1 0.75000000 0.02422600 0.67217800 1 Ta Ta3 1 0.25000000 0.47577400 0.17217800 1 Si Si4 1 0.25000000 0.23260100 0.87601900 1 Si Si5 1 0.25000000 0.73260100 0.62398100 1 Si Si6 1 0.75000000 0.76739900 0.12398100 1 Si Si7 1 0.75000000 0.26739900 0.37601900 1 Ir Ir8 1 0.25000000 0.85461400 0.93510400 1 Ir Ir9 1 0.25000000 0.35461400 0.56489600 1 Ir Ir10 1 0.75000000 0.64538600 0.43510400 1 Ir Ir11 1 0.75000000 0.14538600 0.06489600 1
62
62
# generated using pymatgen data_TaSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81427900 _cell_length_b 6.43128100 _cell_length_c 7.32752100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiIr _chemical_formula_sum 'Ta4 Si4 Ir4' _cell_volume 179.74921984 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.52422600 0.17217800 1.0 Ta Ta1 1 0.25000000 0.97577400 0.67217800 1.0 Ta Ta2 1 0.75000000 0.02422600 0.32782200 1.0 Ta Ta3 1 0.25000000 0.47577400 0.82782200 1.0 Si Si4 1 0.25000000 0.23260100 0.12398100 1.0 Si Si5 1 0.25000000 0.73260100 0.37601900 1.0 Si Si6 1 0.75000000 0.76739900 0.87601900 1.0 Si Si7 1 0.75000000 0.26739900 0.62398100 1.0 Ir Ir8 1 0.25000000 0.85461400 0.06489600 1.0 Ir Ir9 1 0.25000000 0.35461400 0.43510400 1.0 Ir Ir10 1 0.75000000 0.64538600 0.56489600 1.0 Ir Ir11 1 0.75000000 0.14538600 0.93510400 1.0
701
31,180
mp-1213011
-0.88927
0
ErSbIr
0.022322
['Er', 'Ir', 'Sb']
# generated using pymatgen data_ErSbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47903900 _cell_length_b 7.12973200 _cell_length_c 7.98613300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbIr _chemical_formula_sum 'Er4 Sb4 Ir4' _cell_volume 255.03194790 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.51286400 0.18865000 1 Er Er1 1 0.75000000 0.48713600 0.81135000 1 Er Er2 1 0.75000000 0.98713600 0.68865000 1 Er Er3 1 0.25000000 0.01286400 0.31135000 1 Sb Sb4 1 0.25000000 0.67423000 0.58685600 1 Sb Sb5 1 0.75000000 0.32577000 0.41314400 1 Sb Sb6 1 0.75000000 0.82577000 0.08685600 1 Sb Sb7 1 0.25000000 0.17423000 0.91314400 1 Ir Ir8 1 0.25000000 0.78613300 0.90767500 1 Ir Ir9 1 0.75000000 0.21386700 0.09232500 1 Ir Ir10 1 0.75000000 0.71386700 0.40767500 1 Ir Ir11 1 0.25000000 0.28613300 0.59232500 1
62
62
# generated using pymatgen data_ErSbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47903900 _cell_length_b 7.12973200 _cell_length_c 7.98613300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSbIr _chemical_formula_sum 'Er4 Sb4 Ir4' _cell_volume 255.03194790 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.51286400 0.81135000 1.0 Er Er1 1 0.75000000 0.48713600 0.18865000 1.0 Er Er2 1 0.75000000 0.98713600 0.31135000 1.0 Er Er3 1 0.25000000 0.01286400 0.68865000 1.0 Sb Sb4 1 0.25000000 0.67423000 0.41314400 1.0 Sb Sb5 1 0.75000000 0.32577000 0.58685600 1.0 Sb Sb6 1 0.75000000 0.82577000 0.91314400 1.0 Sb Sb7 1 0.25000000 0.17423000 0.08685600 1.0 Ir Ir8 1 0.25000000 0.78613300 0.09232500 1.0 Ir Ir9 1 0.75000000 0.21386700 0.90767500 1.0 Ir Ir10 1 0.75000000 0.71386700 0.59232500 1.0 Ir Ir11 1 0.25000000 0.28613300 0.40767500 1.0
702
16,898
mp-556275
-2.527796
3.7232
Rb2Al2Sb2O7
0
['Al', 'O', 'Rb', 'Sb']
# generated using pymatgen data_Rb2Al2Sb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74799552 _cell_length_b 5.74799552 _cell_length_c 8.58503800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Al2Sb2O7 _chemical_formula_sum 'Rb2 Al2 Sb2 O7' _cell_volume 245.64375040 _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 0.66666700 0.33333300 0.40736700 1 Rb Rb1 1 0.33333300 0.66666700 0.59263300 1 Al Al2 1 0.00000000 0.00000000 0.79853800 1 Al Al3 1 0.00000000 0.00000000 0.20146200 1 Sb Sb4 1 0.33333300 0.66666700 0.15264900 1 Sb Sb5 1 0.66666700 0.33333300 0.84735100 1 O O6 1 0.33443000 0.16721500 0.72131000 1 O O7 1 0.16721500 0.83278500 0.27869000 1 O O8 1 0.83278500 0.16721500 0.72131000 1 O O9 1 0.83278500 0.66557000 0.72131000 1 O O10 1 0.66557000 0.83278500 0.27869000 1 O O11 1 0.00000000 0.00000000 0.00000000 1 O O12 1 0.16721500 0.33443000 0.27869000 1
164
164
# generated using pymatgen data_Rb2Al2Sb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74799552 _cell_length_b 5.74799552 _cell_length_c 8.58503800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Al2Sb2O7 _chemical_formula_sum 'Rb2 Al2 Sb2 O7' _cell_volume 245.64373685 _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 0.66666667 0.33333333 0.40736700 1.0 Rb Rb1 1 0.33333333 0.66666667 0.59263300 1.0 Al Al2 1 0.00000000 0.00000000 0.79853800 1.0 Al Al3 1 0.00000000 0.00000000 0.20146200 1.0 Sb Sb4 1 0.33333333 0.66666667 0.15264900 1.0 Sb Sb5 1 0.66666667 0.33333333 0.84735100 1.0 O O6 1 0.33443000 0.16721500 0.72131000 1.0 O O7 1 0.16721500 0.83278500 0.27869000 1.0 O O8 1 0.83278500 0.16721500 0.72131000 1.0 O O9 1 0.83278500 0.66557000 0.72131000 1.0 O O10 1 0.66557000 0.83278500 0.27869000 1.0 O O11 1 0.00000000 0.00000000 0.00000000 1.0 O O12 1 0.16721500 0.33443000 0.27869000 1.0
703
40,334
mp-36539
-0.911282
1.0923
KBiSe2
0.054311
['Bi', 'K', 'Se']
# generated using pymatgen data_KBiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77709613 _cell_length_b 7.77709613 _cell_length_c 7.77709613 _cell_angle_alpha 133.21577064 _cell_angle_beta 133.21577064 _cell_angle_gamma 68.31549584 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiSe2 _chemical_formula_sum 'K2 Bi2 Se4' _cell_volume 245.41772237 _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 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.75000000 0.25000000 0.50000000 1 Bi Bi2 1 0.50000000 0.50000000 0.00000000 1 Bi Bi3 1 0.25000000 0.75000000 0.50000000 1 Se Se4 1 0.72782600 0.72782600 0.00000000 1 Se Se5 1 0.47782600 0.97782600 0.50000000 1 Se Se6 1 0.27217400 0.27217400 0.00000000 1 Se Se7 1 0.02217400 0.52217400 0.50000000 1
141
141
# generated using pymatgen data_KBiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17535000 _cell_length_b 6.17535000 _cell_length_c 12.87101401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiSe2 _chemical_formula_sum 'K4 Bi4 Se8' _cell_volume 490.83544551 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1.0 K K1 1 0.50000000 0.00000000 0.75000000 1.0 K K2 1 0.50000000 0.50000000 0.50000000 1.0 K K3 1 0.00000000 0.50000000 0.25000000 1.0 Bi Bi4 1 0.50000000 0.50000000 0.00000000 1.0 Bi Bi5 1 0.00000000 0.50000000 0.75000000 1.0 Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0 Bi Bi7 1 0.50000000 0.00000000 0.25000000 1.0 Se Se8 1 0.50000000 0.50000000 0.77217400 1.0 Se Se9 1 0.00000000 0.50000000 0.52217400 1.0 Se Se10 1 0.00000000 0.00000000 0.72782600 1.0 Se Se11 1 0.00000000 0.50000000 0.97782600 1.0 Se Se12 1 0.00000000 0.00000000 0.27217400 1.0 Se Se13 1 0.50000000 0.00000000 0.02217400 1.0 Se Se14 1 0.50000000 0.50000000 0.22782600 1.0 Se Se15 1 0.50000000 0.00000000 0.47782600 1.0
704
15,864
mp-552008
-2.468236
1.4562
DyBi2ClO4
0
['Dy', 'Bi', 'Cl', 'O']
# generated using pymatgen data_DyBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89735200 _cell_length_b 3.89735200 _cell_length_c 9.07588200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBi2ClO4 _chemical_formula_sum 'Dy1 Bi2 Cl1 O4' _cell_volume 137.85677196 _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 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72297300 1 Bi Bi2 1 0.50000000 0.50000000 0.27702700 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15268100 1 O O5 1 0.50000000 0.00000000 0.15268100 1 O O6 1 0.50000000 0.00000000 0.84731900 1 O O7 1 0.00000000 0.50000000 0.84731900 1
123
123
# generated using pymatgen data_DyBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89735200 _cell_length_b 3.89735200 _cell_length_c 9.07588200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBi2ClO4 _chemical_formula_sum 'Dy1 Bi2 Cl1 O4' _cell_volume 137.85677196 _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 0.00000000 0.00000000 0.00000000 1.0 Bi Bi1 1 0.50000000 0.50000000 0.72297300 1.0 Bi Bi2 1 0.50000000 0.50000000 0.27702700 1.0 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0 O O4 1 0.00000000 0.50000000 0.15268100 1.0 O O5 1 0.50000000 0.00000000 0.15268100 1.0 O O6 1 0.50000000 0.00000000 0.84731900 1.0 O O7 1 0.00000000 0.50000000 0.84731900 1.0
705
40,379
mp-7107
-1.01076
0
Er(SiPt)2
0.054434
['Er', 'Pt', 'Si']
# generated using pymatgen data_Er(SiPt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74665039 _cell_length_b 5.74665039 _cell_length_c 5.74665039 _cell_angle_alpha 137.35551833 _cell_angle_beta 137.35551833 _cell_angle_gamma 61.89149993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(SiPt)2 _chemical_formula_sum 'Er1 Si2 Pt2' _cell_volume 86.07860224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.61716000 0.61716000 0.00000000 1 Si Si2 1 0.38284000 0.38284000 0.00000000 1 Pt Pt3 1 0.75000000 0.25000000 0.50000000 1 Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
139
139
# generated using pymatgen data_Er(SiPt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17911200 _cell_length_b 4.17911200 _cell_length_c 9.85728201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(SiPt)2 _chemical_formula_sum 'Er2 Si4 Pt4' _cell_volume 172.15720484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1.0 Er Er1 1 0.50000000 0.50000000 0.50000000 1.0 Si Si2 1 0.50000000 0.50000000 0.88284000 1.0 Si Si3 1 0.00000000 0.00000000 0.61716000 1.0 Si Si4 1 0.00000000 0.00000000 0.38284000 1.0 Si Si5 1 0.50000000 0.50000000 0.11716000 1.0 Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0 Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0 Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0 Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
706
40,000
mp-1007637
-0.220878
2.8834
KNaH2
0.055385
['K', 'Na', 'H']
# generated using pymatgen data_KNaH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78323300 _cell_length_b 3.78323300 _cell_length_c 5.33767000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaH2 _chemical_formula_sum 'K1 Na1 H2' _cell_volume 76.39728037 _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 0.50000000 0.50000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.50000000 0.50000000 1
123
123
# generated using pymatgen data_KNaH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78323300 _cell_length_b 3.78323300 _cell_length_c 5.33767000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaH2 _chemical_formula_sum 'K1 Na1 H2' _cell_volume 76.39728037 _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 0.50000000 0.50000000 0.00000000 1.0 Na Na1 1 0.00000000 0.00000000 0.50000000 1.0 H H2 1 0.00000000 0.00000000 0.00000000 1.0 H H3 1 0.50000000 0.50000000 0.50000000 1.0
707
21,372
mp-561118
-1.061987
2.0323
ZnS
0.001144
['S', 'Zn']
# generated using pymatgen data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85340644 _cell_length_b 3.85340644 _cell_length_c 25.18961900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000763 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn8 S8' _cell_volume 323.92303709 _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 Zn Zn0 1 0.33333300 0.66666700 0.75000700 1 Zn Zn1 1 0.33333300 0.66666700 0.12500600 1 Zn Zn2 1 0.00000000 0.00000000 0.00001600 1 Zn Zn3 1 0.66666700 0.33333300 0.87504600 1 Zn Zn4 1 0.66666700 0.33333300 0.25000700 1 Zn Zn5 1 0.33333300 0.66666700 0.37504600 1 Zn Zn6 1 0.00000000 0.00000000 0.50001600 1 Zn Zn7 1 0.66666700 0.33333300 0.62500600 1 S S8 1 0.00000000 0.00000000 0.59378400 1 S S9 1 0.66666700 0.33333300 0.96877900 1 S S10 1 0.33333300 0.66666700 0.21871400 1 S S11 1 0.66666700 0.33333300 0.34384800 1 S S12 1 0.33333300 0.66666700 0.84384800 1 S S13 1 0.33333300 0.66666700 0.46877900 1 S S14 1 0.66666700 0.33333300 0.71871400 1 S S15 1 0.00000000 0.00000000 0.09378400 1
186
186
# generated using pymatgen data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85340644 _cell_length_b 3.85340644 _cell_length_c 25.18961900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn8 S8' _cell_volume 323.92306128 _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 Zn Zn0 1 0.33333333 0.66666667 0.75000700 1.0 Zn Zn1 1 0.33333333 0.66666667 0.12500600 1.0 Zn Zn2 1 0.00000000 0.00000000 0.00001600 1.0 Zn Zn3 1 0.66666667 0.33333333 0.87504600 1.0 Zn Zn4 1 0.66666667 0.33333333 0.25000700 1.0 Zn Zn5 1 0.33333333 0.66666667 0.37504600 1.0 Zn Zn6 1 0.00000000 0.00000000 0.50001600 1.0 Zn Zn7 1 0.66666667 0.33333333 0.62500600 1.0 S S8 1 0.00000000 0.00000000 0.59378400 1.0 S S9 1 0.66666667 0.33333333 0.96877900 1.0 S S10 1 0.33333333 0.66666667 0.21871400 1.0 S S11 1 0.66666667 0.33333333 0.34384800 1.0 S S12 1 0.33333333 0.66666667 0.84384800 1.0 S S13 1 0.33333333 0.66666667 0.46877900 1.0 S S14 1 0.66666667 0.33333333 0.71871400 1.0 S S15 1 0.00000000 0.00000000 0.09378400 1.0
708
28,901
mp-644278
-0.601333
0
Y2H2C
0.015111
['Y', 'H', 'C']
# generated using pymatgen data_Y2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67190164 _cell_length_b 3.67190164 _cell_length_c 6.02386200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999357 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H2C _chemical_formula_sum 'Y2 H2 C1' _cell_volume 70.33763358 _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 0.66666700 0.33333300 0.77467200 1 Y Y1 1 0.33333300 0.66666700 0.22532800 1 H H2 1 0.66666700 0.33333300 0.39148000 1 H H3 1 0.33333300 0.66666700 0.60852000 1 C C4 1 0.00000000 0.00000000 0.00000000 1
164
164
# generated using pymatgen data_Y2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67190164 _cell_length_b 3.67190164 _cell_length_c 6.02386200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H2C _chemical_formula_sum 'Y2 H2 C1' _cell_volume 70.33762891 _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 0.66666667 0.33333333 0.77467200 1.0 Y Y1 1 0.33333333 0.66666667 0.22532800 1.0 H H2 1 0.66666667 0.33333333 0.39148000 1.0 H H3 1 0.33333333 0.66666667 0.60852000 1.0 C C4 1 0.00000000 0.00000000 0.00000000 1.0
709
10,370
mp-554702
-3.580522
5.6395
NaZr2NiF11
0
['F', 'Na', 'Ni', 'Zr']
# generated using pymatgen data_NaZr2NiF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71927828 _cell_length_b 5.71927828 _cell_length_c 7.87009535 _cell_angle_alpha 69.24718594 _cell_angle_beta 69.24718594 _cell_angle_gamma 72.78945205 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2NiF11 _chemical_formula_sum 'Na1 Zr2 Ni1 F11' _cell_volume 220.79837631 _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 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.50805300 0.50805300 0.76232100 1 Zr Zr2 1 0.49194700 0.49194700 0.23767900 1 Ni Ni3 1 0.00000000 0.00000000 0.50000000 1 F F4 1 0.22067900 0.81390100 0.68522900 1 F F5 1 0.18609900 0.77932100 0.31477100 1 F F6 1 0.77932100 0.18609900 0.31477100 1 F F7 1 0.81390100 0.22067900 0.68522900 1 F F8 1 0.50000000 0.50000000 0.50000000 1 F F9 1 0.67216700 0.32783300 0.00000000 1 F F10 1 0.32783300 0.67216700 0.00000000 1 F F11 1 0.24369300 0.24369300 0.35215900 1 F F12 1 0.75630700 0.75630700 0.64784100 1 F F13 1 0.26850000 0.26850000 0.88947500 1 F F14 1 0.73150000 0.73150000 0.11052500 1
12
12
# generated using pymatgen data_NaZr2NiF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.20744800 _cell_length_b 6.78700800 _cell_length_c 7.87009535 _cell_angle_alpha 90.00000000 _cell_angle_beta 116.11653744 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2NiF11 _chemical_formula_sum 'Na2 Zr4 Ni2 F22' _cell_volume 441.59675249 _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 1 0.00000000 0.00000000 0.00000000 1.0 Na Na1 1 0.50000000 0.50000000 0.00000000 1.0 Zr Zr2 1 0.00805300 0.50000000 0.23767900 1.0 Zr Zr3 1 0.99194700 0.50000000 0.76232100 1.0 Zr Zr4 1 0.50805300 0.00000000 0.23767900 1.0 Zr Zr5 1 0.49194700 0.00000000 0.76232100 1.0 Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0 Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0 F F8 1 0.01729000 0.79661100 0.31477100 1.0 F F9 1 0.98271000 0.79661100 0.68522900 1.0 F F10 1 0.98271000 0.20338900 0.68522900 1.0 F F11 1 0.01729000 0.20338900 0.31477100 1.0 F F12 1 0.00000000 0.50000000 0.50000000 1.0 F F13 1 0.00000000 0.32783300 0.00000000 1.0 F F14 1 0.00000000 0.67216700 0.00000000 1.0 F F15 1 0.74369300 0.50000000 0.64784100 1.0 F F16 1 0.25630700 0.50000000 0.35215900 1.0 F F17 1 0.76850000 0.50000000 0.11052500 1.0 F F18 1 0.23150000 0.50000000 0.88947500 1.0 F F19 1 0.51729000 0.29661100 0.31477100 1.0 F F20 1 0.48271000 0.29661100 0.68522900 1.0 F F21 1 0.48271000 0.70338900 0.68522900 1.0 F F22 1 0.51729000 0.70338900 0.31477100 1.0 F F23 1 0.50000000 0.00000000 0.50000000 1.0 F F24 1 0.50000000 0.82783300 0.00000000 1.0 F F25 1 0.50000000 0.17216700 0.00000000 1.0 F F26 1 0.24369300 0.00000000 0.64784100 1.0 F F27 1 0.75630700 0.00000000 0.35215900 1.0 F F28 1 0.26850000 0.00000000 0.11052500 1.0 F F29 1 0.73150000 0.00000000 0.88947500 1.0
710
41,043
mp-1072011
-0.321089
0
HoCuPb
0.059391
['Cu', 'Ho', 'Pb']
# generated using pymatgen data_HoCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58734362 _cell_length_b 4.58734362 _cell_length_c 7.46865200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999451 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCuPb _chemical_formula_sum 'Ho2 Cu2 Pb2' _cell_volume 136.11168956 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.50000000 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.33333300 0.66666700 0.25000000 1 Cu Cu3 1 0.66666700 0.33333300 0.75000000 1 Pb Pb4 1 0.33333300 0.66666700 0.75000000 1 Pb Pb5 1 0.66666700 0.33333300 0.25000000 1
194
194
# generated using pymatgen data_HoCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58734362 _cell_length_b 4.58734362 _cell_length_c 7.46865200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCuPb _chemical_formula_sum 'Ho2 Cu2 Pb2' _cell_volume 136.11168208 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0 Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0 Pb Pb4 1 0.33333333 0.66666667 0.75000000 1.0 Pb Pb5 1 0.66666667 0.33333333 0.25000000 1.0
711
43,649
mp-1205786
-0.25603
0
Y3Ru2
0.071734
['Ru', 'Y']
# generated using pymatgen data_Y3Ru2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74746600 _cell_length_b 7.63970869 _cell_length_c 7.63970919 _cell_angle_alpha 119.99999946 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ru2 _chemical_formula_sum 'Y6 Ru4' _cell_volume 239.96401675 _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 1 0.75000000 0.61697900 0.69514900 1 Y Y1 1 0.25000000 0.38302100 0.30485100 1 Y Y2 1 0.75000000 0.07817100 0.38302100 1 Y Y3 1 0.25000000 0.92182900 0.61697900 1 Y Y4 1 0.75000000 0.30485100 0.92182900 1 Y Y5 1 0.25000000 0.69514900 0.07817100 1 Ru Ru6 1 0.75000000 0.66666700 0.33333300 1 Ru Ru7 1 0.25000000 0.33333300 0.66666700 1 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1 Ru Ru9 1 0.50000000 0.00000000 0.00000000 1
176
176
# generated using pymatgen data_Y3Ru2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63970885 _cell_length_b 7.63970885 _cell_length_c 4.74746600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ru2 _chemical_formula_sum 'Y6 Ru4' _cell_volume 239.96400968 _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 1 0.30485100 0.92183000 0.75000000 1.0 Y Y1 1 0.69514900 0.07817000 0.25000000 1.0 Y Y2 1 0.61697900 0.69514900 0.75000000 1.0 Y Y3 1 0.38302100 0.30485100 0.25000000 1.0 Y Y4 1 0.07817000 0.38302100 0.75000000 1.0 Y Y5 1 0.92183000 0.61697900 0.25000000 1.0 Ru Ru6 1 0.66666667 0.33333333 0.75000000 1.0 Ru Ru7 1 0.33333333 0.66666667 0.25000000 1.0 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0 Ru Ru9 1 0.00000000 0.00000000 0.50000000 1.0
712
38,289
mp-1308540
-1.924841
1.5376
CrO
0.047316
['Cr', 'O']
# generated using pymatgen data_CrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09930201 _cell_length_b 6.62094796 _cell_length_c 6.37632104 _cell_angle_alpha 61.40931254 _cell_angle_beta 88.41399618 _cell_angle_gamma 113.52460888 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrO _chemical_formula_sum 'Cr4 O4' _cell_volume 101.37982725 _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 Cr Cr0 1 0.60051000 0.50052200 0.89990300 1 Cr Cr1 1 0.09975400 0.49977300 0.40003300 1 Cr Cr2 1 0.10023000 0.00019100 0.90022500 1 Cr Cr3 1 0.59985200 0.00006900 0.39988600 1 O O4 1 0.99529600 0.39292000 0.14601000 1 O O5 1 0.49497600 0.89260400 0.14634900 1 O O6 1 0.70452400 0.10685700 0.65396900 1 O O7 1 0.20475700 0.60716800 0.65362600 1
2
2
# generated using pymatgen data_CrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04390975 _cell_length_b 3.09930201 _cell_length_c 5.40118900 _cell_angle_alpha 90.54969813 _cell_angle_beta 93.86995741 _cell_angle_gamma 94.30132687 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrO _chemical_formula_sum 'Cr2 O2' _cell_volume 50.68991354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.50000000 1.0 Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0 O O2 1 0.96907350 0.50236050 0.74611550 1.0 O O3 1 0.03092650 0.49763950 0.25388450 1.0
713
3,762
mp-20059
-0.570863
0
ZrMnGe
0
['Zr', 'Mn', 'Ge']
# generated using pymatgen data_ZrMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79978600 _cell_length_b 6.74313700 _cell_length_c 7.83990300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnGe _chemical_formula_sum 'Zr4 Mn4 Ge4' _cell_volume 200.87773876 _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 1 0.25000000 0.53306900 0.67896900 1 Zr Zr1 1 0.25000000 0.03306900 0.82103100 1 Zr Zr2 1 0.75000000 0.96693100 0.17896900 1 Zr Zr3 1 0.75000000 0.46693100 0.32103100 1 Mn Mn4 1 0.75000000 0.86627500 0.56178100 1 Mn Mn5 1 0.25000000 0.13372500 0.43821900 1 Mn Mn6 1 0.75000000 0.36627500 0.93821900 1 Mn Mn7 1 0.25000000 0.63372500 0.06178100 1 Ge Ge8 1 0.75000000 0.73799200 0.87581900 1 Ge Ge9 1 0.25000000 0.76200800 0.37581900 1 Ge Ge10 1 0.25000000 0.26200800 0.12418100 1 Ge Ge11 1 0.75000000 0.23799200 0.62418100 1
62
62
# generated using pymatgen data_ZrMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79978600 _cell_length_b 6.74313700 _cell_length_c 7.83990300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnGe _chemical_formula_sum 'Zr4 Mn4 Ge4' _cell_volume 200.87773876 _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 1 0.25000000 0.53306900 0.32103100 1.0 Zr Zr1 1 0.25000000 0.03306900 0.17896900 1.0 Zr Zr2 1 0.75000000 0.96693100 0.82103100 1.0 Zr Zr3 1 0.75000000 0.46693100 0.67896900 1.0 Mn Mn4 1 0.75000000 0.86627500 0.43821900 1.0 Mn Mn5 1 0.25000000 0.13372500 0.56178100 1.0 Mn Mn6 1 0.75000000 0.36627500 0.06178100 1.0 Mn Mn7 1 0.25000000 0.63372500 0.93821900 1.0 Ge Ge8 1 0.75000000 0.73799200 0.12418100 1.0 Ge Ge9 1 0.25000000 0.76200800 0.62418100 1.0 Ge Ge10 1 0.25000000 0.26200800 0.87581900 1.0 Ge Ge11 1 0.75000000 0.23799200 0.37581900 1.0
714
10,706
mp-1543154
-3.019225
2.8029
MgMnF6
0
['F', 'Mg', 'Mn']
# generated using pymatgen data_MgMnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36269891 _cell_length_b 5.36269891 _cell_length_c 5.36269890 _cell_angle_alpha 58.25307265 _cell_angle_beta 58.25307265 _cell_angle_gamma 58.25306938 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnF6 _chemical_formula_sum 'Mg1 Mn1 F6' _cell_volume 104.68841460 _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 0.50000000 0.50000000 0.50000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.67512100 0.84800400 0.23712000 1 F F3 1 0.84800400 0.23712000 0.67512100 1 F F4 1 0.76288000 0.32487900 0.15199600 1 F F5 1 0.15199600 0.76288000 0.32487900 1 F F6 1 0.32487900 0.15199600 0.76288000 1 F F7 1 0.23712000 0.67512100 0.84800400 1
148
148
# generated using pymatgen data_MgMnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22048013 _cell_length_b 5.22048013 _cell_length_c 13.30663805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnF6 _chemical_formula_sum 'Mg3 Mn3 F18' _cell_volume 314.06523863 _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 1 0.33333333 0.66666667 0.16666667 1.0 Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0 Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0 Mn Mn4 1 0.66666667 0.33333333 0.33333333 1.0 Mn Mn5 1 0.33333333 0.66666667 0.66666667 1.0 F F6 1 0.07207767 0.31703833 0.07991833 1.0 F F7 1 0.68296167 0.75503933 0.07991833 1.0 F F8 1 0.42170600 0.40541100 0.25341500 1.0 F F9 1 0.98370500 0.57829400 0.25341500 1.0 F F10 1 0.59458900 0.01629500 0.25341500 1.0 F F11 1 0.24496067 0.92792233 0.07991833 1.0 F F12 1 0.73874433 0.65037167 0.41325167 1.0 F F13 1 0.34962833 0.08837267 0.41325167 1.0 F F14 1 0.08837267 0.73874433 0.58674833 1.0 F F15 1 0.65037167 0.91162733 0.58674833 1.0 F F16 1 0.26125567 0.34962833 0.58674833 1.0 F F17 1 0.91162733 0.26125567 0.41325167 1.0 F F18 1 0.40541100 0.98370500 0.74658500 1.0 F F19 1 0.01629500 0.42170600 0.74658500 1.0 F F20 1 0.75503933 0.07207767 0.92008167 1.0 F F21 1 0.31703833 0.24496067 0.92008167 1.0 F F22 1 0.92792233 0.68296167 0.92008167 1.0 F F23 1 0.57829400 0.59458900 0.74658500 1.0
715
21,715
mp-1220405
-0.634844
0
Nd2Fe3CoSi4
0.00195
['Co', 'Fe', 'Nd', 'Si']
# generated using pymatgen data_Nd2Fe3CoSi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99548300 _cell_length_b 3.99548300 _cell_length_c 9.77032000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Fe3CoSi4 _chemical_formula_sum 'Nd2 Fe3 Co1 Si4' _cell_volume 155.97225906 _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 0.50000000 0.00000000 0.74948400 1 Nd Nd1 1 0.00000000 0.50000000 0.25051600 1 Fe Fe2 1 0.00000000 0.00000000 0.50000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 Fe Fe4 1 0.50000000 0.50000000 0.50000000 1 Co Co5 1 0.50000000 0.50000000 0.00000000 1 Si Si6 1 0.00000000 0.50000000 0.88660700 1 Si Si7 1 0.50000000 0.00000000 0.38819300 1 Si Si8 1 0.50000000 0.00000000 0.11339300 1 Si Si9 1 0.00000000 0.50000000 0.61180700 1
115
115
# generated using pymatgen data_Nd2Fe3CoSi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99548300 _cell_length_b 3.99548300 _cell_length_c 9.77032000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Fe3CoSi4 _chemical_formula_sum 'Nd2 Fe3 Co1 Si4' _cell_volume 155.97225906 _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 0.50000000 0.00000000 0.74948400 1.0 Nd Nd1 1 0.00000000 0.50000000 0.25051600 1.0 Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0 Fe Fe4 1 0.50000000 0.50000000 0.50000000 1.0 Co Co5 1 0.50000000 0.50000000 0.00000000 1.0 Si Si6 1 0.00000000 0.50000000 0.88660700 1.0 Si Si7 1 0.50000000 0.00000000 0.38819300 1.0 Si Si8 1 0.50000000 0.00000000 0.11339300 1.0 Si Si9 1 0.00000000 0.50000000 0.61180700 1.0
716
10,523
mp-1068348
-0.60418
0
TmAu4
0
['Au', 'Tm']
# generated using pymatgen data_TmAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22479174 _cell_length_b 5.22479174 _cell_length_c 5.22479174 _cell_angle_alpha 99.32207115 _cell_angle_beta 99.32207115 _cell_angle_gamma 132.53434852 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAu4 _chemical_formula_sum 'Tm1 Au4' _cell_volume 96.21112354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 0.40016600 0.20007200 0.60023900 1 Au Au2 1 0.59983400 0.79992800 0.39976100 1 Au Au3 1 0.79992800 0.40016600 0.20009400 1 Au Au4 1 0.20007200 0.59983400 0.79990600 1
87
87
# generated using pymatgen data_TmAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76410200 _cell_length_b 6.76410200 _cell_length_c 4.20566800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAu4 _chemical_formula_sum 'Tm2 Au8' _cell_volume 192.42224666 _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 Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0 Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0 Au Au2 1 0.70007250 0.90016650 0.50000000 1.0 Au Au3 1 0.29992750 0.09983350 0.50000000 1.0 Au Au4 1 0.40016650 0.79992750 0.00000000 1.0 Au Au5 1 0.59983350 0.20007250 0.00000000 1.0 Au Au6 1 0.20007250 0.40016650 0.00000000 1.0 Au Au7 1 0.79992750 0.59983350 0.00000000 1.0 Au Au8 1 0.90016650 0.29992750 0.50000000 1.0 Au Au9 1 0.09983350 0.70007250 0.50000000 1.0
717
27,441
mp-865374
-0.634575
0
Tm2OsPd
0.01253
['Os', 'Pd', 'Tm']
# generated using pymatgen data_Tm2OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81775326 _cell_length_b 4.81775326 _cell_length_c 4.81775326 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2OsPd _chemical_formula_sum 'Tm2 Os1 Pd1' _cell_volume 79.07126084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.75000000 0.75000000 0.75000000 1 Tm Tm1 1 0.25000000 0.25000000 0.25000000 1 Os Os2 1 0.50000000 0.50000000 0.50000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
225
225
# generated using pymatgen data_Tm2OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81333200 _cell_length_b 6.81333200 _cell_length_c 6.81333200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2OsPd _chemical_formula_sum 'Tm8 Os4 Pd4' _cell_volume 316.28504341 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.75000000 0.25000000 0.25000000 1.0 Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0 Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0 Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0 Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0 Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0 Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0 Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0 Os Os8 1 0.00000000 0.50000000 0.00000000 1.0 Os Os9 1 0.00000000 0.00000000 0.50000000 1.0 Os Os10 1 0.50000000 0.50000000 0.50000000 1.0 Os Os11 1 0.50000000 0.00000000 0.00000000 1.0 Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0 Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0 Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0 Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
718
42,881
mp-754145
-3.987567
4.6812
TbLuO3
0.066262
['Lu', 'O', 'Tb']
# generated using pymatgen data_TbLuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61601800 _cell_length_b 5.88403800 _cell_length_c 8.26636500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbLuO3 _chemical_formula_sum 'Tb4 Lu4 O12' _cell_volume 273.16090158 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.01709600 0.94510000 0.75000000 1 Tb Tb1 1 0.48290400 0.44510000 0.75000000 1 Tb Tb2 1 0.51709600 0.55490000 0.25000000 1 Tb Tb3 1 0.98290400 0.05490000 0.25000000 1 Lu Lu4 1 0.00000000 0.50000000 0.00000000 1 Lu Lu5 1 0.00000000 0.50000000 0.50000000 1 Lu Lu6 1 0.50000000 0.00000000 0.00000000 1 Lu Lu7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.14033900 0.43150400 0.25000000 1 O O9 1 0.18486800 0.18780900 0.57362800 1 O O10 1 0.18486800 0.18780900 0.92637200 1 O O11 1 0.31513200 0.68780900 0.92637200 1 O O12 1 0.31513200 0.68780900 0.57362800 1 O O13 1 0.35966100 0.93150400 0.25000000 1 O O14 1 0.64033900 0.06849600 0.75000000 1 O O15 1 0.68486800 0.31219100 0.07362800 1 O O16 1 0.68486800 0.31219100 0.42637200 1 O O17 1 0.81513200 0.81219100 0.07362800 1 O O18 1 0.81513200 0.81219100 0.42637200 1 O O19 1 0.85966100 0.56849600 0.75000000 1
62
62
# generated using pymatgen data_TbLuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61601800 _cell_length_b 5.88403800 _cell_length_c 8.26636500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbLuO3 _chemical_formula_sum 'Tb4 Lu4 O12' _cell_volume 273.16090158 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.01709600 0.94510000 0.75000000 1.0 Tb Tb1 1 0.48290400 0.44510000 0.75000000 1.0 Tb Tb2 1 0.51709600 0.55490000 0.25000000 1.0 Tb Tb3 1 0.98290400 0.05490000 0.25000000 1.0 Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0 Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0 Lu Lu6 1 0.50000000 0.00000000 0.00000000 1.0 Lu Lu7 1 0.50000000 0.00000000 0.50000000 1.0 O O8 1 0.14033900 0.43150400 0.25000000 1.0 O O9 1 0.18486800 0.18780900 0.57362800 1.0 O O10 1 0.18486800 0.18780900 0.92637200 1.0 O O11 1 0.31513200 0.68780900 0.92637200 1.0 O O12 1 0.31513200 0.68780900 0.57362800 1.0 O O13 1 0.35966100 0.93150400 0.25000000 1.0 O O14 1 0.64033900 0.06849600 0.75000000 1.0 O O15 1 0.68486800 0.31219100 0.07362800 1.0 O O16 1 0.68486800 0.31219100 0.42637200 1.0 O O17 1 0.81513200 0.81219100 0.07362800 1.0 O O18 1 0.81513200 0.81219100 0.42637200 1.0 O O19 1 0.85966100 0.56849600 0.75000000 1.0
719
15,576
mp-11121
-1.593607
2.0651
CsTbCdSe3
0
['Cd', 'Cs', 'Se', 'Tb']
# generated using pymatgen data_CsTbCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47331189 _cell_length_b 8.47331189 _cell_length_c 11.23763900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.45998401 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbCdSe3 _chemical_formula_sum 'Cs2 Tb2 Cd2 Se6' _cell_volume 397.79191998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74442200 0.25557800 0.25000000 1 Cs Cs1 1 0.25557800 0.74442200 0.75000000 1 Tb Tb2 1 0.00000000 0.00000000 0.50000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.53895500 0.46104500 0.75000000 1 Cd Cd5 1 0.46104500 0.53895500 0.25000000 1 Se Se6 1 0.06064100 0.93935900 0.25000000 1 Se Se7 1 0.93935900 0.06064100 0.75000000 1 Se Se8 1 0.61694600 0.38305400 0.54596400 1 Se Se9 1 0.61694600 0.38305400 0.95403600 1 Se Se10 1 0.38305400 0.61694600 0.04596400 1 Se Se11 1 0.38305400 0.61694600 0.45403600 1
63
63
# generated using pymatgen data_CsTbCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32036600 _cell_length_b 16.38665601 _cell_length_c 11.23763900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbCdSe3 _chemical_formula_sum 'Cs4 Tb4 Cd4 Se12' _cell_volume 795.58384071 _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 1 0.00000000 0.25557800 0.75000000 1.0 Cs Cs1 1 0.50000000 0.24442200 0.25000000 1.0 Cs Cs2 1 0.50000000 0.75557800 0.75000000 1.0 Cs Cs3 1 0.00000000 0.74442200 0.25000000 1.0 Tb Tb4 1 0.00000000 0.00000000 0.50000000 1.0 Tb Tb5 1 0.00000000 0.00000000 0.00000000 1.0 Tb Tb6 1 0.50000000 0.50000000 0.50000000 1.0 Tb Tb7 1 0.50000000 0.50000000 0.00000000 1.0 Cd Cd8 1 0.00000000 0.46104500 0.25000000 1.0 Cd Cd9 1 0.50000000 0.03895500 0.75000000 1.0 Cd Cd10 1 0.50000000 0.96104500 0.25000000 1.0 Cd Cd11 1 0.00000000 0.53895500 0.75000000 1.0 Se Se12 1 0.50000000 0.43935900 0.75000000 1.0 Se Se13 1 0.00000000 0.06064100 0.25000000 1.0 Se Se14 1 0.00000000 0.38305400 0.45403600 1.0 Se Se15 1 0.00000000 0.38305400 0.04596400 1.0 Se Se16 1 0.50000000 0.11694600 0.95403600 1.0 Se Se17 1 0.50000000 0.11694600 0.54596400 1.0 Se Se18 1 0.00000000 0.93935900 0.75000000 1.0 Se Se19 1 0.50000000 0.56064100 0.25000000 1.0 Se Se20 1 0.50000000 0.88305400 0.45403600 1.0 Se Se21 1 0.50000000 0.88305400 0.04596400 1.0 Se Se22 1 0.00000000 0.61694600 0.95403600 1.0 Se Se23 1 0.00000000 0.61694600 0.54596400 1.0
720
25,088
mp-1184111
-0.190697
0
Dy2MgCd
0.008192
['Cd', 'Dy', 'Mg']
# generated using pymatgen data_Dy2MgCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33015819 _cell_length_b 5.33015819 _cell_length_c 5.33015819 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MgCd _chemical_formula_sum 'Dy2 Mg1 Cd1' _cell_volume 107.07924413 _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 0.75000000 0.75000000 0.75000000 1 Dy Dy1 1 0.25000000 0.25000000 0.25000000 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
225
225
# generated using pymatgen data_Dy2MgCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53798200 _cell_length_b 7.53798200 _cell_length_c 7.53798200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MgCd _chemical_formula_sum 'Dy8 Mg4 Cd4' _cell_volume 428.31697684 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0 Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0 Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0 Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0 Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0 Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0 Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0 Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0 Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0 Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0 Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0 Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0 Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0 Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0 Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0 Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
721
6,283
mp-28065
-2.436117
2.5009
ThNCl
0
['Cl', 'N', 'Th']
# generated using pymatgen data_ThNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09562400 _cell_length_b 4.09562400 _cell_length_c 7.04567400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThNCl _chemical_formula_sum 'Th2 N2 Cl2' _cell_volume 118.18509353 _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 1 0.00000000 0.50000000 0.83594600 1 Th Th1 1 0.50000000 0.00000000 0.16405400 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000000 0.50000000 0.00000000 1 Cl Cl4 1 0.50000000 0.00000000 0.62324500 1 Cl Cl5 1 0.00000000 0.50000000 0.37675500 1
129
129
# generated using pymatgen data_ThNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09562400 _cell_length_b 4.09562400 _cell_length_c 7.04567400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThNCl _chemical_formula_sum 'Th2 N2 Cl2' _cell_volume 118.18509353 _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 1 0.00000000 0.50000000 0.83594600 1.0 Th Th1 1 0.50000000 0.00000000 0.16405400 1.0 N N2 1 0.00000000 0.00000000 0.00000000 1.0 N N3 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl4 1 0.50000000 0.00000000 0.62324500 1.0 Cl Cl5 1 0.00000000 0.50000000 0.37675500 1.0
722
26,828
mp-22643
-0.719763
0
Tb3(CoGe2)2
0.011309
['Co', 'Ge', 'Tb']
# generated using pymatgen data_Tb3(CoGe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76522898 _cell_length_b 5.76522898 _cell_length_c 8.06449586 _cell_angle_alpha 73.62302585 _cell_angle_beta 73.62302585 _cell_angle_gamma 42.34000449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3(CoGe2)2 _chemical_formula_sum 'Tb3 Co2 Ge4' _cell_volume 172.08677996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Tb Tb1 1 0.37712100 0.37712100 0.69244200 1 Tb Tb2 1 0.62287900 0.62287900 0.30755800 1 Co Co3 1 0.69261200 0.69261200 0.62753800 1 Co Co4 1 0.30738800 0.30738800 0.37246200 1 Ge Ge5 1 0.09925100 0.09925100 0.60071200 1 Ge Ge6 1 0.29085100 0.29085100 0.08118000 1 Ge Ge7 1 0.70914900 0.70914900 0.91882000 1 Ge Ge8 1 0.90074900 0.90074900 0.39928800 1
12
12
# generated using pymatgen data_Tb3(CoGe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.75230201 _cell_length_b 4.16406800 _cell_length_c 8.06449586 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.59948770 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3(CoGe2)2 _chemical_formula_sum 'Tb6 Co4 Ge8' _cell_volume 344.17356021 _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 1 0.00000000 0.00000000 0.00000000 1.0 Tb Tb1 1 0.87712100 0.50000000 0.30755800 1.0 Tb Tb2 1 0.62287900 0.00000000 0.69244200 1.0 Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0 Tb Tb4 1 0.37712100 0.00000000 0.30755800 1.0 Tb Tb5 1 0.12287900 0.50000000 0.69244200 1.0 Co Co6 1 0.69261200 0.00000000 0.37246200 1.0 Co Co7 1 0.80738800 0.50000000 0.62753800 1.0 Co Co8 1 0.19261200 0.50000000 0.37246200 1.0 Co Co9 1 0.30738800 0.00000000 0.62753800 1.0 Ge Ge10 1 0.59925100 0.50000000 0.39928800 1.0 Ge Ge11 1 0.79085100 0.50000000 0.91882000 1.0 Ge Ge12 1 0.70914900 0.00000000 0.08118000 1.0 Ge Ge13 1 0.90074900 0.00000000 0.60071200 1.0 Ge Ge14 1 0.09925100 0.00000000 0.39928800 1.0 Ge Ge15 1 0.29085100 0.00000000 0.91882000 1.0 Ge Ge16 1 0.20914900 0.50000000 0.08118000 1.0 Ge Ge17 1 0.40074900 0.50000000 0.60071200 1.0
723
35,549
mp-1100874
-3.494467
4.7952
YBO3
0.036317
['B', 'O', 'Y']
# generated using pymatgen data_YBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52037900 _cell_length_b 7.90144494 _cell_length_c 8.47554000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 124.89646246 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBO3 _chemical_formula_sum 'Y4 B4 O12' _cell_volume 248.29143123 _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 1 0.00000000 0.50000000 0.00000000 1 Y Y1 1 0.00000000 0.50000000 0.50000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.50000000 1 B B4 1 0.33013100 0.86681500 0.25000000 1 B B5 1 0.40349800 0.36681500 0.25000000 1 B B6 1 0.59650200 0.63318500 0.75000000 1 B B7 1 0.66986900 0.13318500 0.75000000 1 O O8 1 0.41978700 0.82233500 0.10603900 1 O O9 1 0.41978700 0.82233500 0.39396100 1 O O10 1 0.22975200 0.54300600 0.75000000 1 O O11 1 0.85626000 0.04300600 0.75000000 1 O O12 1 0.22488400 0.32233500 0.10603900 1 O O13 1 0.77511600 0.67766500 0.89396100 1 O O14 1 0.77511600 0.67766500 0.60603900 1 O O15 1 0.22488400 0.32233500 0.39396100 1 O O16 1 0.14374000 0.95699400 0.25000000 1 O O17 1 0.77024800 0.45699400 0.25000000 1 O O18 1 0.58021300 0.17766500 0.89396100 1 O O19 1 0.58021300 0.17766500 0.60603900 1
62
62
# generated using pymatgen data_YBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52037900 _cell_length_b 6.48066400 _cell_length_c 8.47554000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBO3 _chemical_formula_sum 'Y4 B4 O12' _cell_volume 248.29143116 _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 1 0.50000000 0.50000000 0.00000000 1.0 Y Y1 1 0.50000000 0.50000000 0.50000000 1.0 Y Y2 1 0.00000000 0.00000000 0.00000000 1.0 Y Y3 1 0.00000000 0.00000000 0.50000000 1.0 B B4 1 0.46331600 0.86681500 0.25000000 1.0 B B5 1 0.03668400 0.36681500 0.25000000 1.0 B B6 1 0.96331600 0.63318500 0.75000000 1.0 B B7 1 0.53668400 0.13318500 0.75000000 1.0 O O8 1 0.59745200 0.82233500 0.10603900 1.0 O O9 1 0.59745200 0.82233500 0.39396100 1.0 O O10 1 0.68674600 0.54300600 0.75000000 1.0 O O11 1 0.81325400 0.04300600 0.75000000 1.0 O O12 1 0.90254800 0.32233500 0.10603900 1.0 O O13 1 0.09745200 0.67766500 0.89396100 1.0 O O14 1 0.09745200 0.67766500 0.60603900 1.0 O O15 1 0.90254800 0.32233500 0.39396100 1.0 O O16 1 0.18674600 0.95699400 0.25000000 1.0 O O17 1 0.31325400 0.45699400 0.25000000 1.0 O O18 1 0.40254800 0.17766500 0.89396100 1.0 O O19 1 0.40254800 0.17766500 0.60603900 1.0
724
31,361
mp-4888
-2.907303
3.1977
NbPO5
0.022568
['Nb', 'O', 'P']
# generated using pymatgen data_NbPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51318900 _cell_length_b 6.51318900 _cell_length_c 4.21344200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPO5 _chemical_formula_sum 'Nb2 P2 O10' _cell_volume 178.74108155 _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 1 0.50000000 0.00000000 0.22349100 1 Nb Nb1 1 0.00000000 0.50000000 0.77650900 1 P P2 1 0.00000000 0.00000000 0.50000000 1 P P3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.80653600 0.71023300 1 O O5 1 0.00000000 0.19346400 0.71023300 1 O O6 1 0.00000000 0.50000000 0.19964600 1 O O7 1 0.50000000 0.00000000 0.80035400 1 O O8 1 0.69346400 0.50000000 0.71023300 1 O O9 1 0.30653600 0.50000000 0.71023300 1 O O10 1 0.19346400 0.00000000 0.28976700 1 O O11 1 0.50000000 0.30653600 0.28976700 1 O O12 1 0.50000000 0.69346400 0.28976700 1 O O13 1 0.80653600 0.00000000 0.28976700 1
129
129
# generated using pymatgen data_NbPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51318900 _cell_length_b 6.51318900 _cell_length_c 4.21344200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPO5 _chemical_formula_sum 'Nb2 P2 O10' _cell_volume 178.74108155 _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 1 0.00000000 0.50000000 0.22349100 1.0 Nb Nb1 1 0.50000000 0.00000000 0.77650900 1.0 P P2 1 0.00000000 0.00000000 0.50000000 1.0 P P3 1 0.50000000 0.50000000 0.50000000 1.0 O O4 1 0.80653600 0.00000000 0.71023300 1.0 O O5 1 0.19346400 0.00000000 0.71023300 1.0 O O6 1 0.50000000 0.00000000 0.19964600 1.0 O O7 1 0.00000000 0.50000000 0.80035400 1.0 O O8 1 0.50000000 0.69346400 0.71023300 1.0 O O9 1 0.50000000 0.30653600 0.71023300 1.0 O O10 1 0.00000000 0.19346400 0.28976700 1.0 O O11 1 0.30653600 0.50000000 0.28976700 1.0 O O12 1 0.69346400 0.50000000 0.28976700 1.0 O O13 1 0.00000000 0.80653600 0.28976700 1.0
725
30,699
mp-1219720
-0.672573
0.5416
PtSeS
0.020834
['Pt', 'S', 'Se']
# generated using pymatgen data_PtSeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68248340 _cell_length_b 3.68248340 _cell_length_c 5.42638000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998922 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtSeS _chemical_formula_sum 'Pt1 Se1 S1' _cell_volume 63.72685379 _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 Pt Pt0 1 0.33333300 0.66666700 0.00806900 1 Se Se1 1 0.00000000 0.00000000 0.76167000 1 S S2 1 0.66666700 0.33333300 0.23026100 1
156
156
# generated using pymatgen data_PtSeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68248340 _cell_length_b 3.68248340 _cell_length_c 5.42638000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtSeS _chemical_formula_sum 'Pt1 Se1 S1' _cell_volume 63.72684688 _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 Pt Pt0 1 0.33333333 0.66666667 0.00806900 1.0 Se Se1 1 0.00000000 0.00000000 0.76167000 1.0 S S2 1 0.66666667 0.33333333 0.23026100 1.0
726
15,995
mp-997161
-0.959891
0.5223
CoAuO2
0
['Co', 'Au', 'O']
# generated using pymatgen data_CoAuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37293164 _cell_length_b 6.37293164 _cell_length_c 6.37293146 _cell_angle_alpha 26.49800101 _cell_angle_beta 26.49800101 _cell_angle_gamma 26.49799714 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAuO2 _chemical_formula_sum 'Co1 Au1 O2' _cell_volume 45.41594835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.88514000 0.88514000 0.88514000 1 O O3 1 0.11486000 0.11486000 0.11486000 1
166
166
# generated using pymatgen data_CoAuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92114019 _cell_length_b 2.92114019 _cell_length_c 18.43716711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAuO2 _chemical_formula_sum 'Co3 Au3 O6' _cell_volume 136.24783929 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.66666667 0.33333333 0.83333333 1.0 Co Co1 1 0.33333333 0.66666667 0.16666667 1.0 Co Co2 1 1.00000000 1.00000000 0.50000000 1.0 Au Au3 1 0.00000000 0.00000000 0.00000000 1.0 Au Au4 1 0.66666667 0.33333333 0.33333333 1.0 Au Au5 1 0.33333333 0.66666667 0.66666667 1.0 O O6 1 0.00000000 0.00000000 0.88514000 1.0 O O7 1 0.33333333 0.66666667 0.78152667 1.0 O O8 1 0.66666667 0.33333333 0.21847333 1.0 O O9 1 0.00000000 0.00000000 0.11486000 1.0 O O10 1 0.33333333 0.66666667 0.55180667 1.0 O O11 1 0.66666667 0.33333333 0.44819333 1.0
727
18,429
mp-8016
-0.861517
0.8932
AlCuSe2
0
['Al', 'Cu', 'Se']
# generated using pymatgen data_AlCuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85276300 _cell_length_b 6.85276300 _cell_length_c 6.85276300 _cell_angle_alpha 131.37564019 _cell_angle_beta 131.37564019 _cell_angle_gamma 71.21694106 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuSe2 _chemical_formula_sum 'Al2 Cu2 Se4' _cell_volume 177.39212409 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Al Al1 1 0.25000000 0.75000000 0.50000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.75000000 0.25000000 0.50000000 1 Se Se4 1 0.12683700 0.12500000 0.50183700 1 Se Se5 1 0.87500000 0.37683700 0.00183700 1 Se Se6 1 0.37500000 0.87316300 0.99816300 1 Se Se7 1 0.62316300 0.62500000 0.49816300 1
122
122
# generated using pymatgen data_AlCuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64267600 _cell_length_b 5.64267600 _cell_length_c 11.14279400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuSe2 _chemical_formula_sum 'Al4 Cu4 Se8' _cell_volume 354.78424801 _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 1 0.50000000 0.00000000 0.25000000 1.0 Al Al1 1 0.50000000 0.50000000 0.00000000 1.0 Al Al2 1 0.00000000 0.50000000 0.75000000 1.0 Al Al3 1 0.00000000 0.00000000 0.50000000 1.0 Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu6 1 0.50000000 0.00000000 0.75000000 1.0 Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0 Se Se8 1 0.25000000 0.25183700 0.87500000 1.0 Se Se9 1 0.74816300 0.25000000 0.12500000 1.0 Se Se10 1 0.25183700 0.75000000 0.12500000 1.0 Se Se11 1 0.75000000 0.74816300 0.87500000 1.0 Se Se12 1 0.75000000 0.75183700 0.37500000 1.0 Se Se13 1 0.24816300 0.75000000 0.62500000 1.0 Se Se14 1 0.75183700 0.25000000 0.62500000 1.0 Se Se15 1 0.25000000 0.24816300 0.37500000 1.0
728
27,775
mp-1227369
-2.968624
0
BaSrYbReO6
0.012575
['Ba', 'O', 'Re', 'Sr', 'Yb']
# generated using pymatgen data_BaSrYbReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91552947 _cell_length_b 5.91552947 _cell_length_c 5.91552947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrYbReO6 _chemical_formula_sum 'Ba1 Sr1 Yb1 Re1 O6' _cell_volume 146.37464951 _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 0.75000000 0.75000000 0.75000000 1 Sr Sr1 1 0.25000000 0.25000000 0.25000000 1 Yb Yb2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76839500 0.76839500 0.23160500 1 O O5 1 0.23160500 0.76839500 0.23160500 1 O O6 1 0.76839500 0.23160500 0.23160500 1 O O7 1 0.23160500 0.23160500 0.76839500 1 O O8 1 0.76839500 0.23160500 0.76839500 1 O O9 1 0.23160500 0.76839500 0.76839500 1
216
216
# generated using pymatgen data_BaSrYbReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36582201 _cell_length_b 8.36582201 _cell_length_c 8.36582201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrYbReO6 _chemical_formula_sum 'Ba4 Sr4 Yb4 Re4 O24' _cell_volume 585.49859912 _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 1 0.75000000 0.75000000 0.25000000 1.0 Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0 Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0 Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0 Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0 Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0 Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0 Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0 Yb Yb8 1 0.00000000 0.00000000 0.50000000 1.0 Yb Yb9 1 0.00000000 0.50000000 0.00000000 1.0 Yb Yb10 1 0.50000000 0.00000000 0.00000000 1.0 Yb Yb11 1 0.50000000 0.50000000 0.50000000 1.0 Re Re12 1 0.00000000 0.00000000 0.00000000 1.0 Re Re13 1 0.00000000 0.50000000 0.50000000 1.0 Re Re14 1 0.50000000 0.00000000 0.50000000 1.0 Re Re15 1 0.50000000 0.50000000 0.00000000 1.0 O O16 1 0.76839500 0.00000000 0.00000000 1.0 O O17 1 0.00000000 0.26839500 0.50000000 1.0 O O18 1 0.00000000 0.00000000 0.23160500 1.0 O O19 1 0.73160500 0.00000000 0.50000000 1.0 O O20 1 0.00000000 0.73160500 0.50000000 1.0 O O21 1 0.00000000 0.00000000 0.76839500 1.0 O O22 1 0.76839500 0.50000000 0.50000000 1.0 O O23 1 0.00000000 0.76839500 0.00000000 1.0 O O24 1 0.00000000 0.50000000 0.73160500 1.0 O O25 1 0.73160500 0.50000000 0.00000000 1.0 O O26 1 0.00000000 0.23160500 0.00000000 1.0 O O27 1 0.00000000 0.50000000 0.26839500 1.0 O O28 1 0.26839500 0.00000000 0.50000000 1.0 O O29 1 0.50000000 0.26839500 0.00000000 1.0 O O30 1 0.50000000 0.00000000 0.73160500 1.0 O O31 1 0.23160500 0.00000000 0.00000000 1.0 O O32 1 0.50000000 0.73160500 0.00000000 1.0 O O33 1 0.50000000 0.00000000 0.26839500 1.0 O O34 1 0.26839500 0.50000000 0.00000000 1.0 O O35 1 0.50000000 0.76839500 0.50000000 1.0 O O36 1 0.50000000 0.50000000 0.23160500 1.0 O O37 1 0.23160500 0.50000000 0.50000000 1.0 O O38 1 0.50000000 0.23160500 0.50000000 1.0 O O39 1 0.50000000 0.50000000 0.76839500 1.0
729
16,584
mp-1111970
-3.518725
6.7914
Cs2NaPrF6
0
['Cs', 'F', 'Na', 'Pr']
# generated using pymatgen data_Cs2NaPrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63941306 _cell_length_b 6.63941306 _cell_length_c 6.63941306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaPrF6 _chemical_formula_sum 'Cs2 Na1 Pr1 F6' _cell_volume 206.95411585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Pr Pr3 1 0.00000000 0.00000000 0.00000000 1 F F4 1 0.75383700 0.24616300 0.24616300 1 F F5 1 0.24616300 0.24616300 0.75383700 1 F F6 1 0.24616300 0.75383700 0.75383700 1 F F7 1 0.24616300 0.75383700 0.24616300 1 F F8 1 0.75383700 0.24616300 0.75383700 1 F F9 1 0.75383700 0.75383700 0.24616300 1
225
225
# generated using pymatgen data_Cs2NaPrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38954800 _cell_length_b 9.38954800 _cell_length_c 9.38954800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaPrF6 _chemical_formula_sum 'Cs8 Na4 Pr4 F24' _cell_volume 827.81646224 _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 1 0.75000000 0.25000000 0.25000000 1.0 Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0 Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0 Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0 Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0 Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0 Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0 Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0 Na Na8 1 0.00000000 0.50000000 0.00000000 1.0 Na Na9 1 0.00000000 0.00000000 0.50000000 1.0 Na Na10 1 0.50000000 0.50000000 0.50000000 1.0 Na Na11 1 0.50000000 0.00000000 0.00000000 1.0 Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0 Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0 Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0 Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0 F F16 1 0.00000000 0.24616300 0.00000000 1.0 F F17 1 0.74616300 0.50000000 0.00000000 1.0 F F18 1 0.00000000 0.75383700 0.00000000 1.0 F F19 1 0.00000000 0.50000000 0.74616300 1.0 F F20 1 0.00000000 0.50000000 0.25383700 1.0 F F21 1 0.75383700 0.00000000 0.00000000 1.0 F F22 1 0.00000000 0.74616300 0.50000000 1.0 F F23 1 0.74616300 0.00000000 0.50000000 1.0 F F24 1 0.00000000 0.25383700 0.50000000 1.0 F F25 1 0.00000000 0.00000000 0.24616300 1.0 F F26 1 0.00000000 0.00000000 0.75383700 1.0 F F27 1 0.75383700 0.50000000 0.50000000 1.0 F F28 1 0.50000000 0.24616300 0.50000000 1.0 F F29 1 0.24616300 0.50000000 0.50000000 1.0 F F30 1 0.50000000 0.75383700 0.50000000 1.0 F F31 1 0.50000000 0.50000000 0.24616300 1.0 F F32 1 0.50000000 0.50000000 0.75383700 1.0 F F33 1 0.25383700 0.00000000 0.50000000 1.0 F F34 1 0.50000000 0.74616300 0.00000000 1.0 F F35 1 0.24616300 0.00000000 0.00000000 1.0 F F36 1 0.50000000 0.25383700 0.00000000 1.0 F F37 1 0.50000000 0.00000000 0.74616300 1.0 F F38 1 0.50000000 0.00000000 0.25383700 1.0 F F39 1 0.25383700 0.50000000 0.00000000 1.0
730
43,421
mp-762163
-2.470161
0
Li3TiMn2O6
0.070639
['Li', 'Mn', 'O', 'Ti']
# generated using pymatgen data_Li3TiMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96736936 _cell_length_b 5.94848644 _cell_length_c 7.02455641 _cell_angle_alpha 101.78520063 _cell_angle_beta 77.80688545 _cell_angle_gamma 90.00215266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3TiMn2O6 _chemical_formula_sum 'Li3 Ti1 Mn2 O6' _cell_volume 118.52061846 _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 0.33323700 0.83338000 0.33352500 1 Li Li1 1 0.99355000 0.50771400 0.01294400 1 Li Li2 1 0.67312600 0.15881800 0.65370700 1 Ti Ti3 1 0.33307800 0.33334500 0.33385000 1 Mn Mn4 1 0.66439200 0.67492900 0.67119500 1 Mn Mn5 1 0.00235400 0.99205400 0.99532000 1 O O6 1 0.48283000 0.24461000 0.03425000 1 O O7 1 0.18407200 0.42117600 0.63192300 1 O O8 1 0.16843500 0.90727200 0.66296400 1 O O9 1 0.49812800 0.76019900 0.00392600 1 O O10 1 0.83749500 0.55549100 0.32498900 1 O O11 1 0.82930100 0.11100900 0.34141000 1
12
12
# generated using pymatgen data_Li3TiMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.73218286 _cell_length_b 2.96736936 _cell_length_c 5.94848644 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.06076158 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3TiMn2O6 _chemical_formula_sum 'Li6 Ti2 Mn4 O12' _cell_volume 237.04123679 _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 1 0.50000000 0.50000000 0.00000000 1.0 Li Li1 1 0.33954700 0.00000000 0.67438067 1.0 Li Li2 1 0.66045300 0.00000000 0.32561933 1.0 Li Li3 1 0.00000000 0.00000000 0.00000000 1.0 Li Li4 1 0.83954700 0.50000000 0.67438067 1.0 Li Li5 1 0.16045300 0.50000000 0.32561933 1.0 Ti Ti6 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti7 1 0.00000000 0.00000000 0.50000000 1.0 Mn Mn8 1 0.66867250 0.00000000 0.84159567 1.0 Mn Mn9 1 0.83132750 0.50000000 0.15840433 1.0 Mn Mn10 1 0.16867250 0.50000000 0.84159567 1.0 Mn Mn11 1 0.33132750 0.00000000 0.15840433 1.0 O O12 1 0.35020000 0.50000000 0.41127667 1.0 O O13 1 0.64980000 0.50000000 0.58872333 1.0 O O14 1 0.66455700 0.50000000 0.07393867 1.0 O O15 1 0.33544300 0.50000000 0.92606133 1.0 O O16 1 0.49556950 0.00000000 0.72215767 1.0 O O17 1 0.50443050 0.00000000 0.27784233 1.0 O O18 1 0.85020000 0.00000000 0.41127667 1.0 O O19 1 0.14980000 0.00000000 0.58872333 1.0 O O20 1 0.16455700 0.00000000 0.07393867 1.0 O O21 1 0.83544300 0.00000000 0.92606133 1.0 O O22 1 0.99556950 0.50000000 0.72215767 1.0 O O23 1 0.00443050 0.50000000 0.27784233 1.0
731
11,500
mp-1001615
-1.592595
0
LiZrSe2
0
['Li', 'Se', 'Zr']
# generated using pymatgen data_LiZrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74097218 _cell_length_b 3.74097218 _cell_length_c 6.70161200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000326 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrSe2 _chemical_formula_sum 'Li1 Zr1 Se2' _cell_volume 81.22296809 _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 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.66666700 0.33333300 0.74615200 1 Se Se3 1 0.33333300 0.66666700 0.25384800 1
164
164
# generated using pymatgen data_LiZrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74097218 _cell_length_b 3.74097218 _cell_length_c 6.70161200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrSe2 _chemical_formula_sum 'Li1 Zr1 Se2' _cell_volume 81.22297057 _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 0.00000000 0.00000000 0.50000000 1.0 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0 Se Se2 1 0.66666667 0.33333333 0.74615200 1.0 Se Se3 1 0.33333333 0.66666667 0.25384800 1.0
732
20,976
mp-976347
0.000969
7.1691
Kr
0.000969
['Kr']
# generated using pymatgen data_Kr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46879166 _cell_length_b 4.46879166 _cell_length_c 15.05494400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999492 _symmetry_Int_Tables_number 1 _chemical_formula_structural Kr _chemical_formula_sum Kr4 _cell_volume 260.36944264 _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 Kr Kr0 1 0.00000000 0.00000000 0.00000000 1 Kr Kr1 1 0.33333300 0.66666700 0.25000000 1 Kr Kr2 1 0.00000000 0.00000000 0.50000000 1 Kr Kr3 1 0.66666700 0.33333300 0.75000000 1
194
194
# generated using pymatgen data_Kr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46879166 _cell_length_b 4.46879166 _cell_length_c 15.05494400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Kr _chemical_formula_sum Kr4 _cell_volume 260.36942967 _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 Kr Kr0 1 0.00000000 0.00000000 0.00000000 1.0 Kr Kr1 1 0.33333333 0.66666667 0.25000000 1.0 Kr Kr2 1 0.00000000 0.00000000 0.50000000 1.0 Kr Kr3 1 0.66666667 0.33333333 0.75000000 1.0
733
24,203
mp-1217619
-0.376683
0
TbGa2Co3
0.006489
['Co', 'Ga', 'Tb']
# generated using pymatgen data_TbGa2Co3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05095800 _cell_length_b 8.74827705 _cell_length_c 8.74827783 _cell_angle_alpha 59.98753261 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGa2Co3 _chemical_formula_sum 'Tb3 Ga6 Co9' _cell_volume 268.45957222 _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 1 0.50000000 0.33335000 0.33333400 1 Tb Tb1 1 0.50000000 0.66666600 0.66665000 1 Tb Tb2 1 0.00000000 0.00023100 0.99976900 1 Ga Ga3 1 0.00000000 0.49575900 0.50424100 1 Ga Ga4 1 0.00000000 0.50416100 0.99985800 1 Ga Ga5 1 0.00000000 0.00014200 0.49583900 1 Ga Ga6 1 0.50000000 0.72958000 0.27042000 1 Ga Ga7 1 0.50000000 0.27059900 0.99996000 1 Ga Ga8 1 0.50000000 0.00004000 0.72940100 1 Co Co9 1 0.00000000 0.18013300 0.18090300 1 Co Co10 1 0.00000000 0.18068400 0.63896400 1 Co Co11 1 0.00000000 0.63896400 0.18024000 1 Co Co12 1 0.00000000 0.81909700 0.81986700 1 Co Co13 1 0.00000000 0.36103600 0.81931600 1 Co Co14 1 0.00000000 0.81976000 0.36103600 1 Co Co15 1 0.50000000 0.29592700 0.70407300 1 Co Co16 1 0.50000000 0.70370400 0.99993200 1 Co Co17 1 0.50000000 0.00006800 0.29629600 1
189
189
# generated using pymatgen data_TbGa2Co3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74745294 _cell_length_b 8.74745294 _cell_length_c 4.05095800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGa2Co3 _chemical_formula_sum 'Tb3 Ga6 Co9' _cell_volume 268.44270184 _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 1 0.33333333 0.66666667 0.50000000 1.0 Tb Tb1 1 0.66666667 0.33333333 0.50000000 1.0 Tb Tb2 1 0.00000000 0.00000000 0.00000000 1.0 Ga Ga3 1 0.50424100 0.00000000 0.00000000 1.0 Ga Ga4 1 0.00000000 0.50424100 0.00000000 1.0 Ga Ga5 1 0.49575900 0.49575900 0.00000000 1.0 Ga Ga6 1 0.27042000 0.00000000 0.50000000 1.0 Ga Ga7 1 0.00000000 0.27042000 0.50000000 1.0 Ga Ga8 1 0.72958000 0.72958000 0.50000000 1.0 Co Co9 1 0.18090300 0.36103600 0.00000000 1.0 Co Co10 1 0.63896400 0.81986700 0.00000000 1.0 Co Co11 1 0.18013300 0.81909700 0.00000000 1.0 Co Co12 1 0.81986700 0.63896400 0.00000000 1.0 Co Co13 1 0.81909700 0.18013300 0.00000000 1.0 Co Co14 1 0.36103600 0.18090300 0.00000000 1.0 Co Co15 1 0.70407300 0.00000000 0.50000000 1.0 Co Co16 1 0.00000000 0.70407300 0.50000000 1.0 Co Co17 1 0.29592700 0.29592700 0.50000000 1.0
734
14,652
mp-1209832
-1.463977
0
Nd3Cu4(P2O)2
0
['Cu', 'Nd', 'O', 'P']
# generated using pymatgen data_Nd3Cu4(P2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.56748487 _cell_length_b 13.56748487 _cell_length_c 13.56748501 _cell_angle_alpha 163.08576481 _cell_angle_beta 163.08576054 _cell_angle_gamma 24.00884492 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Cu4(P2O)2 _chemical_formula_sum 'Nd3 Cu4 P4 O2' _cell_volume 211.34821498 _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 0.29521200 0.29521200 0.00000000 1 Nd Nd1 1 0.70478800 0.70478800 0.00000000 1 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.59405600 0.09405600 0.50000000 1 Cu Cu4 1 0.40594400 0.90594400 0.50000000 1 Cu Cu5 1 0.09405600 0.59405600 0.50000000 1 Cu Cu6 1 0.90594400 0.40594400 0.50000000 1 P P7 1 0.45802700 0.45802700 0.00000000 1 P P8 1 0.54197300 0.54197300 0.00000000 1 P P9 1 0.14072100 0.14072100 0.00000000 1 P P10 1 0.85927900 0.85927900 0.00000000 1 O O11 1 0.75000000 0.25000000 0.50000000 1 O O12 1 0.25000000 0.75000000 0.50000000 1
139
139
# generated using pymatgen data_Nd3Cu4(P2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99071750 _cell_length_b 3.99071750 _cell_length_c 26.54157001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Cu4(P2O)2 _chemical_formula_sum 'Nd6 Cu8 P8 O4' _cell_volume 422.69642986 _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 1 0.50000000 0.50000000 0.20478800 1.0 Nd Nd1 1 0.00000000 0.00000000 0.29521200 1.0 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0 Nd Nd3 1 0.00000000 0.00000000 0.70478800 1.0 Nd Nd4 1 0.50000000 0.50000000 0.79521200 1.0 Nd Nd5 1 0.50000000 0.50000000 0.50000000 1.0 Cu Cu6 1 0.00000000 0.50000000 0.40594400 1.0 Cu Cu7 1 0.50000000 0.00000000 0.09405600 1.0 Cu Cu8 1 0.50000000 0.00000000 0.40594400 1.0 Cu Cu9 1 0.00000000 0.50000000 0.09405600 1.0 Cu Cu10 1 0.50000000 0.00000000 0.90594400 1.0 Cu Cu11 1 0.00000000 0.50000000 0.59405600 1.0 Cu Cu12 1 0.00000000 0.50000000 0.90594400 1.0 Cu Cu13 1 0.50000000 0.00000000 0.59405600 1.0 P P14 1 0.50000000 0.50000000 0.04197300 1.0 P P15 1 0.00000000 0.00000000 0.45802700 1.0 P P16 1 0.50000000 0.50000000 0.35927900 1.0 P P17 1 0.00000000 0.00000000 0.14072100 1.0 P P18 1 0.00000000 0.00000000 0.54197300 1.0 P P19 1 0.50000000 0.50000000 0.95802700 1.0 P P20 1 0.00000000 0.00000000 0.85927900 1.0 P P21 1 0.50000000 0.50000000 0.64072100 1.0 O O22 1 0.00000000 0.50000000 0.25000000 1.0 O O23 1 0.50000000 0.00000000 0.25000000 1.0 O O24 1 0.50000000 0.00000000 0.75000000 1.0 O O25 1 0.00000000 0.50000000 0.75000000 1.0
735
16,707
mp-1224642
-0.421821
0
HfAlFe
0
['Al', 'Fe', 'Hf']
# generated using pymatgen data_HfAlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04695649 _cell_length_b 5.04447146 _cell_length_c 8.23680500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 60.48622065 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlFe _chemical_formula_sum 'Hf4 Al4 Fe4' _cell_volume 182.49109670 _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 Hf Hf0 1 0.33513500 0.33547100 0.55233000 1 Hf Hf1 1 0.67100900 0.67096700 0.42745800 1 Hf Hf2 1 0.67100900 0.67096700 0.07254200 1 Hf Hf3 1 0.33513500 0.33547100 0.94767000 1 Al Al4 1 0.99340900 0.99345800 0.49056500 1 Al Al5 1 0.99340900 0.99345800 0.00943500 1 Al Al6 1 0.83357300 0.34414300 0.75000000 1 Al Al7 1 0.34493800 0.83357200 0.75000000 1 Fe Fe8 1 0.83437700 0.83291300 0.75000000 1 Fe Fe9 1 0.17004400 0.64970300 0.25000000 1 Fe Fe10 1 0.64912300 0.17076700 0.25000000 1 Fe Fe11 1 0.16884000 0.16911100 0.25000000 1
38
38
# generated using pymatgen data_HfAlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08275097 _cell_length_b 8.71794510 _cell_length_c 8.23680500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlFe _chemical_formula_sum 'Hf8 Al8 Fe8' _cell_volume 364.98225194 _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 Hf Hf0 1 0.00000000 0.66486500 0.19767000 1.0 Hf Hf1 1 0.00000000 0.32918000 0.32254200 1.0 Hf Hf2 1 0.00000000 0.32918000 0.67745800 1.0 Hf Hf3 1 0.00000000 0.66486500 0.80233000 1.0 Hf Hf4 1 0.50000000 0.16486500 0.19767000 1.0 Hf Hf5 1 0.50000000 0.82918000 0.32254200 1.0 Hf Hf6 1 0.50000000 0.82918000 0.67745800 1.0 Hf Hf7 1 0.50000000 0.16486500 0.80233000 1.0 Al Al8 1 0.00000000 0.00673450 0.25943500 1.0 Al Al9 1 0.00000000 0.00673450 0.74056500 1.0 Al Al10 1 0.24488300 0.41131000 0.00000000 1.0 Al Al11 1 0.75511700 0.41131000 0.00000000 1.0 Al Al12 1 0.50000000 0.50673450 0.25943500 1.0 Al Al13 1 0.50000000 0.50673450 0.74056500 1.0 Al Al14 1 0.74488300 0.91131000 0.00000000 1.0 Al Al15 1 0.25511700 0.91131000 0.00000000 1.0 Fe Fe16 1 0.00000000 0.16652300 0.00000000 1.0 Fe Fe17 1 0.76033850 0.59029450 0.50000000 1.0 Fe Fe18 1 0.23966150 0.59029450 0.50000000 1.0 Fe Fe19 1 0.00000000 0.83119250 0.50000000 1.0 Fe Fe20 1 0.50000000 0.66652300 0.00000000 1.0 Fe Fe21 1 0.26033850 0.09029450 0.50000000 1.0 Fe Fe22 1 0.73966150 0.09029450 0.50000000 1.0 Fe Fe23 1 0.50000000 0.33119250 0.50000000 1.0
736
4,649
mp-1208995
-2.928868
3.6697
ScTl3F6
0
['F', 'Sc', 'Tl']
# generated using pymatgen data_ScTl3F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54360000 _cell_length_b 6.54360000 _cell_length_c 9.45204900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTl3F6 _chemical_formula_sum 'Sc2 Tl6 F12' _cell_volume 404.72445959 _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 Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1 Tl Tl2 1 0.00000000 0.50000000 0.25000000 1 Tl Tl3 1 0.00000000 0.50000000 0.75000000 1 Tl Tl4 1 0.50000000 0.00000000 0.25000000 1 Tl Tl5 1 0.50000000 0.00000000 0.75000000 1 Tl Tl6 1 0.00000000 0.00000000 0.50000000 1 Tl Tl7 1 0.50000000 0.50000000 0.00000000 1 F F8 1 0.14167900 0.27810000 0.00000000 1 F F9 1 0.85832100 0.72190000 0.00000000 1 F F10 1 0.72190000 0.14167900 0.00000000 1 F F11 1 0.35832100 0.77810000 0.50000000 1 F F12 1 0.27810000 0.85832100 0.00000000 1 F F13 1 0.64167900 0.22190000 0.50000000 1 F F14 1 0.77810000 0.64167900 0.50000000 1 F F15 1 0.22190000 0.35832100 0.50000000 1 F F16 1 0.00000000 0.00000000 0.21596400 1 F F17 1 0.00000000 0.00000000 0.78403600 1 F F18 1 0.50000000 0.50000000 0.28403600 1 F F19 1 0.50000000 0.50000000 0.71596400 1
128
128
# generated using pymatgen data_ScTl3F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54360000 _cell_length_b 6.54360000 _cell_length_c 9.45204900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTl3F6 _chemical_formula_sum 'Sc2 Tl6 F12' _cell_volume 404.72445959 _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 Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0 Tl Tl2 1 0.00000000 0.50000000 0.25000000 1.0 Tl Tl3 1 0.00000000 0.50000000 0.75000000 1.0 Tl Tl4 1 0.50000000 0.00000000 0.25000000 1.0 Tl Tl5 1 0.50000000 0.00000000 0.75000000 1.0 Tl Tl6 1 0.00000000 0.00000000 0.50000000 1.0 Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0 F F8 1 0.14167900 0.27810000 0.00000000 1.0 F F9 1 0.85832100 0.72190000 0.00000000 1.0 F F10 1 0.72190000 0.14167900 0.00000000 1.0 F F11 1 0.35832100 0.77810000 0.50000000 1.0 F F12 1 0.27810000 0.85832100 0.00000000 1.0 F F13 1 0.64167900 0.22190000 0.50000000 1.0 F F14 1 0.77810000 0.64167900 0.50000000 1.0 F F15 1 0.22190000 0.35832100 0.50000000 1.0 F F16 1 0.00000000 0.00000000 0.21596400 1.0 F F17 1 0.00000000 0.00000000 0.78403600 1.0 F F18 1 0.50000000 0.50000000 0.28403600 1.0 F F19 1 0.50000000 0.50000000 0.71596400 1.0
737
16,799
mp-22876
-1.116663
2.0157
CsI3
0
['Cs', 'I']
# generated using pymatgen data_CsI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22657800 _cell_length_b 10.46590500 _cell_length_c 11.31801100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsI3 _chemical_formula_sum 'Cs4 I12' _cell_volume 856.01149088 _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 1 0.25000000 0.47058000 0.82284900 1 Cs Cs1 1 0.75000000 0.52942000 0.17715100 1 Cs Cs2 1 0.75000000 0.97058000 0.67715100 1 Cs Cs3 1 0.25000000 0.02942000 0.32284900 1 I I4 1 0.25000000 0.36752800 0.16822300 1 I I5 1 0.75000000 0.63247200 0.83177700 1 I I6 1 0.75000000 0.86752800 0.33177700 1 I I7 1 0.25000000 0.13247200 0.66822300 1 I I8 1 0.25000000 0.55533200 0.37026700 1 I I9 1 0.75000000 0.44466800 0.62973300 1 I I10 1 0.75000000 0.05533200 0.12973300 1 I I11 1 0.25000000 0.94466800 0.87026700 1 I I12 1 0.25000000 0.73615200 0.56471900 1 I I13 1 0.75000000 0.26384800 0.43528100 1 I I14 1 0.75000000 0.23615200 0.93528100 1 I I15 1 0.25000000 0.76384800 0.06471900 1
62
62
# generated using pymatgen data_CsI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22657800 _cell_length_b 10.46590500 _cell_length_c 11.31801100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsI3 _chemical_formula_sum 'Cs4 I12' _cell_volume 856.01149088 _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 1 0.25000000 0.47058000 0.82284900 1.0 Cs Cs1 1 0.75000000 0.52942000 0.17715100 1.0 Cs Cs2 1 0.75000000 0.97058000 0.67715100 1.0 Cs Cs3 1 0.25000000 0.02942000 0.32284900 1.0 I I4 1 0.25000000 0.36752800 0.16822300 1.0 I I5 1 0.75000000 0.63247200 0.83177700 1.0 I I6 1 0.75000000 0.86752800 0.33177700 1.0 I I7 1 0.25000000 0.13247200 0.66822300 1.0 I I8 1 0.25000000 0.55533200 0.37026700 1.0 I I9 1 0.75000000 0.44466800 0.62973300 1.0 I I10 1 0.75000000 0.05533200 0.12973300 1.0 I I11 1 0.25000000 0.94466800 0.87026700 1.0 I I12 1 0.25000000 0.73615200 0.56471900 1.0 I I13 1 0.75000000 0.26384800 0.43528100 1.0 I I14 1 0.75000000 0.23615200 0.93528100 1.0 I I15 1 0.25000000 0.76384800 0.06471900 1.0
738
33,475
mp-976765
-0.183987
0
Na3Au
0.028338
['Na', 'Au']
# generated using pymatgen data_Na3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26682618 _cell_length_b 5.26682618 _cell_length_c 5.26682666 _cell_angle_alpha 122.02590988 _cell_angle_beta 122.02589744 _cell_angle_gamma 86.52544116 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Au _chemical_formula_sum 'Na3 Au1' _cell_volume 99.94407168 _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 0.75000000 0.25000000 0.50000000 1 Na Na1 1 0.25000000 0.75000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1
139
139
# generated using pymatgen data_Na3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10473350 _cell_length_b 5.10473350 _cell_length_c 7.67080400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Au _chemical_formula_sum 'Na6 Au2' _cell_volume 199.88814327 _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 1 0.00000000 0.50000000 0.25000000 1.0 Na Na1 1 0.50000000 0.00000000 0.25000000 1.0 Na Na2 1 0.50000000 0.50000000 0.00000000 1.0 Na Na3 1 0.50000000 0.00000000 0.75000000 1.0 Na Na4 1 0.00000000 0.50000000 0.75000000 1.0 Na Na5 1 0.00000000 0.00000000 0.50000000 1.0 Au Au6 1 0.00000000 0.00000000 0.00000000 1.0 Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
739
7,731
mp-1597
-3.750444
0
UO2
0
['U', 'O']
# generated using pymatgen data_UO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83276341 _cell_length_b 3.83276341 _cell_length_c 3.83276341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UO2 _chemical_formula_sum 'U1 O2' _cell_volume 39.81264566 _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 U U0 1 0.50000000 0.50000000 0.50000000 1 O O1 1 0.25000000 0.25000000 0.25000000 1 O O2 1 0.75000000 0.75000000 0.75000000 1
225
225
# generated using pymatgen data_UO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42034600 _cell_length_b 5.42034600 _cell_length_c 5.42034600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UO2 _chemical_formula_sum 'U4 O8' _cell_volume 159.25058228 _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 U U0 1 0.00000000 0.50000000 0.00000000 1.0 U U1 1 0.00000000 0.00000000 0.50000000 1.0 U U2 1 0.50000000 0.50000000 0.50000000 1.0 U U3 1 0.50000000 0.00000000 0.00000000 1.0 O O4 1 0.75000000 0.25000000 0.75000000 1.0 O O5 1 0.75000000 0.25000000 0.25000000 1.0 O O6 1 0.75000000 0.75000000 0.25000000 1.0 O O7 1 0.75000000 0.75000000 0.75000000 1.0 O O8 1 0.25000000 0.25000000 0.25000000 1.0 O O9 1 0.25000000 0.25000000 0.75000000 1.0 O O10 1 0.25000000 0.75000000 0.75000000 1.0 O O11 1 0.25000000 0.75000000 0.25000000 1.0
740
41,434
mp-761819
-1.938761
1.2894
Li4VFe(TeO6)2
0.060471
['Fe', 'Li', 'O', 'Te', 'V']
# generated using pymatgen data_Li4VFe(TeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12576100 _cell_length_b 5.38059282 _cell_length_c 7.46809637 _cell_angle_alpha 93.73764471 _cell_angle_beta 90.07349081 _cell_angle_gamma 90.29187938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4VFe(TeO6)2 _chemical_formula_sum 'Li4 V1 Fe1 Te2 O12' _cell_volume 205.52632796 _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 0.00421700 0.43660800 0.27244500 1 Li Li1 1 0.49924900 0.93904300 0.79085700 1 Li Li2 1 0.99601300 0.40644600 0.80160000 1 Li Li3 1 0.49811600 0.95370600 0.27036000 1 V V4 1 0.50275800 0.48631600 0.51245200 1 Fe Fe5 1 0.99943700 0.98885300 0.00282300 1 Te Te6 1 0.99870100 0.98675200 0.49931100 1 Te Te7 1 0.50587400 0.49966000 0.01034800 1 O O8 1 0.30427500 0.20993800 0.43160100 1 O O9 1 0.12326800 0.02348400 0.73878300 1 O O10 1 0.33192600 0.81807600 0.04505600 1 O O11 1 0.19817500 0.69788700 0.42415200 1 O O12 1 0.79870300 0.68849100 0.92630700 1 O O13 1 0.37821800 0.50973300 0.73544300 1 O O14 1 0.62696500 0.51574900 0.25559900 1 O O15 1 0.18630500 0.32905200 0.04803200 1 O O16 1 0.80152200 0.31996100 0.55704300 1 O O17 1 0.68972000 0.20446700 0.93100600 1 O O18 1 0.87815100 0.02618700 0.25979600 1 O O19 1 0.67840800 0.81718700 0.55818600 1
1
1
# generated using pymatgen data_Li4VFe(TeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12576100 _cell_length_b 5.38059282 _cell_length_c 7.46809637 _cell_angle_alpha 93.73764471 _cell_angle_beta 90.07349081 _cell_angle_gamma 90.29187938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4VFe(TeO6)2 _chemical_formula_sum 'Li4 V1 Fe1 Te2 O12' _cell_volume 205.52632805 _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 0.00421700 0.43660800 0.27244500 1.0 Li Li1 1 0.49924900 0.93904300 0.79085700 1.0 Li Li2 1 0.99601300 0.40644600 0.80160000 1.0 Li Li3 1 0.49811600 0.95370600 0.27036000 1.0 V V4 1 0.50275800 0.48631600 0.51245200 1.0 Fe Fe5 1 0.99943700 0.98885300 0.00282300 1.0 Te Te6 1 0.99870100 0.98675200 0.49931100 1.0 Te Te7 1 0.50587400 0.49966000 0.01034800 1.0 O O8 1 0.30427500 0.20993800 0.43160100 1.0 O O9 1 0.12326800 0.02348400 0.73878300 1.0 O O10 1 0.33192600 0.81807600 0.04505600 1.0 O O11 1 0.19817500 0.69788700 0.42415200 1.0 O O12 1 0.79870300 0.68849100 0.92630700 1.0 O O13 1 0.37821800 0.50973300 0.73544300 1.0 O O14 1 0.62696500 0.51574900 0.25559900 1.0 O O15 1 0.18630500 0.32905200 0.04803200 1.0 O O16 1 0.80152200 0.31996100 0.55704300 1.0 O O17 1 0.68972000 0.20446700 0.93100600 1.0 O O18 1 0.87815100 0.02618700 0.25979600 1.0 O O19 1 0.67840800 0.81718700 0.55818600 1.0
741
39,834
mp-30705
-0.448277
0
Ti4Ga3Ni2
0.052174
['Ga', 'Ni', 'Ti']
# generated using pymatgen data_Ti4Ga3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32527951 _cell_length_b 7.32527951 _cell_length_c 2.82085100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999554 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Ga3Ni2 _chemical_formula_sum 'Ti4 Ga3 Ni2' _cell_volume 131.08687158 _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 0.36687800 0.00000000 0.00000000 1 Ti Ti1 1 0.00000000 0.36687800 0.00000000 1 Ti Ti2 1 0.63312200 0.63312200 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.31368500 0.31368500 0.50000000 1 Ga Ga5 1 0.00000000 0.68631500 0.50000000 1 Ga Ga6 1 0.68631500 0.00000000 0.50000000 1 Ni Ni7 1 0.33333300 0.66666700 0.50000000 1 Ni Ni8 1 0.66666700 0.33333300 0.50000000 1
189
189
# generated using pymatgen data_Ti4Ga3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32527951 _cell_length_b 7.32527951 _cell_length_c 2.82085100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Ga3Ni2 _chemical_formula_sum 'Ti4 Ga3 Ni2' _cell_volume 131.08686582 _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 0.36687800 0.00000000 0.00000000 1.0 Ti Ti1 1 0.00000000 0.36687800 0.00000000 1.0 Ti Ti2 1 0.63312200 0.63312200 0.00000000 1.0 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0 Ga Ga4 1 0.31368500 0.31368500 0.50000000 1.0 Ga Ga5 1 0.00000000 0.68631500 0.50000000 1.0 Ga Ga6 1 0.68631500 0.00000000 0.50000000 1.0 Ni Ni7 1 0.33333333 0.66666667 0.50000000 1.0 Ni Ni8 1 0.66666667 0.33333333 0.50000000 1.0
742
14,314
mp-2724
-1.236714
0
TbSb
0
['Tb', 'Sb']
# generated using pymatgen data_TbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40469542 _cell_length_b 4.40469542 _cell_length_c 4.40469542 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSb _chemical_formula_sum 'Tb1 Sb1' _cell_volume 60.42722496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
225
225
# generated using pymatgen data_TbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22918000 _cell_length_b 6.22918000 _cell_length_c 6.22918000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSb _chemical_formula_sum 'Tb4 Sb4' _cell_volume 241.70889996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.00000000 1.0 Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0 Tb Tb2 1 0.50000000 0.50000000 0.50000000 1.0 Tb Tb3 1 0.50000000 0.00000000 0.00000000 1.0 Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0 Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0 Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0 Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
743
12,271
mp-2396
-0.223408
0
HoCo2
0
['Ho', 'Co']
# generated using pymatgen data_HoCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06482768 _cell_length_b 5.06482768 _cell_length_c 5.06482768 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCo2 _chemical_formula_sum 'Ho2 Co4' _cell_volume 91.87112296 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.25000000 0.25000000 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.62500000 0.62500000 0.12500000 1 Co Co3 1 0.62500000 0.12500000 0.62500000 1 Co Co4 1 0.12500000 0.62500000 0.62500000 1 Co Co5 1 0.62500000 0.62500000 0.62500000 1
227
227
# generated using pymatgen data_HoCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16274800 _cell_length_b 7.16274800 _cell_length_c 7.16274800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCo2 _chemical_formula_sum 'Ho8 Co16' _cell_volume 367.48449124 _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 Ho Ho0 1 0.25000000 0.25000000 0.75000000 1.0 Ho Ho1 1 0.50000000 0.00000000 0.00000000 1.0 Ho Ho2 1 0.25000000 0.75000000 0.25000000 1.0 Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0 Ho Ho4 1 0.75000000 0.25000000 0.25000000 1.0 Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0 Ho Ho6 1 0.75000000 0.75000000 0.75000000 1.0 Ho Ho7 1 0.00000000 0.50000000 0.00000000 1.0 Co Co8 1 0.12500000 0.87500000 0.87500000 1.0 Co Co9 1 0.37500000 0.37500000 0.12500000 1.0 Co Co10 1 0.37500000 0.62500000 0.87500000 1.0 Co Co11 1 0.12500000 0.12500000 0.12500000 1.0 Co Co12 1 0.12500000 0.37500000 0.37500000 1.0 Co Co13 1 0.37500000 0.87500000 0.62500000 1.0 Co Co14 1 0.37500000 0.12500000 0.37500000 1.0 Co Co15 1 0.12500000 0.62500000 0.62500000 1.0 Co Co16 1 0.62500000 0.87500000 0.37500000 1.0 Co Co17 1 0.87500000 0.37500000 0.62500000 1.0 Co Co18 1 0.87500000 0.62500000 0.37500000 1.0 Co Co19 1 0.62500000 0.12500000 0.62500000 1.0 Co Co20 1 0.62500000 0.37500000 0.87500000 1.0 Co Co21 1 0.87500000 0.87500000 0.12500000 1.0 Co Co22 1 0.87500000 0.12500000 0.87500000 1.0 Co Co23 1 0.62500000 0.62500000 0.12500000 1.0
744
27,235
mp-1224401
-0.30259
0
HfTiFe4
0.011943
['Fe', 'Hf', 'Ti']
# generated using pymatgen data_HfTiFe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87824243 _cell_length_b 4.87824243 _cell_length_c 7.90673900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000590 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiFe4 _chemical_formula_sum 'Hf2 Ti2 Fe8' _cell_volume 162.95015143 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.66666700 0.33333300 0.43163200 1 Hf Hf1 1 0.33333300 0.66666700 0.56836800 1 Ti Ti2 1 0.33333300 0.66666700 0.94397500 1 Ti Ti3 1 0.66666700 0.33333300 0.05602500 1 Fe Fe4 1 0.00000000 0.00000000 0.50000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 Fe Fe6 1 0.66133100 0.83066500 0.24472900 1 Fe Fe7 1 0.16933500 0.83066500 0.24472900 1 Fe Fe8 1 0.16933500 0.33866900 0.24472900 1 Fe Fe9 1 0.33866900 0.16933500 0.75527100 1 Fe Fe10 1 0.83066500 0.16933500 0.75527100 1 Fe Fe11 1 0.83066500 0.66133100 0.75527100 1
164
164
# generated using pymatgen data_HfTiFe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87824243 _cell_length_b 4.87824243 _cell_length_c 7.90673900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiFe4 _chemical_formula_sum 'Hf2 Ti2 Fe8' _cell_volume 162.95016079 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.66666667 0.33333333 0.43163200 1.0 Hf Hf1 1 0.33333333 0.66666667 0.56836800 1.0 Ti Ti2 1 0.33333333 0.66666667 0.94397500 1.0 Ti Ti3 1 0.66666667 0.33333333 0.05602500 1.0 Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0 Fe Fe6 1 0.66133100 0.83066550 0.24472900 1.0 Fe Fe7 1 0.16933450 0.83066550 0.24472900 1.0 Fe Fe8 1 0.16933450 0.33866900 0.24472900 1.0 Fe Fe9 1 0.33866900 0.16933450 0.75527100 1.0 Fe Fe10 1 0.83066550 0.16933450 0.75527100 1.0 Fe Fe11 1 0.83066550 0.66133100 0.75527100 1.0
745
12,071
mp-1103738
-2.134508
0
Eu3S4
0
['Eu', 'S']
# generated using pymatgen data_Eu3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44643456 _cell_length_b 7.44643456 _cell_length_c 7.44643456 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3S4 _chemical_formula_sum 'Eu6 S8' _cell_volume 317.85075082 _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 Eu Eu0 1 0.87500000 0.25000000 0.12500000 1 Eu Eu1 1 0.62500000 0.75000000 0.37500000 1 Eu Eu2 1 0.25000000 0.12500000 0.87500000 1 Eu Eu3 1 0.75000000 0.37500000 0.62500000 1 Eu Eu4 1 0.12500000 0.87500000 0.25000000 1 Eu Eu5 1 0.37500000 0.62500000 0.75000000 1 S S6 1 0.64538900 0.50000000 0.00000000 1 S S7 1 0.50000000 0.00000000 0.64538900 1 S S8 1 0.00000000 0.64538900 0.50000000 1 S S9 1 0.85461100 0.85461100 0.85461100 1 S S10 1 0.50000000 0.00000000 0.14538900 1 S S11 1 0.14538900 0.50000000 0.00000000 1 S S12 1 0.00000000 0.14538900 0.50000000 1 S S13 1 0.35461100 0.35461100 0.35461100 1
220
220
# generated using pymatgen data_Eu3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.59840200 _cell_length_b 8.59840200 _cell_length_c 8.59840200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3S4 _chemical_formula_sum 'Eu12 S16' _cell_volume 635.70150073 _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 1 0.37500000 0.50000000 0.75000000 1.0 Eu Eu1 1 0.12500000 0.50000000 0.25000000 1.0 Eu Eu2 1 0.50000000 0.75000000 0.37500000 1.0 Eu Eu3 1 0.50000000 0.25000000 0.12500000 1.0 Eu Eu4 1 0.75000000 0.37500000 0.50000000 1.0 Eu Eu5 1 0.25000000 0.12500000 0.50000000 1.0 Eu Eu6 1 0.87500000 0.00000000 0.25000000 1.0 Eu Eu7 1 0.62500000 0.00000000 0.75000000 1.0 Eu Eu8 1 0.00000000 0.25000000 0.87500000 1.0 Eu Eu9 1 0.00000000 0.75000000 0.62500000 1.0 Eu Eu10 1 0.25000000 0.87500000 0.00000000 1.0 Eu Eu11 1 0.75000000 0.62500000 0.00000000 1.0 S S12 1 0.07269450 0.57269450 0.92730550 1.0 S S13 1 0.57269450 0.92730550 0.07269450 1.0 S S14 1 0.92730550 0.07269450 0.57269450 1.0 S S15 1 0.42730550 0.42730550 0.42730550 1.0 S S16 1 0.32269450 0.17730550 0.82269450 1.0 S S17 1 0.82269450 0.32269450 0.17730550 1.0 S S18 1 0.17730550 0.82269450 0.32269450 1.0 S S19 1 0.17730550 0.17730550 0.17730550 1.0 S S20 1 0.57269450 0.07269450 0.42730550 1.0 S S21 1 0.07269450 0.42730550 0.57269450 1.0 S S22 1 0.42730550 0.57269450 0.07269450 1.0 S S23 1 0.92730550 0.92730550 0.92730550 1.0 S S24 1 0.82269450 0.67730550 0.32269450 1.0 S S25 1 0.32269450 0.82269450 0.67730550 1.0 S S26 1 0.67730550 0.32269450 0.82269450 1.0 S S27 1 0.67730550 0.67730550 0.67730550 1.0
746
493
mp-12075
-0.432006
0
Tb(FeB)2
0
['Tb', 'Fe', 'B']
# generated using pymatgen data_Tb(FeB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36619252 _cell_length_b 5.36619252 _cell_length_c 5.36619252 _cell_angle_alpha 140.48403025 _cell_angle_beta 140.48403025 _cell_angle_gamma 57.11910004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(FeB)2 _chemical_formula_sum 'Tb1 Fe2 B2' _cell_volume 62.03950041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.75000000 0.25000000 0.50000000 1 Fe Fe2 1 0.25000000 0.75000000 0.50000000 1 B B3 1 0.66191700 0.66191700 0.00000000 1 B B4 1 0.33808300 0.33808300 0.00000000 1
139
139
# generated using pymatgen data_Tb(FeB)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62806000 _cell_length_b 3.62806000 _cell_length_c 9.42647601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(FeB)2 _chemical_formula_sum 'Tb2 Fe4 B4' _cell_volume 124.07900103 _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 1 0.00000000 0.00000000 0.00000000 1.0 Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0 Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0 Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0 Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0 Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0 B B6 1 0.50000000 0.50000000 0.83808300 1.0 B B7 1 0.00000000 0.00000000 0.66191700 1.0 B B8 1 0.00000000 0.00000000 0.33808300 1.0 B B9 1 0.50000000 0.50000000 0.16191700 1.0
747
41,086
mp-1112111
-1.218292
1.8482
Cs2AlTlI6
0.059483
['Al', 'Cs', 'I', 'Tl']
# generated using pymatgen data_Cs2AlTlI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71881470 _cell_length_b 8.71881470 _cell_length_c 8.71881470 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AlTlI6 _chemical_formula_sum 'Cs2 Al1 Tl1 I6' _cell_volume 468.65941467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 I I4 1 0.77360600 0.22639400 0.22639400 1 I I5 1 0.22639400 0.22639400 0.77360600 1 I I6 1 0.22639400 0.77360600 0.77360600 1 I I7 1 0.22639400 0.77360600 0.22639400 1 I I8 1 0.77360600 0.22639400 0.77360600 1 I I9 1 0.77360600 0.77360600 0.22639400 1
225
225
# generated using pymatgen data_Cs2AlTlI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.33026600 _cell_length_b 12.33026600 _cell_length_c 12.33026600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AlTlI6 _chemical_formula_sum 'Cs8 Al4 Tl4 I24' _cell_volume 1874.63765711 _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 1 0.75000000 0.25000000 0.25000000 1.0 Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0 Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0 Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0 Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0 Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0 Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0 Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0 Al Al8 1 0.00000000 0.00000000 0.00000000 1.0 Al Al9 1 0.00000000 0.50000000 0.50000000 1.0 Al Al10 1 0.50000000 0.00000000 0.50000000 1.0 Al Al11 1 0.50000000 0.50000000 0.00000000 1.0 Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0 Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0 Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0 Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0 I I16 1 0.00000000 0.22639400 0.00000000 1.0 I I17 1 0.72639400 0.50000000 0.00000000 1.0 I I18 1 0.00000000 0.77360600 0.00000000 1.0 I I19 1 0.00000000 0.50000000 0.72639400 1.0 I I20 1 0.00000000 0.50000000 0.27360600 1.0 I I21 1 0.77360600 0.00000000 0.00000000 1.0 I I22 1 0.00000000 0.72639400 0.50000000 1.0 I I23 1 0.72639400 0.00000000 0.50000000 1.0 I I24 1 0.00000000 0.27360600 0.50000000 1.0 I I25 1 0.00000000 0.00000000 0.22639400 1.0 I I26 1 0.00000000 0.00000000 0.77360600 1.0 I I27 1 0.77360600 0.50000000 0.50000000 1.0 I I28 1 0.50000000 0.22639400 0.50000000 1.0 I I29 1 0.22639400 0.50000000 0.50000000 1.0 I I30 1 0.50000000 0.77360600 0.50000000 1.0 I I31 1 0.50000000 0.50000000 0.22639400 1.0 I I32 1 0.50000000 0.50000000 0.77360600 1.0 I I33 1 0.27360600 0.00000000 0.50000000 1.0 I I34 1 0.50000000 0.72639400 0.00000000 1.0 I I35 1 0.22639400 0.00000000 0.00000000 1.0 I I36 1 0.50000000 0.27360600 0.00000000 1.0 I I37 1 0.50000000 0.00000000 0.72639400 1.0 I I38 1 0.50000000 0.00000000 0.27360600 1.0 I I39 1 0.27360600 0.50000000 0.00000000 1.0
748
21,235
mp-1226118
-1.808922
0.5579
Cs4BiSbCl12
0.001215
['Bi', 'Cl', 'Cs', 'Sb']
# generated using pymatgen data_Cs4BiSbCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76597500 _cell_length_b 7.76597500 _cell_length_c 10.72351800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4BiSbCl12 _chemical_formula_sum 'Cs4 Bi1 Sb1 Cl12' _cell_volume 646.73931362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.00000000 0.77930900 1 Cs Cs1 1 0.00000000 0.50000000 0.22069100 1 Cs Cs2 1 0.50000000 0.00000000 0.22069100 1 Cs Cs3 1 0.00000000 0.50000000 0.77930900 1 Bi Bi4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 0.50000000 0.50000000 0.50000000 1 Cl Cl6 1 0.00000000 0.00000000 0.74553900 1 Cl Cl7 1 0.50000000 0.50000000 0.27407200 1 Cl Cl8 1 0.72020500 0.72020500 0.50000000 1 Cl Cl9 1 0.24785300 0.24785300 0.00000000 1 Cl Cl10 1 0.72020500 0.27979500 0.50000000 1 Cl Cl11 1 0.24785300 0.75214700 0.00000000 1 Cl Cl12 1 0.00000000 0.00000000 0.25446100 1 Cl Cl13 1 0.50000000 0.50000000 0.72592800 1 Cl Cl14 1 0.27979500 0.27979500 0.50000000 1 Cl Cl15 1 0.75214700 0.75214700 0.00000000 1 Cl Cl16 1 0.27979500 0.72020500 0.50000000 1 Cl Cl17 1 0.75214700 0.24785300 0.00000000 1
123
123
# generated using pymatgen data_Cs4BiSbCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76597500 _cell_length_b 7.76597500 _cell_length_c 10.72351800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4BiSbCl12 _chemical_formula_sum 'Cs4 Bi1 Sb1 Cl12' _cell_volume 646.73931362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.00000000 0.77930900 1.0 Cs Cs1 1 0.00000000 0.50000000 0.22069100 1.0 Cs Cs2 1 0.50000000 0.00000000 0.22069100 1.0 Cs Cs3 1 0.00000000 0.50000000 0.77930900 1.0 Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0 Sb Sb5 1 0.50000000 0.50000000 0.50000000 1.0 Cl Cl6 1 0.00000000 0.00000000 0.74553900 1.0 Cl Cl7 1 0.50000000 0.50000000 0.27407200 1.0 Cl Cl8 1 0.72020500 0.72020500 0.50000000 1.0 Cl Cl9 1 0.24785300 0.24785300 0.00000000 1.0 Cl Cl10 1 0.72020500 0.27979500 0.50000000 1.0 Cl Cl11 1 0.24785300 0.75214700 0.00000000 1.0 Cl Cl12 1 0.00000000 0.00000000 0.25446100 1.0 Cl Cl13 1 0.50000000 0.50000000 0.72592800 1.0 Cl Cl14 1 0.27979500 0.27979500 0.50000000 1.0 Cl Cl15 1 0.75214700 0.75214700 0.00000000 1.0 Cl Cl16 1 0.27979500 0.72020500 0.50000000 1.0 Cl Cl17 1 0.75214700 0.24785300 0.00000000 1.0
749
43,392
mp-756207
-1.83909
1.6204
LiCoGeO4
0.070329
['Co', 'Ge', 'Li', 'O']
# generated using pymatgen data_LiCoGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71607900 _cell_length_b 5.11817600 _cell_length_c 8.05469800 _cell_angle_alpha 50.62464401 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoGeO4 _chemical_formula_sum 'Li2 Co2 Ge2 O8' _cell_volume 182.15699461 _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 1 0.66070500 0.74679700 0.24899200 1 Li Li1 1 0.33929500 0.74679700 0.74899200 1 Co Co2 1 0.17221400 0.99228200 0.00305700 1 Co Co3 1 0.82778600 0.99228200 0.50305700 1 Ge Ge4 1 0.84839100 0.50020300 0.99936700 1 Ge Ge5 1 0.15160900 0.50020300 0.49936700 1 O O6 1 0.87299600 0.82403500 0.02099300 1 O O7 1 0.13175800 0.38184000 0.97600300 1 O O8 1 0.71185700 0.14274200 0.23704200 1 O O9 1 0.32204100 0.66705300 0.26484400 1 O O10 1 0.86824200 0.38184000 0.47600300 1 O O11 1 0.12700400 0.82403500 0.52099300 1 O O12 1 0.28814300 0.14274200 0.73704200 1 O O13 1 0.67795900 0.66705300 0.76484400 1
7
7
# generated using pymatgen data_LiCoGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11817600 _cell_length_b 5.71607900 _cell_length_c 8.05469800 _cell_angle_alpha 90.00000000 _cell_angle_beta 129.37535599 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoGeO4 _chemical_formula_sum 'Li2 Co2 Ge2 O8' _cell_volume 182.15699473 _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 1 0.25320300 0.33929500 0.24899200 1.0 Li Li1 1 0.25320300 0.66070500 0.74899200 1.0 Co Co2 1 0.00771800 0.82778600 0.00305700 1.0 Co Co3 1 0.00771800 0.17221400 0.50305700 1.0 Ge Ge4 1 0.49979700 0.15160900 0.99936700 1.0 Ge Ge5 1 0.49979700 0.84839100 0.49936700 1.0 O O6 1 0.17596500 0.12700400 0.02099300 1.0 O O7 1 0.61816000 0.86824200 0.97600300 1.0 O O8 1 0.85725800 0.28814300 0.23704200 1.0 O O9 1 0.33294700 0.67795900 0.26484400 1.0 O O10 1 0.61816000 0.13175800 0.47600300 1.0 O O11 1 0.17596500 0.87299600 0.52099300 1.0 O O12 1 0.85725800 0.71185700 0.73704200 1.0 O O13 1 0.33294700 0.32204100 0.76484400 1.0
750
18,532
mp-1078299
-0.438496
0
Fe(BMo)2
0
['B', 'Fe', 'Mo']
# generated using pymatgen data_Fe(BMo)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77591900 _cell_length_b 5.77591900 _cell_length_c 3.16644300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(BMo)2 _chemical_formula_sum 'Fe2 B4 Mo4' _cell_volume 105.63646580 _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 Fe Fe0 1 0.50000000 0.50000000 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.11307800 0.61307800 0.00000000 1 B B3 1 0.88692200 0.38692200 0.00000000 1 B B4 1 0.61307800 0.88692200 0.00000000 1 B B5 1 0.38692200 0.11307800 0.00000000 1 Mo Mo6 1 0.67760500 0.17760500 0.50000000 1 Mo Mo7 1 0.32239500 0.82239500 0.50000000 1 Mo Mo8 1 0.17760500 0.32239500 0.50000000 1 Mo Mo9 1 0.82239500 0.67760500 0.50000000 1
127
127
# generated using pymatgen data_Fe(BMo)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77591900 _cell_length_b 5.77591900 _cell_length_c 3.16644300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(BMo)2 _chemical_formula_sum 'Fe2 B4 Mo4' _cell_volume 105.63646580 _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 Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0 B B2 1 0.61307800 0.11307800 0.00000000 1.0 B B3 1 0.38692200 0.88692200 0.00000000 1.0 B B4 1 0.88692200 0.61307800 0.00000000 1.0 B B5 1 0.11307800 0.38692200 0.00000000 1.0 Mo Mo6 1 0.17760500 0.67760500 0.50000000 1.0 Mo Mo7 1 0.82239500 0.32239500 0.50000000 1.0 Mo Mo8 1 0.32239500 0.17760500 0.50000000 1.0 Mo Mo9 1 0.67760500 0.82239500 0.50000000 1.0
751
11,466
mp-8965
-1.033663
1.8223
K2Sn2S5
0
['K', 'S', 'Sn']
# generated using pymatgen data_K2Sn2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90994473 _cell_length_b 6.90994473 _cell_length_c 11.71380242 _cell_angle_alpha 75.31963090 _cell_angle_beta 75.31963090 _cell_angle_gamma 70.79874094 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn2S5 _chemical_formula_sum 'K4 Sn4 S10' _cell_volume 502.01246039 _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 1 0.88613500 0.55118600 0.18369900 1 K K1 1 0.44881400 0.11386500 0.31630100 1 K K2 1 0.11386500 0.44881400 0.81630100 1 K K3 1 0.55118600 0.88613500 0.68369900 1 Sn Sn4 1 0.24926200 0.93953100 0.05722500 1 Sn Sn5 1 0.06046900 0.75073800 0.44277500 1 Sn Sn6 1 0.75073800 0.06046900 0.94277500 1 Sn Sn7 1 0.93953100 0.24926200 0.55722500 1 S S8 1 0.35747300 0.25019100 0.03660700 1 S S9 1 0.74980900 0.64252700 0.46339300 1 S S10 1 0.64252700 0.74980900 0.96339300 1 S S11 1 0.25019100 0.35747300 0.53660700 1 S S12 1 0.31254700 0.68745300 0.25000000 1 S S13 1 0.68745300 0.31254700 0.75000000 1 S S14 1 0.14791100 0.88271700 0.88358700 1 S S15 1 0.11728300 0.85208900 0.61641300 1 S S16 1 0.88271700 0.14791100 0.38358700 1 S S17 1 0.85208900 0.11728300 0.11641300 1
15
15
# generated using pymatgen data_K2Sn2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.26506399 _cell_length_b 8.00547800 _cell_length_c 11.71380242 _cell_angle_alpha 90.00000000 _cell_angle_beta 108.11357393 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn2S5 _chemical_formula_sum 'K8 Sn8 S20' _cell_volume 1004.02491972 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.78133950 0.33252550 0.18369900 1.0 K K1 1 0.21866050 0.33252550 0.31630100 1.0 K K2 1 0.21866050 0.66747450 0.81630100 1.0 K K3 1 0.78133950 0.66747450 0.68369900 1.0 K K4 1 0.28133950 0.83252550 0.18369900 1.0 K K5 1 0.71866050 0.83252550 0.31630100 1.0 K K6 1 0.71866050 0.16747450 0.81630100 1.0 K K7 1 0.28133950 0.16747450 0.68369900 1.0 Sn Sn8 1 0.90560350 0.84513450 0.05722500 1.0 Sn Sn9 1 0.09439650 0.84513450 0.44277500 1.0 Sn Sn10 1 0.09439650 0.15486550 0.94277500 1.0 Sn Sn11 1 0.90560350 0.15486550 0.55722500 1.0 Sn Sn12 1 0.40560350 0.34513450 0.05722500 1.0 Sn Sn13 1 0.59439650 0.34513450 0.44277500 1.0 Sn Sn14 1 0.59439650 0.65486550 0.94277500 1.0 Sn Sn15 1 0.40560350 0.65486550 0.55722500 1.0 S S16 1 0.19616800 0.44635900 0.03660700 1.0 S S17 1 0.80383200 0.44635900 0.46339300 1.0 S S18 1 0.80383200 0.55364100 0.96339300 1.0 S S19 1 0.19616800 0.55364100 0.53660700 1.0 S S20 1 0.00000000 0.68745300 0.25000000 1.0 S S21 1 0.00000000 0.31254700 0.75000000 1.0 S S22 1 0.98468600 0.86740300 0.88358700 1.0 S S23 1 0.01531400 0.86740300 0.61641300 1.0 S S24 1 0.98468600 0.13259700 0.38358700 1.0 S S25 1 0.01531400 0.13259700 0.11641300 1.0 S S26 1 0.69616800 0.94635900 0.03660700 1.0 S S27 1 0.30383200 0.94635900 0.46339300 1.0 S S28 1 0.30383200 0.05364100 0.96339300 1.0 S S29 1 0.69616800 0.05364100 0.53660700 1.0 S S30 1 0.50000000 0.18745300 0.25000000 1.0 S S31 1 0.50000000 0.81254700 0.75000000 1.0 S S32 1 0.48468600 0.36740300 0.88358700 1.0 S S33 1 0.51531400 0.36740300 0.61641300 1.0 S S34 1 0.48468600 0.63259700 0.38358700 1.0 S S35 1 0.51531400 0.63259700 0.11641300 1.0
752
7,697
mp-1224848
-0.676772
1.2685
GaAgSnSe4
0
['Ag', 'Ga', 'Se', 'Sn']
# generated using pymatgen data_GaAgSnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95057424 _cell_length_b 6.95057424 _cell_length_c 6.95057424 _cell_angle_alpha 128.50867637 _cell_angle_beta 128.50867637 _cell_angle_gamma 75.80242931 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAgSnSe4 _chemical_formula_sum 'Ga1 Ag1 Sn1 Se4' _cell_volume 199.97326135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.50000000 0.00000000 1 Ag Ag1 1 0.25000000 0.75000000 0.50000000 1 Sn Sn2 1 0.75000000 0.25000000 0.50000000 1 Se Se3 1 0.64710300 0.63460100 0.50037900 1 Se Se4 1 0.13422200 0.14672400 0.49962100 1 Se Se5 1 0.85327600 0.35289700 0.98749800 1 Se Se6 1 0.36539900 0.86577800 0.01250200 1
82
82
# generated using pymatgen data_GaAgSnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03834000 _cell_length_b 6.03834000 _cell_length_c 10.96899399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAgSnSe4 _chemical_formula_sum 'Ga2 Ag2 Sn2 Se8' _cell_volume 399.94652205 _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 1 0.50000000 0.50000000 0.00000000 1.0 Ga Ga1 1 0.00000000 0.00000000 0.50000000 1.0 Ag Ag2 1 0.50000000 0.00000000 0.25000000 1.0 Ag Ag3 1 0.00000000 0.50000000 0.75000000 1.0 Sn Sn4 1 0.00000000 0.50000000 0.25000000 1.0 Sn Sn5 1 0.50000000 0.00000000 0.75000000 1.0 Se Se6 1 0.75606150 0.74355950 0.39066250 1.0 Se Se7 1 0.24393850 0.25644050 0.39066250 1.0 Se Se8 1 0.75644050 0.25606150 0.10933750 1.0 Se Se9 1 0.24355950 0.74393850 0.10933750 1.0 Se Se10 1 0.25606150 0.24355950 0.89066250 1.0 Se Se11 1 0.74393850 0.75644050 0.89066250 1.0 Se Se12 1 0.25644050 0.75606150 0.60933750 1.0 Se Se13 1 0.74355950 0.24393850 0.60933750 1.0
753
29,797
mp-1226229
-0.142672
0
CrIr
0.017702
['Cr', 'Ir']
# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68533137 _cell_length_b 2.68533137 _cell_length_c 4.22304600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998443 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr _chemical_formula_sum 'Cr1 Ir1' _cell_volume 26.37255956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.66666700 0.33333300 0.00000000 1 Ir Ir1 1 0.33333300 0.66666700 0.50000000 1
187
187
# generated using pymatgen data_CrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68533137 _cell_length_b 2.68533137 _cell_length_c 4.22304600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrIr _chemical_formula_sum 'Cr1 Ir1' _cell_volume 26.37255546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.66666667 0.33333333 0.00000000 1.0 Ir Ir1 1 0.33333333 0.66666667 0.50000000 1.0
754
32,809
mp-1522152
-3.169363
0.4308
BaEuHfSnO6
0.026759
['Ba', 'Eu', 'Hf', 'O', 'Sn']
# generated using pymatgen data_BaEuHfSnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87632840 _cell_length_b 5.87632840 _cell_length_c 5.87632840 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEuHfSnO6 _chemical_formula_sum 'Ba1 Eu1 Hf1 Sn1 O6' _cell_volume 143.48390160 _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 0.75000000 0.75000000 0.75000000 1 Eu Eu1 1 0.25000000 0.25000000 0.25000000 1 Hf Hf2 1 -0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.75024247 0.24975753 0.24975753 1 O O5 1 0.24975753 0.75024247 0.75024247 1 O O6 1 0.75024247 0.24975753 0.75024247 1 O O7 1 0.24975753 0.75024247 0.24975753 1 O O8 1 0.75024247 0.75024247 0.24975753 1 O O9 1 0.24975753 0.24975753 0.75024247 1
216
216
# generated using pymatgen data_BaEuHfSnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31038332 _cell_length_b 8.31038332 _cell_length_c 8.31038332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEuHfSnO6 _chemical_formula_sum 'Ba4 Eu4 Hf4 Sn4 O24' _cell_volume 573.93560647 _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 1 0.75000000 0.75000000 0.25000000 1.0 Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0 Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0 Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0 Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0 Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0 Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0 Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0 Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0 Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0 Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0 Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0 Sn Sn12 1 0.00000000 0.00000000 0.50000000 1.0 Sn Sn13 1 0.00000000 0.50000000 0.00000000 1.0 Sn Sn14 1 0.50000000 0.00000000 0.00000000 1.0 Sn Sn15 1 0.50000000 0.50000000 0.50000000 1.0 O O16 1 0.00000000 0.00000000 0.24975753 1.0 O O17 1 0.00000000 0.00000000 0.75024247 1.0 O O18 1 0.00000000 0.74975753 0.50000000 1.0 O O19 1 0.00000000 0.25024247 0.50000000 1.0 O O20 1 0.75024247 0.00000000 0.00000000 1.0 O O21 1 0.74975753 0.00000000 0.50000000 1.0 O O22 1 0.00000000 0.50000000 0.74975753 1.0 O O23 1 0.00000000 0.50000000 0.25024247 1.0 O O24 1 0.00000000 0.24975753 0.00000000 1.0 O O25 1 0.00000000 0.75024247 0.00000000 1.0 O O26 1 0.75024247 0.50000000 0.50000000 1.0 O O27 1 0.74975753 0.50000000 0.00000000 1.0 O O28 1 0.50000000 0.00000000 0.74975753 1.0 O O29 1 0.50000000 0.00000000 0.25024247 1.0 O O30 1 0.50000000 0.74975753 0.00000000 1.0 O O31 1 0.50000000 0.25024247 0.00000000 1.0 O O32 1 0.25024247 0.00000000 0.50000000 1.0 O O33 1 0.24975753 0.00000000 0.00000000 1.0 O O34 1 0.50000000 0.50000000 0.24975753 1.0 O O35 1 0.50000000 0.50000000 0.75024247 1.0 O O36 1 0.50000000 0.24975753 0.50000000 1.0 O O37 1 0.50000000 0.75024247 0.50000000 1.0 O O38 1 0.25024247 0.50000000 0.00000000 1.0 O O39 1 0.24975753 0.50000000 0.50000000 1.0
755
26,466
mp-974638
-0.324656
0
NdErZn2
0.009818
['Nd', 'Er', 'Zn']
# generated using pymatgen data_NdErZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12243991 _cell_length_b 5.12243991 _cell_length_c 5.12243991 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdErZn2 _chemical_formula_sum 'Nd1 Er1 Zn2' _cell_volume 95.04201186 _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 0.00000000 0.00000000 0.00000000 1 Er Er1 1 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.25000000 0.25000000 0.25000000 1 Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
225
225
# generated using pymatgen data_NdErZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24422399 _cell_length_b 7.24422399 _cell_length_c 7.24422399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdErZn2 _chemical_formula_sum 'Nd4 Er4 Zn8' _cell_volume 380.16804636 _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 1 0.00000000 0.00000000 0.00000000 1.0 Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0 Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0 Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0 Er Er4 1 0.00000000 0.50000000 0.00000000 1.0 Er Er5 1 0.00000000 0.00000000 0.50000000 1.0 Er Er6 1 0.50000000 0.50000000 0.50000000 1.0 Er Er7 1 0.50000000 0.00000000 0.00000000 1.0 Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0 Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0 Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0 Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0 Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0 Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0 Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0 Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
756
22,752
mp-1228338
-2.202572
0
Ba4Bi3PbO12
0.003386
['Ba', 'Bi', 'O', 'Pb']
# generated using pymatgen data_Ba4Bi3PbO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22439074 _cell_length_b 6.22439074 _cell_length_c 10.77368907 _cell_angle_alpha 73.57787784 _cell_angle_beta 73.57787784 _cell_angle_gamma 60.02843757 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Bi3PbO12 _chemical_formula_sum 'Ba4 Bi3 Pb1 O12' _cell_volume 341.77199721 _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 0.12918400 0.12918400 0.61973400 1 Ba Ba1 1 0.62742500 0.62742500 0.12432300 1 Ba Ba2 1 0.37257500 0.37257500 0.87567700 1 Ba Ba3 1 0.87081600 0.87081600 0.38026600 1 Bi Bi4 1 0.75076700 0.75076700 0.74890700 1 Bi Bi5 1 0.24923300 0.24923300 0.25109300 1 Bi Bi6 1 0.00000000 0.00000000 0.00000000 1 Pb Pb7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.90636700 0.90636700 0.84205500 1 O O9 1 0.40591700 0.40591700 0.34363100 1 O O10 1 0.59408300 0.59408300 0.65636900 1 O O11 1 0.09363300 0.09363300 0.15794500 1 O O12 1 0.10815100 0.60721000 0.60798000 1 O O13 1 0.60689600 0.10803900 0.11027300 1 O O14 1 0.89196100 0.39310400 0.88972700 1 O O15 1 0.39279000 0.89184900 0.39202000 1 O O16 1 0.60721000 0.10815100 0.60798000 1 O O17 1 0.10803900 0.60689600 0.11027300 1 O O18 1 0.39310400 0.89196100 0.88972700 1 O O19 1 0.89184900 0.39279000 0.39202000 1
12
12
# generated using pymatgen data_Ba4Bi3PbO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.77941600 _cell_length_b 6.22706600 _cell_length_c 10.77368907 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.05613089 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Bi3PbO12 _chemical_formula_sum 'Ba8 Bi6 Pb2 O24' _cell_volume 683.54399460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.87081600 0.00000000 0.61973400 1.0 Ba Ba1 1 0.37257500 0.00000000 0.12432300 1.0 Ba Ba2 1 0.62742500 0.00000000 0.87567700 1.0 Ba Ba3 1 0.12918400 0.00000000 0.38026600 1.0 Ba Ba4 1 0.37081600 0.50000000 0.61973400 1.0 Ba Ba5 1 0.87257500 0.50000000 0.12432300 1.0 Ba Ba6 1 0.12742500 0.50000000 0.87567700 1.0 Ba Ba7 1 0.62918400 0.50000000 0.38026600 1.0 Bi Bi8 1 0.24923300 0.00000000 0.74890700 1.0 Bi Bi9 1 0.75076700 0.00000000 0.25109300 1.0 Bi Bi10 1 0.00000000 0.00000000 0.00000000 1.0 Bi Bi11 1 0.74923300 0.50000000 0.74890700 1.0 Bi Bi12 1 0.25076700 0.50000000 0.25109300 1.0 Bi Bi13 1 0.50000000 0.50000000 0.00000000 1.0 Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0 Pb Pb15 1 0.00000000 0.50000000 0.50000000 1.0 O O16 1 0.09363300 0.00000000 0.84205500 1.0 O O17 1 0.59408300 0.00000000 0.34363100 1.0 O O18 1 0.40591700 0.00000000 0.65636900 1.0 O O19 1 0.90636700 0.00000000 0.15794500 1.0 O O20 1 0.64231950 0.24952950 0.60798000 1.0 O O21 1 0.64253250 0.75057150 0.11027300 1.0 O O22 1 0.35746750 0.75057150 0.88972700 1.0 O O23 1 0.35768050 0.24952950 0.39202000 1.0 O O24 1 0.64231950 0.75047050 0.60798000 1.0 O O25 1 0.64253250 0.24942850 0.11027300 1.0 O O26 1 0.35746750 0.24942850 0.88972700 1.0 O O27 1 0.35768050 0.75047050 0.39202000 1.0 O O28 1 0.59363300 0.50000000 0.84205500 1.0 O O29 1 0.09408300 0.50000000 0.34363100 1.0 O O30 1 0.90591700 0.50000000 0.65636900 1.0 O O31 1 0.40636700 0.50000000 0.15794500 1.0 O O32 1 0.14231950 0.74952950 0.60798000 1.0 O O33 1 0.14253250 0.25057150 0.11027300 1.0 O O34 1 0.85746750 0.25057150 0.88972700 1.0 O O35 1 0.85768050 0.74952950 0.39202000 1.0 O O36 1 0.14231950 0.25047050 0.60798000 1.0 O O37 1 0.14253250 0.74942850 0.11027300 1.0 O O38 1 0.85746750 0.74942850 0.88972700 1.0 O O39 1 0.85768050 0.25047050 0.39202000 1.0
757
35,230
mp-1222100
-1.200225
1.858
Mg4Te3S
0.034125
['Mg', 'S', 'Te']
# generated using pymatgen data_Mg4Te3S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45919780 _cell_length_b 6.25225800 _cell_length_c 8.98384115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Te3S _chemical_formula_sum 'Mg4 Te3 S1' _cell_volume 250.46998627 _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 0.00000000 0.01854100 0.97580100 1 Mg Mg1 1 0.50000000 0.50837500 0.25000000 1 Mg Mg2 1 0.00000000 0.01854100 0.52419900 1 Mg Mg3 1 0.50000000 0.45993900 0.75000000 1 Te Te4 1 0.50000000 0.74959900 0.98845300 1 Te Te5 1 0.00000000 0.24265400 0.25000000 1 Te Te6 1 0.50000000 0.74959900 0.51154700 1 S S7 1 0.00000000 0.25275300 0.75000000 1
25
25
# generated using pymatgen data_Mg4Te3S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45919780 _cell_length_b 6.25225800 _cell_length_c 8.98384115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Te3S _chemical_formula_sum 'Mg4 Te3 S1' _cell_volume 250.46998644 _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 0.00000000 0.98145900 0.72580100 1.0 Mg Mg1 1 0.50000000 0.49162500 0.00000000 1.0 Mg Mg2 1 0.00000000 0.98145900 0.27419900 1.0 Mg Mg3 1 0.50000000 0.54006100 0.50000000 1.0 Te Te4 1 0.50000000 0.25040100 0.73845300 1.0 Te Te5 1 0.00000000 0.75734600 0.00000000 1.0 Te Te6 1 0.50000000 0.25040100 0.26154700 1.0 S S7 1 0.00000000 0.74724700 0.50000000 1.0
758
9,263
mp-22408
-1.284381
0.8425
CoO
0
['Co', 'O']
# generated using pymatgen data_CoO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59788059 _cell_length_b 4.59790365 _cell_length_c 5.62464534 _cell_angle_alpha 113.98280965 _cell_angle_beta 66.01816390 _cell_angle_gamma 89.87342398 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO _chemical_formula_sum 'Co4 O4' _cell_volume 97.24749745 _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 Co Co0 1 0.00007100 0.99977700 0.00014700 1 Co Co1 1 0.25022500 0.24992900 0.50014900 1 Co Co2 1 0.50007900 0.49977300 0.00014300 1 Co Co3 1 0.75023000 0.74992000 0.50014400 1 O O4 1 0.87481300 0.12513000 0.74985600 1 O O5 1 0.12486500 0.37518700 0.24985400 1 O O6 1 0.37484600 0.62513300 0.74985500 1 O O7 1 0.62487300 0.87515200 0.24985300 1
216
216
# generated using pymatgen data_CoO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59861356 _cell_length_b 4.59861356 _cell_length_c 4.59861356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO _chemical_formula_sum 'Co4 O4' _cell_volume 97.24801527 _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 Co Co0 1 0.75000000 0.25000000 0.75000000 1.0 Co Co1 1 0.75000000 0.75000000 0.25000000 1.0 Co Co2 1 0.25000000 0.25000000 0.25000000 1.0 Co Co3 1 0.25000000 0.75000000 0.75000000 1.0 O O4 1 0.50000000 0.50000000 0.50000000 1.0 O O5 1 0.50000000 0.00000000 0.00000000 1.0 O O6 1 0.00000000 0.50000000 0.00000000 1.0 O O7 1 0.00000000 0.00000000 0.50000000 1.0
759
6,665
mp-1209267
-3.07652
0
Rb2VF6
0
['F', 'Rb', 'V']
# generated using pymatgen data_Rb2VF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13674217 _cell_length_b 6.13674217 _cell_length_c 6.13674217 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2VF6 _chemical_formula_sum 'Rb2 V1 F6' _cell_volume 163.41752653 _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 0.25000000 0.25000000 0.25000000 1 Rb Rb1 1 0.75000000 0.75000000 0.75000000 1 V V2 1 0.00000000 0.00000000 0.00000000 1 F F3 1 0.78323800 0.21676200 0.21676200 1 F F4 1 0.21676200 0.78323800 0.78323800 1 F F5 1 0.21676200 0.78323800 0.21676200 1 F F6 1 0.78323800 0.21676200 0.78323800 1 F F7 1 0.21676200 0.21676200 0.78323800 1 F F8 1 0.78323800 0.78323800 0.21676200 1
225
225
# generated using pymatgen data_Rb2VF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67866401 _cell_length_b 8.67866401 _cell_length_c 8.67866401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2VF6 _chemical_formula_sum 'Rb8 V4 F24' _cell_volume 653.67010740 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0 Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0 Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0 Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0 Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0 Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0 Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0 Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0 V V8 1 0.00000000 0.00000000 0.00000000 1.0 V V9 1 0.00000000 0.50000000 0.50000000 1.0 V V10 1 0.50000000 0.00000000 0.50000000 1.0 V V11 1 0.50000000 0.50000000 0.00000000 1.0 F F12 1 0.00000000 0.21676200 0.00000000 1.0 F F13 1 0.00000000 0.78323800 0.00000000 1.0 F F14 1 0.00000000 0.50000000 0.71676200 1.0 F F15 1 0.00000000 0.50000000 0.28323800 1.0 F F16 1 0.71676200 0.50000000 0.00000000 1.0 F F17 1 0.78323800 0.00000000 0.00000000 1.0 F F18 1 0.00000000 0.71676200 0.50000000 1.0 F F19 1 0.00000000 0.28323800 0.50000000 1.0 F F20 1 0.00000000 0.00000000 0.21676200 1.0 F F21 1 0.00000000 0.00000000 0.78323800 1.0 F F22 1 0.71676200 0.00000000 0.50000000 1.0 F F23 1 0.78323800 0.50000000 0.50000000 1.0 F F24 1 0.50000000 0.21676200 0.50000000 1.0 F F25 1 0.50000000 0.78323800 0.50000000 1.0 F F26 1 0.50000000 0.50000000 0.21676200 1.0 F F27 1 0.50000000 0.50000000 0.78323800 1.0 F F28 1 0.21676200 0.50000000 0.50000000 1.0 F F29 1 0.28323800 0.00000000 0.50000000 1.0 F F30 1 0.50000000 0.71676200 0.00000000 1.0 F F31 1 0.50000000 0.28323800 0.00000000 1.0 F F32 1 0.50000000 0.00000000 0.71676200 1.0 F F33 1 0.50000000 0.00000000 0.28323800 1.0 F F34 1 0.21676200 0.00000000 0.00000000 1.0 F F35 1 0.28323800 0.50000000 0.00000000 1.0
760
8,650
mp-1206116
-0.505441
0
YFe2SiC
0
['C', 'Fe', 'Si', 'Y']
# generated using pymatgen data_YFe2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53863903 _cell_length_b 5.53863903 _cell_length_c 6.74288600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.39426214 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe2SiC _chemical_formula_sum 'Y2 Fe4 Si2 C2' _cell_volume 131.86602435 _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 1 0.54934400 0.45065600 0.25000000 1 Y Y1 1 0.45065600 0.54934400 0.75000000 1 Fe Fe2 1 0.83445300 0.16554700 0.06272500 1 Fe Fe3 1 0.16554700 0.83445300 0.93727500 1 Fe Fe4 1 0.16554700 0.83445300 0.56272500 1 Fe Fe5 1 0.83445300 0.16554700 0.43727500 1 Si Si6 1 0.26903600 0.73096400 0.25000000 1 Si Si7 1 0.73096400 0.26903600 0.75000000 1 C C8 1 0.00000000 0.00000000 0.00000000 1 C C9 1 0.00000000 0.00000000 0.50000000 1
63
63
# generated using pymatgen data_YFe2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75281600 _cell_length_b 10.42221000 _cell_length_c 6.74288600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe2SiC _chemical_formula_sum 'Y4 Fe8 Si4 C4' _cell_volume 263.73204873 _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 1 0.00000000 0.45065600 0.75000000 1.0 Y Y1 1 0.50000000 0.04934400 0.25000000 1.0 Y Y2 1 0.50000000 0.95065600 0.75000000 1.0 Y Y3 1 0.00000000 0.54934400 0.25000000 1.0 Fe Fe4 1 0.00000000 0.16554700 0.56272500 1.0 Fe Fe5 1 0.50000000 0.33445300 0.43727500 1.0 Fe Fe6 1 0.50000000 0.33445300 0.06272500 1.0 Fe Fe7 1 0.00000000 0.16554700 0.93727500 1.0 Fe Fe8 1 0.50000000 0.66554700 0.56272500 1.0 Fe Fe9 1 0.00000000 0.83445300 0.43727500 1.0 Fe Fe10 1 0.00000000 0.83445300 0.06272500 1.0 Fe Fe11 1 0.50000000 0.66554700 0.93727500 1.0 Si Si12 1 0.50000000 0.23096400 0.75000000 1.0 Si Si13 1 0.00000000 0.26903600 0.25000000 1.0 Si Si14 1 0.00000000 0.73096400 0.75000000 1.0 Si Si15 1 0.50000000 0.76903600 0.25000000 1.0 C C16 1 0.00000000 0.00000000 0.50000000 1.0 C C17 1 0.00000000 0.00000000 0.00000000 1.0 C C18 1 0.50000000 0.50000000 0.50000000 1.0 C C19 1 0.50000000 0.50000000 0.00000000 1.0
761
16,344
mp-5394
-3.4207
1.4881
LaSF
0
['La', 'S', 'F']
# generated using pymatgen data_LaSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05265000 _cell_length_b 4.05265000 _cell_length_c 7.02270100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSF _chemical_formula_sum 'La2 S2 F2' _cell_volume 115.34064475 _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 1 0.00000000 0.50000000 0.76824100 1 La La1 1 0.50000000 0.00000000 0.23175900 1 S S2 1 0.50000000 0.00000000 0.64911800 1 S S3 1 0.00000000 0.50000000 0.35088200 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1
129
129
# generated using pymatgen data_LaSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05265000 _cell_length_b 4.05265000 _cell_length_c 7.02270100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSF _chemical_formula_sum 'La2 S2 F2' _cell_volume 115.34064475 _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 1 0.00000000 0.50000000 0.76824100 1.0 La La1 1 0.50000000 0.00000000 0.23175900 1.0 S S2 1 0.50000000 0.00000000 0.64911800 1.0 S S3 1 0.00000000 0.50000000 0.35088200 1.0 F F4 1 0.50000000 0.50000000 0.00000000 1.0 F F5 1 0.00000000 0.00000000 0.00000000 1.0
762
41,814
mp-2630
0.027774
1.7674
SrC2
0.061643
['Sr', 'C']
# generated using pymatgen data_SrC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48756728 _cell_length_b 4.48756728 _cell_length_c 4.48756728 _cell_angle_alpha 125.21051219 _cell_angle_beta 125.21051219 _cell_angle_gamma 81.18964356 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrC2 _chemical_formula_sum 'Sr1 C2' _cell_volume 58.11157178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 C C1 1 0.40733900 0.40733900 0.00000000 1 C C2 1 0.59266100 0.59266100 0.00000000 1
139
139
# generated using pymatgen data_SrC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12962400 _cell_length_b 4.12962400 _cell_length_c 6.81509000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrC2 _chemical_formula_sum 'Sr2 C4' _cell_volume 116.22314335 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0 C C2 1 0.00000000 0.00000000 0.59266100 1.0 C C3 1 0.50000000 0.50000000 0.90733900 1.0 C C4 1 0.50000000 0.50000000 0.09266100 1.0 C C5 1 0.00000000 0.00000000 0.40733900 1.0
763
43,151
mp-1213089
-2.684556
4.8426
CsSb4F13
0.070874
['Cs', 'F', 'Sb']
# generated using pymatgen data_CsSb4F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93045594 _cell_length_b 7.93045594 _cell_length_c 7.93045594 _cell_angle_alpha 101.25314016 _cell_angle_beta 101.25314016 _cell_angle_gamma 127.56867079 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSb4F13 _chemical_formula_sum 'Cs1 Sb4 F13' _cell_volume 354.66660399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.00000000 1 Sb Sb1 1 0.27276900 0.00294400 0.27571200 1 Sb Sb2 1 0.72723100 0.99705600 0.72428800 1 Sb Sb3 1 0.99705600 0.27276900 0.26982500 1 Sb Sb4 1 0.00294400 0.72723100 0.73017500 1 F F5 1 0.11534800 0.43078700 0.54613600 1 F F6 1 0.88465200 0.56921300 0.45386400 1 F F7 1 0.56921300 0.11534800 0.68456100 1 F F8 1 0.43078700 0.88465200 0.31543900 1 F F9 1 0.00000000 0.00000000 0.00000000 1 F F10 1 0.31824500 0.41617600 0.31725600 1 F F11 1 0.68175500 0.58382400 0.68274400 1 F F12 1 0.09892000 0.00098900 0.68274400 1 F F13 1 0.00098900 0.31824500 0.90206900 1 F F14 1 0.90108000 0.99901100 0.31725600 1 F F15 1 0.99901100 0.68175500 0.09793100 1 F F16 1 0.41617600 0.09892000 0.09793100 1 F F17 1 0.58382400 0.90108000 0.90206900 1
87
87
# generated using pymatgen data_CsSb4F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.06171999 _cell_length_b 10.06171999 _cell_length_c 7.00657600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSb4F13 _chemical_formula_sum 'Cs2 Sb8 F26' _cell_volume 709.33320674 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0 Cs Cs1 1 0.50000000 0.50000000 0.00000000 1.0 Sb Sb2 1 0.00294350 0.27276850 0.00000000 1.0 Sb Sb3 1 0.99705650 0.72723150 0.00000000 1.0 Sb Sb4 1 0.77276850 0.49705650 0.50000000 1.0 Sb Sb5 1 0.22723150 0.50294350 0.50000000 1.0 Sb Sb6 1 0.50294350 0.77276850 0.50000000 1.0 Sb Sb7 1 0.49705650 0.22723150 0.50000000 1.0 Sb Sb8 1 0.27276850 0.99705650 0.00000000 1.0 Sb Sb9 1 0.72723150 0.00294350 0.00000000 1.0 F F10 1 0.93078750 0.61534850 0.50000000 1.0 F F11 1 0.06921250 0.38465150 0.50000000 1.0 F F12 1 0.11534850 0.56921250 0.00000000 1.0 F F13 1 0.88465150 0.43078750 0.00000000 1.0 F F14 1 0.00000000 0.00000000 0.00000000 1.0 F F15 1 0.70759350 0.60966250 0.29141750 1.0 F F16 1 0.29240650 0.39033750 0.70858250 1.0 F F17 1 0.29240650 0.39033750 0.29141750 1.0 F F18 1 0.10966250 0.79240650 0.79141750 1.0 F F19 1 0.70759350 0.60966250 0.70858250 1.0 F F20 1 0.89033750 0.20759350 0.20858250 1.0 F F21 1 0.89033750 0.20759350 0.79141750 1.0 F F22 1 0.10966250 0.79240650 0.20858250 1.0 F F23 1 0.43078750 0.11534850 0.00000000 1.0 F F24 1 0.56921250 0.88465150 0.00000000 1.0 F F25 1 0.61534850 0.06921250 0.50000000 1.0 F F26 1 0.38465150 0.93078750 0.50000000 1.0 F F27 1 0.50000000 0.50000000 0.50000000 1.0 F F28 1 0.20759350 0.10966250 0.79141750 1.0 F F29 1 0.79240650 0.89033750 0.20858250 1.0 F F30 1 0.79240650 0.89033750 0.79141750 1.0 F F31 1 0.60966250 0.29240650 0.29141750 1.0 F F32 1 0.20759350 0.10966250 0.20858250 1.0 F F33 1 0.39033750 0.70759350 0.70858250 1.0 F F34 1 0.39033750 0.70759350 0.29141750 1.0 F F35 1 0.60966250 0.29240650 0.70858250 1.0
764
8,607
mp-11185
-0.870735
0
Sm3Sb4Pt7
0
['Pt', 'Sb', 'Sm']
# generated using pymatgen data_Sm3Sb4Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61516620 _cell_length_b 8.61516620 _cell_length_c 10.55650015 _cell_angle_alpha 52.43217909 _cell_angle_beta 52.43217909 _cell_angle_gamma 28.93457611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4Pt7 _chemical_formula_sum 'Sm3 Sb4 Pt7' _cell_volume 294.48861728 _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 0.50000000 0.50000000 0.00000000 1 Sm Sm1 1 0.82828900 0.82828900 0.68528500 1 Sm Sm2 1 0.17171100 0.17171100 0.31471500 1 Sb Sb3 1 0.64051700 0.64051700 0.59063700 1 Sb Sb4 1 0.17139000 0.17139000 0.97526300 1 Sb Sb5 1 0.82861000 0.82861000 0.02473700 1 Sb Sb6 1 0.35948300 0.35948300 0.40936300 1 Pt Pt7 1 0.83083600 0.83083600 0.26905300 1 Pt Pt8 1 0.62278000 0.62278000 0.15584000 1 Pt Pt9 1 0.50000000 0.50000000 0.50000000 1 Pt Pt10 1 0.16916400 0.16916400 0.73094700 1 Pt Pt11 1 0.98307800 0.98307800 0.32733900 1 Pt Pt12 1 0.01692200 0.01692200 0.67266100 1 Pt Pt13 1 0.37722000 0.37722000 0.84416000 1
12
12
# generated using pymatgen data_Sm3Sb4Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.68396601 _cell_length_b 4.30460600 _cell_length_c 10.55650015 _cell_angle_alpha 90.00000000 _cell_angle_beta 129.02552528 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4Pt7 _chemical_formula_sum 'Sm6 Sb8 Pt14' _cell_volume 588.97723520 _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 1 0.00000000 0.50000000 0.00000000 1.0 Sm Sm1 1 0.17171100 0.00000000 0.68528500 1.0 Sm Sm2 1 0.82828900 0.00000000 0.31471500 1.0 Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0 Sm Sm4 1 0.67171100 0.50000000 0.68528500 1.0 Sm Sm5 1 0.32828900 0.50000000 0.31471500 1.0 Sb Sb6 1 0.85948300 0.50000000 0.59063700 1.0 Sb Sb7 1 0.32861000 0.50000000 0.97526300 1.0 Sb Sb8 1 0.67139000 0.50000000 0.02473700 1.0 Sb Sb9 1 0.14051700 0.50000000 0.40936300 1.0 Sb Sb10 1 0.35948300 0.00000000 0.59063700 1.0 Sb Sb11 1 0.82861000 0.00000000 0.97526300 1.0 Sb Sb12 1 0.17139000 0.00000000 0.02473700 1.0 Sb Sb13 1 0.64051700 0.00000000 0.40936300 1.0 Pt Pt14 1 0.66916400 0.50000000 0.26905300 1.0 Pt Pt15 1 0.87722000 0.50000000 0.15584000 1.0 Pt Pt16 1 0.00000000 0.50000000 0.50000000 1.0 Pt Pt17 1 0.33083600 0.50000000 0.73094700 1.0 Pt Pt18 1 0.01692200 0.00000000 0.32733900 1.0 Pt Pt19 1 0.98307800 0.00000000 0.67266100 1.0 Pt Pt20 1 0.12278000 0.50000000 0.84416000 1.0 Pt Pt21 1 0.16916400 0.00000000 0.26905300 1.0 Pt Pt22 1 0.37722000 0.00000000 0.15584000 1.0 Pt Pt23 1 0.50000000 0.00000000 0.50000000 1.0 Pt Pt24 1 0.83083600 0.00000000 0.73094700 1.0 Pt Pt25 1 0.51692200 0.50000000 0.32733900 1.0 Pt Pt26 1 0.48307800 0.50000000 0.67266100 1.0 Pt Pt27 1 0.62278000 0.00000000 0.84416000 1.0
765
30,042
mp-1103281
-0.38429
1.7027
NClO
0.019134
['Cl', 'N', 'O']
# generated using pymatgen data_NClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10088300 _cell_length_b 6.33895100 _cell_length_c 7.64781194 _cell_angle_alpha 57.50740236 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NClO _chemical_formula_sum 'N4 Cl4 O4' _cell_volume 249.46649375 _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 N N0 1 0.15754200 0.76658300 0.64619100 1 N N1 1 0.65754200 0.23341700 0.85380900 1 N N2 1 0.84245800 0.23341700 0.35380900 1 N N3 1 0.34245800 0.76658300 0.14619100 1 Cl Cl4 1 0.62920400 0.81723300 0.91698300 1 Cl Cl5 1 0.12920400 0.18276700 0.58301700 1 Cl Cl6 1 0.37079600 0.18276700 0.08301700 1 Cl Cl7 1 0.87079600 0.81723300 0.41698300 1 O O8 1 0.32280500 0.73216000 0.59666700 1 O O9 1 0.82280500 0.26784000 0.90333300 1 O O10 1 0.67719500 0.26784000 0.40333300 1 O O11 1 0.17719500 0.73216000 0.09666700 1
14
14
# generated using pymatgen data_NClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33895100 _cell_length_b 6.10088300 _cell_length_c 7.64781194 _cell_angle_alpha 90.00000000 _cell_angle_beta 122.49259764 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NClO _chemical_formula_sum 'N4 Cl4 O4' _cell_volume 249.46649382 _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 N N0 1 0.76658300 0.84245800 0.35380900 1.0 N N1 1 0.23341700 0.34245800 0.14619100 1.0 N N2 1 0.23341700 0.15754200 0.64619100 1.0 N N3 1 0.76658300 0.65754200 0.85380900 1.0 Cl Cl4 1 0.81723300 0.37079600 0.08301700 1.0 Cl Cl5 1 0.18276700 0.87079600 0.41698300 1.0 Cl Cl6 1 0.18276700 0.62920400 0.91698300 1.0 Cl Cl7 1 0.81723300 0.12920400 0.58301700 1.0 O O8 1 0.73216000 0.67719500 0.40333300 1.0 O O9 1 0.26784000 0.17719500 0.09666700 1.0 O O10 1 0.26784000 0.32280500 0.59666700 1.0 O O11 1 0.73216000 0.82280500 0.90333300 1.0
766
40,875
mp-752843
-2.528767
0
Li2CuF4
0.057318
['Li', 'Cu', 'F']
# generated using pymatgen data_Li2CuF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04966430 _cell_length_b 5.04966430 _cell_length_c 3.12649500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.10462447 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuF4 _chemical_formula_sum 'Li2 Cu1 F4' _cell_volume 76.19663991 _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 0.50000000 0.00000000 0.50000000 1 Li Li1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 F F3 1 0.76354300 0.23645700 0.00000000 1 F F4 1 0.23069400 0.23069400 0.50000000 1 F F5 1 0.76930600 0.76930600 0.50000000 1 F F6 1 0.23645700 0.76354300 0.00000000 1
65
65
# generated using pymatgen data_Li2CuF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99989600 _cell_length_b 8.12389600 _cell_length_c 3.12649500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuF4 _chemical_formula_sum 'Li4 Cu2 F8' _cell_volume 152.39327973 _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 1 0.25000000 0.75000000 0.50000000 1.0 Li Li1 1 0.25000000 0.25000000 0.50000000 1.0 Li Li2 1 0.75000000 0.25000000 0.50000000 1.0 Li Li3 1 0.75000000 0.75000000 0.50000000 1.0 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0 F F6 1 0.50000000 0.73645700 0.00000000 1.0 F F7 1 0.23069400 0.00000000 0.50000000 1.0 F F8 1 0.76930600 0.00000000 0.50000000 1.0 F F9 1 0.50000000 0.26354300 0.00000000 1.0 F F10 1 0.00000000 0.23645700 0.00000000 1.0 F F11 1 0.73069400 0.50000000 0.50000000 1.0 F F12 1 0.26930600 0.50000000 0.50000000 1.0 F F13 1 0.00000000 0.76354300 0.00000000 1.0
767
4,132
mp-1189967
-0.075751
0
Pr3Os
0
['Os', 'Pr']
# generated using pymatgen data_Pr3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59266100 _cell_length_b 7.53477100 _cell_length_c 9.76169500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Os _chemical_formula_sum 'Pr12 Os4' _cell_volume 484.90430109 _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 1 0.32635800 0.67397000 0.06684900 1 Pr Pr1 1 0.17364200 0.17397000 0.43315100 1 Pr Pr2 1 0.67364200 0.32603000 0.56684900 1 Pr Pr3 1 0.82635800 0.82603000 0.93315100 1 Pr Pr4 1 0.67364200 0.32603000 0.93315100 1 Pr Pr5 1 0.82635800 0.82603000 0.56684900 1 Pr Pr6 1 0.32635800 0.67397000 0.43315100 1 Pr Pr7 1 0.17364200 0.17397000 0.06684900 1 Pr Pr8 1 0.85846400 0.54098100 0.25000000 1 Pr Pr9 1 0.64153600 0.04098100 0.25000000 1 Pr Pr10 1 0.14153600 0.45901900 0.75000000 1 Pr Pr11 1 0.35846400 0.95901900 0.75000000 1 Os Os12 1 0.05077000 0.88590100 0.25000000 1 Os Os13 1 0.44923000 0.38590100 0.25000000 1 Os Os14 1 0.94923000 0.11409900 0.75000000 1 Os Os15 1 0.55077000 0.61409900 0.75000000 1
62
62
# generated using pymatgen data_Pr3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59266100 _cell_length_b 7.53477100 _cell_length_c 9.76169500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Os _chemical_formula_sum 'Pr12 Os4' _cell_volume 484.90430109 _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 1 0.32635800 0.67397000 0.06684900 1.0 Pr Pr1 1 0.17364200 0.17397000 0.43315100 1.0 Pr Pr2 1 0.67364200 0.32603000 0.56684900 1.0 Pr Pr3 1 0.82635800 0.82603000 0.93315100 1.0 Pr Pr4 1 0.67364200 0.32603000 0.93315100 1.0 Pr Pr5 1 0.82635800 0.82603000 0.56684900 1.0 Pr Pr6 1 0.32635800 0.67397000 0.43315100 1.0 Pr Pr7 1 0.17364200 0.17397000 0.06684900 1.0 Pr Pr8 1 0.85846400 0.54098100 0.25000000 1.0 Pr Pr9 1 0.64153600 0.04098100 0.25000000 1.0 Pr Pr10 1 0.14153600 0.45901900 0.75000000 1.0 Pr Pr11 1 0.35846400 0.95901900 0.75000000 1.0 Os Os12 1 0.05077000 0.88590100 0.25000000 1.0 Os Os13 1 0.44923000 0.38590100 0.25000000 1.0 Os Os14 1 0.94923000 0.11409900 0.75000000 1.0 Os Os15 1 0.55077000 0.61409900 0.75000000 1.0
768
23,724
mp-1224000
-0.491128
0.9116
InGaCuAgTe4
0.005341
['Ag', 'Cu', 'Ga', 'In', 'Te']
# generated using pymatgen data_InGaCuAgTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35710300 _cell_length_b 6.35710300 _cell_length_c 7.68317388 _cell_angle_alpha 65.56233596 _cell_angle_beta 65.56233596 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaCuAgTe4 _chemical_formula_sum 'In1 Ga1 Cu1 Ag1 Te4' _cell_volume 251.80999914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50000000 0.00000000 1 Ga Ga1 1 0.25000000 0.75000000 0.50000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.75000000 0.25000000 0.50000000 1 Te Te4 1 0.34902800 0.88350600 0.75040800 1 Te Te5 1 0.90056400 0.36608700 0.75040800 1 Te Te6 1 0.11649400 0.09943600 0.24959200 1 Te Te7 1 0.63391300 0.65097200 0.24959200 1
82
82
# generated using pymatgen data_InGaCuAgTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35710300 _cell_length_b 6.35710300 _cell_length_c 12.46190599 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaCuAgTe4 _chemical_formula_sum 'In2 Ga2 Cu2 Ag2 Te8' _cell_volume 503.61999808 _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 In In0 1 0.50000000 0.50000000 0.00000000 1.0 In In1 1 0.00000000 0.00000000 0.50000000 1.0 Ga Ga2 1 0.00000000 0.50000000 0.25000000 1.0 Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0 Ag Ag6 1 0.50000000 0.00000000 0.25000000 1.0 Ag Ag7 1 0.00000000 0.50000000 0.75000000 1.0 Te Te8 1 0.74129000 0.72423200 0.37520400 1.0 Te Te9 1 0.25871000 0.27576800 0.37520400 1.0 Te Te10 1 0.77576800 0.24129000 0.12479600 1.0 Te Te11 1 0.22423200 0.75871000 0.12479600 1.0 Te Te12 1 0.24129000 0.22423200 0.87520400 1.0 Te Te13 1 0.75871000 0.77576800 0.87520400 1.0 Te Te14 1 0.27576800 0.74129000 0.62479600 1.0 Te Te15 1 0.72423200 0.25871000 0.62479600 1.0
769
40,622
mp-1183989
-0.098435
0
CsPb3
0.057197
['Cs', 'Pb']
# generated using pymatgen data_CsPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27542364 _cell_length_b 8.27542364 _cell_length_c 5.75883100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999715 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPb3 _chemical_formula_sum 'Cs2 Pb6' _cell_volume 341.54304789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.75000000 1 Cs Cs1 1 0.66666700 0.33333300 0.25000000 1 Pb Pb2 1 0.12945800 0.25891500 0.25000000 1 Pb Pb3 1 0.74108500 0.87054200 0.25000000 1 Pb Pb4 1 0.12945800 0.87054200 0.25000000 1 Pb Pb5 1 0.87054200 0.74108500 0.75000000 1 Pb Pb6 1 0.25891500 0.12945800 0.75000000 1 Pb Pb7 1 0.87054200 0.12945800 0.75000000 1
194
194
# generated using pymatgen data_CsPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27542364 _cell_length_b 8.27542364 _cell_length_c 5.75883100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPb3 _chemical_formula_sum 'Cs2 Pb6' _cell_volume 341.54303776 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333333 0.66666667 0.75000000 1.0 Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0 Pb Pb2 1 0.12945750 0.25891500 0.25000000 1.0 Pb Pb3 1 0.74108500 0.87054250 0.25000000 1.0 Pb Pb4 1 0.12945750 0.87054250 0.25000000 1.0 Pb Pb5 1 0.87054250 0.74108500 0.75000000 1.0 Pb Pb6 1 0.25891500 0.12945750 0.75000000 1.0 Pb Pb7 1 0.87054250 0.12945750 0.75000000 1.0
770
585
mp-20758
-2.135996
2.7793
Cr2CoO4
0
['Co', 'Cr', 'O']
# generated using pymatgen data_Cr2CoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98829558 _cell_length_b 5.98830300 _cell_length_c 5.98829097 _cell_angle_alpha 89.99998491 _cell_angle_beta 119.99997543 _cell_angle_gamma 59.99995031 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoO4 _chemical_formula_sum 'Cr4 Co2 O8' _cell_volume 151.84296336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.49999800 0.50000000 1 Cr Cr1 1 0.50000300 0.49999700 0.00000100 1 Cr Cr2 1 0.99999700 0.00000300 0.49999500 1 Cr Cr3 1 0.99999900 0.50000100 0.49999900 1 Co Co4 1 0.25000000 0.12500000 0.12500100 1 Co Co5 1 0.75000000 0.87500000 0.87500000 1 O O6 1 0.47711500 0.73855700 0.73855900 1 O O7 1 0.52288400 0.71567200 0.26144300 1 O O8 1 0.97711500 0.26144300 0.26144300 1 O O9 1 0.97711600 0.26144200 0.71567300 1 O O10 1 0.02288500 0.73855700 0.73855800 1 O O11 1 0.02288500 0.73855800 0.28432800 1 O O12 1 0.52288400 0.26144300 0.26144300 1 O O13 1 0.47711600 0.28432800 0.73855800 1
227
227
# generated using pymatgen data_Cr2CoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46872871 _cell_length_b 8.46872871 _cell_length_c 8.46872871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoO4 _chemical_formula_sum 'Cr16 Co8 O32' _cell_volume 607.37185270 _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 Cr Cr0 1 0.37500000 0.37500000 0.12500000 1.0 Cr Cr1 1 0.37500000 0.12500000 0.37500000 1.0 Cr Cr2 1 0.62500000 0.87500000 0.37500000 1.0 Cr Cr3 1 0.12500000 0.12500000 0.12500000 1.0 Cr Cr4 1 0.37500000 0.87500000 0.62500000 1.0 Cr Cr5 1 0.37500000 0.62500000 0.87500000 1.0 Cr Cr6 1 0.62500000 0.37500000 0.87500000 1.0 Cr Cr7 1 0.12500000 0.62500000 0.62500000 1.0 Cr Cr8 1 0.87500000 0.37500000 0.62500000 1.0 Cr Cr9 1 0.87500000 0.12500000 0.87500000 1.0 Cr Cr10 1 0.12500000 0.87500000 0.87500000 1.0 Cr Cr11 1 0.62500000 0.12500000 0.62500000 1.0 Cr Cr12 1 0.87500000 0.87500000 0.12500000 1.0 Cr Cr13 1 0.87500000 0.62500000 0.37500000 1.0 Cr Cr14 1 0.12500000 0.37500000 0.37500000 1.0 Cr Cr15 1 0.62500000 0.62500000 0.12500000 1.0 Co Co16 1 0.25000000 0.75000000 0.25000000 1.0 Co Co17 1 0.00000000 0.50000000 0.00000000 1.0 Co Co18 1 0.25000000 0.25000000 0.75000000 1.0 Co Co19 1 0.00000000 0.00000000 0.50000000 1.0 Co Co20 1 0.75000000 0.75000000 0.75000000 1.0 Co Co21 1 0.50000000 0.50000000 0.50000000 1.0 Co Co22 1 0.75000000 0.25000000 0.25000000 1.0 Co Co23 1 0.50000000 0.00000000 0.00000000 1.0 O O24 1 0.86355733 0.36355733 0.86355733 1.0 O O25 1 0.88644267 0.11355733 0.11355733 1.0 O O26 1 0.11355733 0.11355733 0.88644267 1.0 O O27 1 0.11355733 0.88644267 0.11355733 1.0 O O28 1 0.13644267 0.13644267 0.36355733 1.0 O O29 1 0.13644267 0.36355733 0.13644267 1.0 O O30 1 0.38644267 0.88644267 0.38644267 1.0 O O31 1 0.36355733 0.13644267 0.13644267 1.0 O O32 1 0.86355733 0.86355733 0.36355733 1.0 O O33 1 0.88644267 0.61355733 0.61355733 1.0 O O34 1 0.11355733 0.61355733 0.38644267 1.0 O O35 1 0.11355733 0.38644267 0.61355733 1.0 O O36 1 0.13644267 0.63644267 0.86355733 1.0 O O37 1 0.13644267 0.86355733 0.63644267 1.0 O O38 1 0.38644267 0.38644267 0.88644267 1.0 O O39 1 0.36355733 0.63644267 0.63644267 1.0 O O40 1 0.36355733 0.36355733 0.36355733 1.0 O O41 1 0.38644267 0.11355733 0.61355733 1.0 O O42 1 0.61355733 0.11355733 0.38644267 1.0 O O43 1 0.61355733 0.88644267 0.61355733 1.0 O O44 1 0.63644267 0.13644267 0.86355733 1.0 O O45 1 0.63644267 0.36355733 0.63644267 1.0 O O46 1 0.88644267 0.88644267 0.88644267 1.0 O O47 1 0.86355733 0.13644267 0.63644267 1.0 O O48 1 0.36355733 0.86355733 0.86355733 1.0 O O49 1 0.38644267 0.61355733 0.11355733 1.0 O O50 1 0.61355733 0.61355733 0.88644267 1.0 O O51 1 0.61355733 0.38644267 0.11355733 1.0 O O52 1 0.63644267 0.63644267 0.36355733 1.0 O O53 1 0.63644267 0.86355733 0.13644267 1.0 O O54 1 0.88644267 0.38644267 0.38644267 1.0 O O55 1 0.86355733 0.63644267 0.13644267 1.0
771
4,054
mp-1095666
-0.284104
0
TbOs2
0
['Os', 'Tb']
# generated using pymatgen data_TbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33938024 _cell_length_b 5.33938024 _cell_length_c 8.85238300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000300 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbOs2 _chemical_formula_sum 'Tb4 Os8' _cell_volume 218.56092208 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.33333300 0.66666700 0.43463600 1 Tb Tb1 1 0.66666700 0.33333300 0.56536400 1 Tb Tb2 1 0.66666700 0.33333300 0.93463600 1 Tb Tb3 1 0.33333300 0.66666700 0.06536400 1 Os Os4 1 0.00000000 0.00000000 0.50000000 1 Os Os5 1 0.00000000 0.00000000 0.00000000 1 Os Os6 1 0.82744800 0.17255200 0.25000000 1 Os Os7 1 0.82744800 0.65489700 0.25000000 1 Os Os8 1 0.34510300 0.17255200 0.25000000 1 Os Os9 1 0.17255200 0.82744800 0.75000000 1 Os Os10 1 0.17255200 0.34510300 0.75000000 1 Os Os11 1 0.65489700 0.82744800 0.75000000 1
194
194
# generated using pymatgen data_TbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33938024 _cell_length_b 5.33938024 _cell_length_c 8.85238300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbOs2 _chemical_formula_sum 'Tb4 Os8' _cell_volume 218.56092852 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.33333333 0.66666667 0.43463600 1.0 Tb Tb1 1 0.66666667 0.33333333 0.56536400 1.0 Tb Tb2 1 0.66666667 0.33333333 0.93463600 1.0 Tb Tb3 1 0.33333333 0.66666667 0.06536400 1.0 Os Os4 1 0.00000000 0.00000000 0.50000000 1.0 Os Os5 1 0.00000000 0.00000000 0.00000000 1.0 Os Os6 1 0.82744800 0.17255200 0.25000000 1.0 Os Os7 1 0.82744800 0.65489600 0.25000000 1.0 Os Os8 1 0.34510400 0.17255200 0.25000000 1.0 Os Os9 1 0.17255200 0.82744800 0.75000000 1.0 Os Os10 1 0.17255200 0.34510400 0.75000000 1.0 Os Os11 1 0.65489600 0.82744800 0.75000000 1.0
772
5,914
mp-760513
-3.892252
1.7901
La2UO6
0
['La', 'O', 'U']
# generated using pymatgen data_La2UO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70511216 _cell_length_b 6.70511216 _cell_length_c 6.70511216 _cell_angle_alpha 145.50365989 _cell_angle_beta 130.65440744 _cell_angle_gamma 61.59784547 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2UO6 _chemical_formula_sum 'La2 U1 O6' _cell_volume 128.19950923 _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 0.66361500 0.66361500 0.00000000 1 La La1 1 0.33638500 0.33638500 0.00000000 1 U U2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.91629200 0.14906600 0.76722700 1 O O4 1 0.77840000 0.50000000 0.27840000 1 O O5 1 0.38183900 0.14906600 0.23277300 1 O O6 1 0.61816100 0.85093400 0.76722700 1 O O7 1 0.22160000 0.50000000 0.72160000 1 O O8 1 0.08370800 0.85093400 0.23277300 1
71
71
# generated using pymatgen data_La2UO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97628000 _cell_length_b 5.59790600 _cell_length_c 11.51897400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2UO6 _chemical_formula_sum 'La4 U2 O12' _cell_volume 256.39901860 _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 1 0.00000000 0.00000000 0.33638500 1.0 La La1 1 0.50000000 0.50000000 0.16361500 1.0 La La2 1 0.50000000 0.50000000 0.83638500 1.0 La La3 1 0.00000000 0.00000000 0.66361500 1.0 U U4 1 0.00000000 0.00000000 0.00000000 1.0 U U5 1 0.50000000 0.50000000 0.50000000 1.0 O O6 1 0.50000000 0.26722650 0.35093450 1.0 O O7 1 0.50000000 0.77840000 0.00000000 1.0 O O8 1 0.50000000 0.73277350 0.35093450 1.0 O O9 1 0.00000000 0.76722650 0.14906550 1.0 O O10 1 0.50000000 0.22160000 0.00000000 1.0 O O11 1 0.00000000 0.23277350 0.14906550 1.0 O O12 1 0.00000000 0.76722650 0.85093450 1.0 O O13 1 0.00000000 0.27840000 0.50000000 1.0 O O14 1 0.00000000 0.23277350 0.85093450 1.0 O O15 1 0.50000000 0.26722650 0.64906550 1.0 O O16 1 0.00000000 0.72160000 0.50000000 1.0 O O17 1 0.50000000 0.73277350 0.64906550 1.0
773
18,084
mp-1112527
-1.83984
1.9339
Cs2NaTlCl6
0
['Cl', 'Cs', 'Na', 'Tl']
# generated using pymatgen data_Cs2NaTlCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69356361 _cell_length_b 7.69356361 _cell_length_c 7.69356361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaTlCl6 _chemical_formula_sum 'Cs2 Na1 Tl1 Cl6' _cell_volume 322.00873199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 0.75828700 0.24171300 0.24171300 1 Cl Cl5 1 0.24171300 0.24171300 0.75828700 1 Cl Cl6 1 0.24171300 0.75828700 0.75828700 1 Cl Cl7 1 0.24171300 0.75828700 0.24171300 1 Cl Cl8 1 0.75828700 0.24171300 0.75828700 1 Cl Cl9 1 0.75828700 0.75828700 0.24171300 1
225
225
# generated using pymatgen data_Cs2NaTlCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.88034200 _cell_length_b 10.88034200 _cell_length_c 10.88034200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaTlCl6 _chemical_formula_sum 'Cs8 Na4 Tl4 Cl24' _cell_volume 1288.03492804 _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 1 0.75000000 0.25000000 0.25000000 1.0 Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0 Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0 Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0 Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0 Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0 Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0 Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0 Na Na8 1 0.00000000 0.50000000 0.00000000 1.0 Na Na9 1 0.00000000 0.00000000 0.50000000 1.0 Na Na10 1 0.50000000 0.50000000 0.50000000 1.0 Na Na11 1 0.50000000 0.00000000 0.00000000 1.0 Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0 Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0 Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0 Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0 Cl Cl16 1 0.00000000 0.24171300 0.00000000 1.0 Cl Cl17 1 0.74171300 0.50000000 0.00000000 1.0 Cl Cl18 1 0.00000000 0.75828700 0.00000000 1.0 Cl Cl19 1 0.00000000 0.50000000 0.74171300 1.0 Cl Cl20 1 0.00000000 0.50000000 0.25828700 1.0 Cl Cl21 1 0.75828700 0.00000000 0.00000000 1.0 Cl Cl22 1 0.00000000 0.74171300 0.50000000 1.0 Cl Cl23 1 0.74171300 0.00000000 0.50000000 1.0 Cl Cl24 1 0.00000000 0.25828700 0.50000000 1.0 Cl Cl25 1 0.00000000 0.00000000 0.24171300 1.0 Cl Cl26 1 0.00000000 0.00000000 0.75828700 1.0 Cl Cl27 1 0.75828700 0.50000000 0.50000000 1.0 Cl Cl28 1 0.50000000 0.24171300 0.50000000 1.0 Cl Cl29 1 0.24171300 0.50000000 0.50000000 1.0 Cl Cl30 1 0.50000000 0.75828700 0.50000000 1.0 Cl Cl31 1 0.50000000 0.50000000 0.24171300 1.0 Cl Cl32 1 0.50000000 0.50000000 0.75828700 1.0 Cl Cl33 1 0.25828700 0.00000000 0.50000000 1.0 Cl Cl34 1 0.50000000 0.74171300 0.00000000 1.0 Cl Cl35 1 0.24171300 0.00000000 0.00000000 1.0 Cl Cl36 1 0.50000000 0.25828700 0.00000000 1.0 Cl Cl37 1 0.50000000 0.00000000 0.74171300 1.0 Cl Cl38 1 0.50000000 0.00000000 0.25828700 1.0 Cl Cl39 1 0.25828700 0.50000000 0.00000000 1.0
774
5,799
mp-27814
-0.40681
2.6958
CS14
0
['C', 'S']
# generated using pymatgen data_CS14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96415884 _cell_length_b 7.96415884 _cell_length_c 7.96415870 _cell_angle_alpha 93.43348624 _cell_angle_beta 93.43348624 _cell_angle_gamma 93.43349245 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS14 _chemical_formula_sum 'C1 S14' _cell_volume 502.31501274 _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 C C0 1 0.50000000 0.50000000 0.50000000 1 S S1 1 0.21018800 0.21018800 0.83982900 1 S S2 1 0.21018800 0.83982900 0.21018800 1 S S3 1 0.78981200 0.16017100 0.78981200 1 S S4 1 0.16017100 0.78981200 0.78981200 1 S S5 1 0.78981200 0.78981200 0.16017100 1 S S6 1 0.71019100 0.28980900 0.00000000 1 S S7 1 0.28980900 0.00000000 0.71019100 1 S S8 1 0.00000000 0.71019100 0.28980900 1 S S9 1 0.28980900 0.71019100 0.00000000 1 S S10 1 0.71019100 0.00000000 0.28980900 1 S S11 1 0.00000000 0.28980900 0.71019100 1 S S12 1 0.37975800 0.37975800 0.37975800 1 S S13 1 0.62024200 0.62024200 0.62024200 1 S S14 1 0.83982900 0.21018800 0.21018800 1
166
166
# generated using pymatgen data_CS14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.59538765 _cell_length_b 11.59538765 _cell_length_c 12.94184651 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS14 _chemical_formula_sum 'C3 S42' _cell_volume 1506.94506769 _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 C C0 1 0.00000000 0.00000000 0.50000000 1.0 C C1 1 0.66666667 0.33333333 0.83333333 1.0 C C2 1 0.33333333 0.66666667 0.16666667 1.0 S S3 1 0.79011967 0.58023933 0.42006833 1.0 S S4 1 0.79011967 0.20988033 0.42006833 1.0 S S5 1 0.20988033 0.79011967 0.57993167 1.0 S S6 1 0.58023933 0.79011967 0.57993167 1.0 S S7 1 0.20988033 0.41976067 0.57993167 1.0 S S8 1 0.37685767 0.33333333 0.33333333 1.0 S S9 1 0.95647567 0.62314233 0.33333333 1.0 S S10 1 0.66666667 0.04352433 0.33333333 1.0 S S11 1 0.95647567 0.33333333 0.33333333 1.0 S S12 1 0.37685767 0.04352433 0.33333333 1.0 S S13 1 0.66666667 0.62314233 0.33333333 1.0 S S14 1 0.00000000 0.00000000 0.37975800 1.0 S S15 1 0.00000000 0.00000000 0.62024200 1.0 S S16 1 0.41976067 0.20988033 0.42006833 1.0 S S17 1 0.45678633 0.91357267 0.75340167 1.0 S S18 1 0.45678633 0.54321367 0.75340167 1.0 S S19 1 0.87654700 0.12345300 0.91326500 1.0 S S20 1 0.24690600 0.12345300 0.91326500 1.0 S S21 1 0.87654700 0.75309400 0.91326500 1.0 S S22 1 0.04352433 0.66666667 0.66666667 1.0 S S23 1 0.62314233 0.95647567 0.66666667 1.0 S S24 1 0.33333333 0.37685767 0.66666667 1.0 S S25 1 0.62314233 0.66666667 0.66666667 1.0 S S26 1 0.04352433 0.37685767 0.66666667 1.0 S S27 1 0.33333333 0.95647567 0.66666667 1.0 S S28 1 0.66666667 0.33333333 0.71309133 1.0 S S29 1 0.66666667 0.33333333 0.95357533 1.0 S S30 1 0.08642733 0.54321367 0.75340167 1.0 S S31 1 0.12345300 0.24690600 0.08673500 1.0 S S32 1 0.12345300 0.87654700 0.08673500 1.0 S S33 1 0.54321367 0.45678633 0.24659833 1.0 S S34 1 0.91357267 0.45678633 0.24659833 1.0 S S35 1 0.54321367 0.08642733 0.24659833 1.0 S S36 1 0.71019100 0.00000000 0.00000000 1.0 S S37 1 0.28980900 0.28980900 0.00000000 1.0 S S38 1 0.00000000 0.71019100 0.00000000 1.0 S S39 1 0.28980900 0.00000000 0.00000000 1.0 S S40 1 0.71019100 0.71019100 0.00000000 1.0 S S41 1 0.00000000 0.28980900 0.00000000 1.0 S S42 1 0.33333333 0.66666667 0.04642467 1.0 S S43 1 0.33333333 0.66666667 0.28690867 1.0 S S44 1 0.75309400 0.87654700 0.08673500 1.0
775
21,097
mp-1185836
-0.160212
0
MgAg3
0.001624
['Ag', 'Mg']
# generated using pymatgen data_MgAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17042613 _cell_length_b 5.17042613 _cell_length_c 5.17042613 _cell_angle_alpha 133.18787282 _cell_angle_beta 133.18787282 _cell_angle_gamma 68.35925872 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAg3 _chemical_formula_sum 'Mg1 Ag3' _cell_volume 72.17862911 _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 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.50000000 0.50000000 0.00000000 1 Ag Ag2 1 0.75000000 0.25000000 0.50000000 1 Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
139
139
# generated using pymatgen data_MgAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10785200 _cell_length_b 4.10785200 _cell_length_c 8.55478400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAg3 _chemical_formula_sum 'Mg2 Ag6' _cell_volume 144.35725834 _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 1 0.00000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0 Ag Ag2 1 0.50000000 0.50000000 0.00000000 1.0 Ag Ag3 1 0.50000000 0.00000000 0.75000000 1.0 Ag Ag4 1 0.00000000 0.50000000 0.75000000 1.0 Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0 Ag Ag6 1 0.00000000 0.50000000 0.25000000 1.0 Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
776
9,876
mp-569352
-0.319352
0
NdTl3
0
['Nd', 'Tl']
# generated using pymatgen data_NdTl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84210100 _cell_length_b 4.84210100 _cell_length_c 4.84210100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTl3 _chemical_formula_sum 'Nd1 Tl3' _cell_volume 113.52761966 _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 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 0.50000000 0.50000000 0.00000000 1 Tl Tl2 1 0.50000000 0.00000000 0.50000000 1 Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
221
221
# generated using pymatgen data_NdTl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84210100 _cell_length_b 4.84210100 _cell_length_c 4.84210100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTl3 _chemical_formula_sum 'Nd1 Tl3' _cell_volume 113.52761966 _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 0.00000000 0.00000000 0.00000000 1.0 Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0 Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0 Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
777
24,681
mp-1216803
-0.23629
0
U2Cu3NiGe4
0.007221
['Cu', 'Ge', 'Ni', 'U']
# generated using pymatgen data_U2Cu3NiGe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05362500 _cell_length_b 4.05362500 _cell_length_c 10.26771200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Cu3NiGe4 _chemical_formula_sum 'U2 Cu3 Ni1 Ge4' _cell_volume 168.71776670 _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 U U0 1 0.50000000 0.00000000 0.75231800 1 U U1 1 0.00000000 0.50000000 0.24768200 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.50000000 0.50000000 0.00000000 1 Ge Ge6 1 0.00000000 0.50000000 0.87452200 1 Ge Ge7 1 0.50000000 0.00000000 0.36740200 1 Ge Ge8 1 0.50000000 0.00000000 0.12547800 1 Ge Ge9 1 0.00000000 0.50000000 0.63259800 1
115
115
# generated using pymatgen data_U2Cu3NiGe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05362500 _cell_length_b 4.05362500 _cell_length_c 10.26771200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Cu3NiGe4 _chemical_formula_sum 'U2 Cu3 Ni1 Ge4' _cell_volume 168.71776670 _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 U U0 1 0.50000000 0.00000000 0.75231800 1.0 U U1 1 0.00000000 0.50000000 0.24768200 1.0 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0 Ge Ge6 1 0.00000000 0.50000000 0.87452200 1.0 Ge Ge7 1 0.50000000 0.00000000 0.36740200 1.0 Ge Ge8 1 0.50000000 0.00000000 0.12547800 1.0 Ge Ge9 1 0.00000000 0.50000000 0.63259800 1.0
778
21,695
mp-1217471
-4.183656
2.6289
TbPaO4
0.001828
['O', 'Pa', 'Tb']
# generated using pymatgen data_TbPaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81624200 _cell_length_b 3.81624200 _cell_length_c 5.41575500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbPaO4 _chemical_formula_sum 'Tb1 Pa1 O4' _cell_volume 78.87344735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Pa Pa1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.50000000 0.00000000 0.73876900 1 O O3 1 0.00000000 0.50000000 0.26123100 1 O O4 1 0.50000000 0.00000000 0.26123100 1 O O5 1 0.00000000 0.50000000 0.73876900 1
123
123
# generated using pymatgen data_TbPaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81624200 _cell_length_b 3.81624200 _cell_length_c 5.41575500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbPaO4 _chemical_formula_sum 'Tb1 Pa1 O4' _cell_volume 78.87344735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0 Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0 O O2 1 0.50000000 0.00000000 0.73876900 1.0 O O3 1 0.00000000 0.50000000 0.26123100 1.0 O O4 1 0.50000000 0.00000000 0.26123100 1.0 O O5 1 0.00000000 0.50000000 0.73876900 1.0
779
40,606
mp-1174492
-2.118315
0
Li5Mn3O8
0.056737
['Li', 'Mn', 'O']
# generated using pymatgen data_Li5Mn3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86376912 _cell_length_b 5.86376912 _cell_length_c 5.86376891 _cell_angle_alpha 59.87198566 _cell_angle_beta 59.87198566 _cell_angle_gamma 59.87199196 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn3O8 _chemical_formula_sum 'Li5 Mn3 O8' _cell_volume 142.15176196 _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 0.00000000 0.50000000 0.50000000 1 Li Li1 1 0.50000000 0.50000000 0.00000000 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 0.50000000 0.00000000 0.50000000 1 Li Li4 1 0.50000000 0.50000000 0.50000000 1 Mn Mn5 1 0.50000000 0.00000000 0.00000000 1 Mn Mn6 1 0.00000000 0.00000000 0.50000000 1 Mn Mn7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.77804300 0.25024300 0.25024300 1 O O9 1 0.25024300 0.25024300 0.77804300 1 O O10 1 0.75443300 0.75443300 0.75443300 1 O O11 1 0.25024300 0.77804300 0.25024300 1 O O12 1 0.22195700 0.74975700 0.74975700 1 O O13 1 0.74975700 0.74975700 0.22195700 1 O O14 1 0.24556700 0.24556700 0.24556700 1 O O15 1 0.74975700 0.22195700 0.74975700 1
166
166
# generated using pymatgen data_Li5Mn3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85241967 _cell_length_b 5.85241967 _cell_length_c 14.37712221 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn3O8 _chemical_formula_sum 'Li15 Mn9 O24' _cell_volume 426.45530278 _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 Li Li0 1 0.00000000 0.50000000 0.00000000 1.0 Li Li1 1 0.50000000 0.00000000 0.00000000 1.0 Li Li2 1 0.00000000 0.00000000 0.00000000 1.0 Li Li3 1 0.50000000 0.50000000 0.00000000 1.0 Li Li4 1 0.33333333 0.66666667 0.16666667 1.0 Li Li5 1 0.66666667 0.83333333 0.33333333 1.0 Li Li6 1 0.16666667 0.33333333 0.33333333 1.0 Li Li7 1 0.66666667 0.33333333 0.33333333 1.0 Li Li8 1 0.16666667 0.83333333 0.33333333 1.0 Li Li9 1 1.00000000 1.00000000 0.50000000 1.0 Li Li10 1 0.33333333 0.16666667 0.66666667 1.0 Li Li11 1 0.83333333 0.66666667 0.66666667 1.0 Li Li12 1 0.33333333 0.66666667 0.66666667 1.0 Li Li13 1 0.83333333 0.16666667 0.66666667 1.0 Li Li14 1 0.66666667 0.33333333 0.83333333 1.0 Mn Mn15 1 0.33333333 0.16666667 0.16666667 1.0 Mn Mn16 1 0.83333333 0.66666667 0.16666667 1.0 Mn Mn17 1 0.83333333 0.16666667 0.16666667 1.0 Mn Mn18 1 0.00000000 0.50000000 0.50000000 1.0 Mn Mn19 1 0.50000000 0.00000000 0.50000000 1.0 Mn Mn20 1 0.50000000 0.50000000 0.50000000 1.0 Mn Mn21 1 0.66666667 0.83333333 0.83333333 1.0 Mn Mn22 1 0.16666667 0.33333333 0.83333333 1.0 Mn Mn23 1 0.16666667 0.83333333 0.83333333 1.0 O O24 1 0.68520000 0.84260000 0.09284300 1.0 O O25 1 0.15740000 0.31480000 0.09284300 1.0 O O26 1 0.66666667 0.33333333 0.08776633 1.0 O O27 1 0.15740000 0.84260000 0.09284300 1.0 O O28 1 0.98146667 0.49073333 0.24049033 1.0 O O29 1 0.50926667 0.01853333 0.24049033 1.0 O O30 1 0.00000000 0.00000000 0.24556700 1.0 O O31 1 0.50926667 0.49073333 0.24049033 1.0 O O32 1 0.35186667 0.17593333 0.42617633 1.0 O O33 1 0.82406667 0.64813333 0.42617633 1.0 O O34 1 0.33333333 0.66666667 0.42109967 1.0 O O35 1 0.82406667 0.17593333 0.42617633 1.0 O O36 1 0.64813333 0.82406667 0.57382367 1.0 O O37 1 0.17593333 0.35186667 0.57382367 1.0 O O38 1 0.66666667 0.33333333 0.57890033 1.0 O O39 1 0.17593333 0.82406667 0.57382367 1.0 O O40 1 0.01853333 0.50926667 0.75950967 1.0 O O41 1 0.49073333 0.98146667 0.75950967 1.0 O O42 1 0.00000000 0.00000000 0.75443300 1.0 O O43 1 0.49073333 0.50926667 0.75950967 1.0 O O44 1 0.31480000 0.15740000 0.90715700 1.0 O O45 1 0.84260000 0.68520000 0.90715700 1.0 O O46 1 0.33333333 0.66666667 0.91223367 1.0 O O47 1 0.84260000 0.15740000 0.90715700 1.0
780
5,096
mp-1114663
-2.209569
3.4899
Rb2ScTlCl6
0
['Cl', 'Rb', 'Sc', 'Tl']
# generated using pymatgen data_Rb2ScTlCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86384906 _cell_length_b 7.86384906 _cell_length_c 7.86384906 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ScTlCl6 _chemical_formula_sum 'Rb2 Sc1 Tl1 Cl6' _cell_volume 343.86700807 _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 0.75000000 0.75000000 0.75000000 1 Rb Rb1 1 0.25000000 0.25000000 0.25000000 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 Cl Cl4 1 0.77530600 0.22469400 0.22469400 1 Cl Cl5 1 0.22469400 0.22469400 0.77530600 1 Cl Cl6 1 0.22469400 0.77530600 0.77530600 1 Cl Cl7 1 0.22469400 0.77530600 0.22469400 1 Cl Cl8 1 0.77530600 0.22469400 0.77530600 1 Cl Cl9 1 0.77530600 0.77530600 0.22469400 1
225
225
# generated using pymatgen data_Rb2ScTlCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.12116199 _cell_length_b 11.12116199 _cell_length_c 11.12116199 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ScTlCl6 _chemical_formula_sum 'Rb8 Sc4 Tl4 Cl24' _cell_volume 1375.46802973 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0 Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0 Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0 Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0 Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0 Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0 Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0 Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0 Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0 Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0 Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0 Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0 Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0 Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0 Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0 Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0 Cl Cl16 1 0.00000000 0.22469400 0.00000000 1.0 Cl Cl17 1 0.72469400 0.50000000 0.00000000 1.0 Cl Cl18 1 0.00000000 0.77530600 0.00000000 1.0 Cl Cl19 1 0.00000000 0.50000000 0.72469400 1.0 Cl Cl20 1 0.00000000 0.50000000 0.27530600 1.0 Cl Cl21 1 0.77530600 0.00000000 0.00000000 1.0 Cl Cl22 1 0.00000000 0.72469400 0.50000000 1.0 Cl Cl23 1 0.72469400 0.00000000 0.50000000 1.0 Cl Cl24 1 0.00000000 0.27530600 0.50000000 1.0 Cl Cl25 1 0.00000000 0.00000000 0.22469400 1.0 Cl Cl26 1 0.00000000 0.00000000 0.77530600 1.0 Cl Cl27 1 0.77530600 0.50000000 0.50000000 1.0 Cl Cl28 1 0.50000000 0.22469400 0.50000000 1.0 Cl Cl29 1 0.22469400 0.50000000 0.50000000 1.0 Cl Cl30 1 0.50000000 0.77530600 0.50000000 1.0 Cl Cl31 1 0.50000000 0.50000000 0.22469400 1.0 Cl Cl32 1 0.50000000 0.50000000 0.77530600 1.0 Cl Cl33 1 0.27530600 0.00000000 0.50000000 1.0 Cl Cl34 1 0.50000000 0.72469400 0.00000000 1.0 Cl Cl35 1 0.22469400 0.00000000 0.00000000 1.0 Cl Cl36 1 0.50000000 0.27530600 0.00000000 1.0 Cl Cl37 1 0.50000000 0.00000000 0.72469400 1.0 Cl Cl38 1 0.50000000 0.00000000 0.27530600 1.0 Cl Cl39 1 0.27530600 0.50000000 0.00000000 1.0
781
9,890
mp-6066
-2.731205
3.3624
NaTaGeO5
0
['Ge', 'Na', 'O', 'Ta']
# generated using pymatgen data_NaTaGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70294193 _cell_length_b 5.70294193 _cell_length_c 7.51781803 _cell_angle_alpha 74.72168183 _cell_angle_beta 74.72168183 _cell_angle_gamma 104.05273861 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaGeO5 _chemical_formula_sum 'Na2 Ta2 Ge2 O10' _cell_volume 214.33683769 _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 1 0.67590400 0.32409600 0.25000000 1 Na Na1 1 0.32409600 0.67590400 0.75000000 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.68006000 0.31994000 0.75000000 1 Ge Ge5 1 0.31994000 0.68006000 0.25000000 1 O O6 1 0.06343400 0.93656600 0.75000000 1 O O7 1 0.93656600 0.06343400 0.25000000 1 O O8 1 0.29741300 0.88097800 0.39356500 1 O O9 1 0.11902200 0.70258700 0.10643500 1 O O10 1 0.70258700 0.11902200 0.60643500 1 O O11 1 0.88097800 0.29741300 0.89356500 1 O O12 1 0.75460200 0.64014500 0.59502400 1 O O13 1 0.35985500 0.24539800 0.90497600 1 O O14 1 0.24539800 0.35985500 0.40497600 1 O O15 1 0.64014500 0.75460200 0.09502400 1
15
15
# generated using pymatgen data_NaTaGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01802600 _cell_length_b 8.99119000 _cell_length_c 7.51781803 _cell_angle_alpha 90.00000000 _cell_angle_beta 115.35720494 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaGeO5 _chemical_formula_sum 'Na4 Ta4 Ge4 O20' _cell_volume 428.67367564 _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 1 0.50000000 0.82409600 0.75000000 1.0 Na Na1 1 0.50000000 0.17590400 0.25000000 1.0 Na Na2 1 0.00000000 0.32409600 0.75000000 1.0 Na Na3 1 0.00000000 0.67590400 0.25000000 1.0 Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1.0 Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0 Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0 Ge Ge8 1 0.50000000 0.81994000 0.25000000 1.0 Ge Ge9 1 0.50000000 0.18006000 0.75000000 1.0 Ge Ge10 1 0.00000000 0.31994000 0.25000000 1.0 Ge Ge11 1 0.00000000 0.68006000 0.75000000 1.0 O O12 1 0.50000000 0.43656600 0.25000000 1.0 O O13 1 0.50000000 0.56343400 0.75000000 1.0 O O14 1 0.58919550 0.29178250 0.60643500 1.0 O O15 1 0.41080450 0.29178250 0.89356500 1.0 O O16 1 0.41080450 0.70821750 0.39356500 1.0 O O17 1 0.58919550 0.70821750 0.10643500 1.0 O O18 1 0.69737350 0.94277150 0.40497600 1.0 O O19 1 0.30262650 0.94277150 0.09502400 1.0 O O20 1 0.30262650 0.05722850 0.59502400 1.0 O O21 1 0.69737350 0.05722850 0.90497600 1.0 O O22 1 0.00000000 0.93656600 0.25000000 1.0 O O23 1 0.00000000 0.06343400 0.75000000 1.0 O O24 1 0.08919550 0.79178250 0.60643500 1.0 O O25 1 0.91080450 0.79178250 0.89356500 1.0 O O26 1 0.91080450 0.20821750 0.39356500 1.0 O O27 1 0.08919550 0.20821750 0.10643500 1.0 O O28 1 0.19737350 0.44277150 0.40497600 1.0 O O29 1 0.80262650 0.44277150 0.09502400 1.0 O O30 1 0.80262650 0.55722850 0.59502400 1.0 O O31 1 0.19737350 0.55722850 0.90497600 1.0
782
33,279
mp-1295063
-2.28736
2.3451
MnZnPO5
0.028604
['Mn', 'O', 'P', 'Zn']
# generated using pymatgen data_MnZnPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55340480 _cell_length_b 6.98104989 _cell_length_c 8.29658276 _cell_angle_alpha 89.99807947 _cell_angle_beta 41.69475634 _cell_angle_gamma 72.20489370 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnPO5 _chemical_formula_sum 'Mn2 Zn2 P2 O10' _cell_volume 190.03203430 _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 Mn Mn0 1 0.49944700 0.48609700 0.99475600 1 Mn Mn1 1 0.49946700 0.98622200 0.99643000 1 Zn Zn2 1 0.50223300 0.23012300 0.68002400 1 Zn Zn3 1 0.50302900 0.73010700 0.30794300 1 P P4 1 0.49847500 0.23617600 0.35745100 1 P P5 1 0.49792500 0.73626900 0.63504800 1 O O6 1 0.46137500 0.06508100 0.26931800 1 O O7 1 0.53537800 0.40875000 0.23348300 1 O O8 1 0.53556900 0.90851100 0.72203100 1 O O9 1 0.45903900 0.56528200 0.76090700 1 O O10 1 0.86192400 0.63138400 0.32972400 1 O O11 1 0.13639600 0.84020100 0.69133500 1 O O12 1 0.13635500 0.33999600 0.66258500 1 O O13 1 0.86203700 0.13116100 0.29932800 1 O O14 1 0.49914200 0.73589500 0.08116300 1 O O15 1 0.49894000 0.23587400 0.91048800 1
15
15
# generated using pymatgen data_MnZnPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38782858 _cell_length_b 8.29658276 _cell_length_c 6.98104989 _cell_angle_alpha 90.00000000 _cell_angle_beta 117.34970495 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnPO5 _chemical_formula_sum 'Mn4 Zn4 P4 O20' _cell_volume 380.06411532 _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 1 0.50000000 0.00000000 0.00000000 1.0 Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0 Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0 Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0 Zn Zn4 1 0.50000000 0.31249200 0.25000000 1.0 Zn Zn5 1 0.00000000 0.18750800 0.75000000 1.0 Zn Zn6 1 0.00000000 0.81249200 0.25000000 1.0 Zn Zn7 1 0.50000000 0.68750800 0.75000000 1.0 P P8 1 0.00000000 0.13694400 0.25000000 1.0 P P9 1 0.50000000 0.36305600 0.75000000 1.0 P P10 1 0.50000000 0.63694400 0.25000000 1.0 P P11 1 0.00000000 0.86305600 0.75000000 1.0 O O12 1 0.98011700 0.24362700 0.42107850 1.0 O O13 1 0.01988300 0.24362700 0.07892150 1.0 O O14 1 0.51988300 0.25637300 0.57892150 1.0 O O15 1 0.48011700 0.25637300 0.92107850 1.0 O O16 1 0.68039150 0.48294650 0.85477550 1.0 O O17 1 0.81960850 0.98294650 0.64522450 1.0 O O18 1 0.81960850 0.01705350 0.14522450 1.0 O O19 1 0.68039150 0.51705350 0.35477550 1.0 O O20 1 0.00000000 0.41289850 0.75000000 1.0 O O21 1 0.50000000 0.08710150 0.25000000 1.0 O O22 1 0.48011700 0.74362700 0.42107850 1.0 O O23 1 0.51988300 0.74362700 0.07892150 1.0 O O24 1 0.01988300 0.75637300 0.57892150 1.0 O O25 1 0.98011700 0.75637300 0.92107850 1.0 O O26 1 0.18039150 0.98294650 0.85477550 1.0 O O27 1 0.31960850 0.48294650 0.64522450 1.0 O O28 1 0.31960850 0.51705350 0.14522450 1.0 O O29 1 0.18039150 0.01705350 0.35477550 1.0 O O30 1 0.50000000 0.91289850 0.75000000 1.0 O O31 1 0.00000000 0.58710150 0.25000000 1.0
783
29,280
mp-1232216
-1.919065
0
PmSe2
0.016642
['Pm', 'Se']
# generated using pymatgen data_PmSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14415300 _cell_length_b 4.14415300 _cell_length_c 8.54948900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmSe2 _chemical_formula_sum 'Pm2 Se4' _cell_volume 146.82895903 _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 1 0.00000000 0.50000000 0.72569800 1 Pm Pm1 1 0.50000000 0.00000000 0.27430200 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.50000000 0.50000000 0.00000000 1 Se Se4 1 0.00000000 0.50000000 0.36791400 1 Se Se5 1 0.50000000 0.00000000 0.63208600 1
129
129
# generated using pymatgen data_PmSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14415300 _cell_length_b 4.14415300 _cell_length_c 8.54948900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmSe2 _chemical_formula_sum 'Pm2 Se4' _cell_volume 146.82895903 _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 1 0.00000000 0.50000000 0.72569800 1.0 Pm Pm1 1 0.50000000 0.00000000 0.27430200 1.0 Se Se2 1 0.00000000 0.00000000 0.00000000 1.0 Se Se3 1 0.50000000 0.50000000 0.00000000 1.0 Se Se4 1 0.00000000 0.50000000 0.36791400 1.0 Se Se5 1 0.50000000 0.00000000 0.63208600 1.0
784
6,421
mp-862711
-0.373958
0
Sc2CdIn
0
['Sc', 'Cd', 'In']
# generated using pymatgen data_Sc2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02895191 _cell_length_b 5.02895191 _cell_length_c 5.02895191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdIn _chemical_formula_sum 'Sc2 Cd1 In1' _cell_volume 89.93266246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.25000000 0.25000000 1 Sc Sc1 1 0.75000000 0.75000000 0.75000000 1 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1
225
225
# generated using pymatgen data_Sc2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11201200 _cell_length_b 7.11201200 _cell_length_c 7.11201200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdIn _chemical_formula_sum 'Sc8 Cd4 In4' _cell_volume 359.73064917 _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 1 0.75000000 0.25000000 0.75000000 1.0 Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0 Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0 Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0 Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0 Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0 Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0 Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0 Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0 Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0 Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0 Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0 In In12 1 0.00000000 0.00000000 0.00000000 1.0 In In13 1 0.00000000 0.50000000 0.50000000 1.0 In In14 1 0.50000000 0.00000000 0.50000000 1.0 In In15 1 0.50000000 0.50000000 0.00000000 1.0
785
13,077
mp-1104548
-0.251496
0
Ta7Co6
0
['Co', 'Ta']
# generated using pymatgen data_Ta7Co6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95215832 _cell_length_b 4.95215832 _cell_length_c 9.18149202 _cell_angle_alpha 74.35468016 _cell_angle_beta 74.35468016 _cell_angle_gamma 59.99999574 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7Co6 _chemical_formula_sum 'Ta7 Co6' _cell_volume 185.30357389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.16683600 0.16683600 0.49949200 1 Ta Ta2 1 0.83316400 0.83316400 0.50050800 1 Ta Ta3 1 0.34569800 0.34569800 0.96290600 1 Ta Ta4 1 0.65430200 0.65430200 0.03709400 1 Ta Ta5 1 0.45086100 0.45086100 0.64741600 1 Ta Ta6 1 0.54913900 0.54913900 0.35258400 1 Co Co7 1 0.58130300 0.09298900 0.23271800 1 Co Co8 1 0.09298900 0.09298900 0.23271800 1 Co Co9 1 0.09298900 0.58130300 0.23271800 1 Co Co10 1 0.41869700 0.90701100 0.76728200 1 Co Co11 1 0.90701100 0.90701100 0.76728200 1 Co Co12 1 0.90701100 0.41869700 0.76728200 1
166
166
# generated using pymatgen data_Ta7Co6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95215816 _cell_length_b 4.95215816 _cell_length_c 26.17492201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7Co6 _chemical_formula_sum 'Ta21 Co18' _cell_volume 555.91071015 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0 Ta Ta1 1 0.66666667 0.33333333 0.16649767 1.0 Ta Ta2 1 0.00000000 0.00000000 0.16683567 1.0 Ta Ta3 1 0.33333333 0.66666667 0.32096900 1.0 Ta Ta4 1 0.33333333 0.66666667 0.01236433 1.0 Ta Ta5 1 0.33333333 0.66666667 0.21580567 1.0 Ta Ta6 1 0.33333333 0.66666667 0.11752767 1.0 Ta Ta7 1 0.66666667 0.33333333 0.33333333 1.0 Ta Ta8 1 0.33333333 0.66666667 0.49983100 1.0 Ta Ta9 1 0.66666667 0.33333333 0.50016900 1.0 Ta Ta10 1 0.00000000 0.00000000 0.65430233 1.0 Ta Ta11 1 0.00000000 0.00000000 0.34569767 1.0 Ta Ta12 1 0.00000000 0.00000000 0.54913900 1.0 Ta Ta13 1 0.00000000 0.00000000 0.45086100 1.0 Ta Ta14 1 0.33333333 0.66666667 0.66666667 1.0 Ta Ta15 1 0.00000000 0.00000000 0.83316433 1.0 Ta Ta16 1 0.33333333 0.66666667 0.83350233 1.0 Ta Ta17 1 0.66666667 0.33333333 0.98763567 1.0 Ta Ta18 1 0.66666667 0.33333333 0.67903100 1.0 Ta Ta19 1 0.66666667 0.33333333 0.88247233 1.0 Ta Ta20 1 0.66666667 0.33333333 0.78419433 1.0 Co Co21 1 0.82943800 0.17056200 0.07757300 1.0 Co Co22 1 0.34112400 0.17056200 0.07757300 1.0 Co Co23 1 0.82943800 0.65887600 0.07757300 1.0 Co Co24 1 0.83722867 0.16277133 0.25576033 1.0 Co Co25 1 0.32554267 0.16277133 0.25576033 1.0 Co Co26 1 0.83722867 0.67445733 0.25576033 1.0 Co Co27 1 0.49610467 0.50389533 0.41090633 1.0 Co Co28 1 0.00779067 0.50389533 0.41090633 1.0 Co Co29 1 0.49610467 0.99220933 0.41090633 1.0 Co Co30 1 0.50389533 0.49610467 0.58909367 1.0 Co Co31 1 0.99220933 0.49610467 0.58909367 1.0 Co Co32 1 0.50389533 0.00779067 0.58909367 1.0 Co Co33 1 0.16277133 0.83722867 0.74423967 1.0 Co Co34 1 0.67445733 0.83722867 0.74423967 1.0 Co Co35 1 0.16277133 0.32554267 0.74423967 1.0 Co Co36 1 0.17056200 0.82943800 0.92242700 1.0 Co Co37 1 0.65887600 0.82943800 0.92242700 1.0 Co Co38 1 0.17056200 0.34112400 0.92242700 1.0
786
7,608
mp-1186469
-0.612223
0
PrPbAu2
0
['Au', 'Pb', 'Pr']
# generated using pymatgen data_PrPbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17308007 _cell_length_b 5.17308007 _cell_length_c 5.17308007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrPbAu2 _chemical_formula_sum 'Pr1 Pb1 Au2' _cell_volume 97.88870990 _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 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.50000000 0.50000000 0.50000000 1 Au Au2 1 0.75000000 0.75000000 0.75000000 1 Au Au3 1 0.25000000 0.25000000 0.25000000 1
225
225
# generated using pymatgen data_PrPbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31583999 _cell_length_b 7.31583999 _cell_length_c 7.31583999 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrPbAu2 _chemical_formula_sum 'Pr4 Pb4 Au8' _cell_volume 391.55483868 _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 1 0.00000000 0.00000000 0.00000000 1.0 Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0 Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0 Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0 Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0 Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0 Pb Pb6 1 0.50000000 0.50000000 0.50000000 1.0 Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0 Au Au8 1 0.75000000 0.25000000 0.25000000 1.0 Au Au9 1 0.75000000 0.25000000 0.75000000 1.0 Au Au10 1 0.75000000 0.75000000 0.75000000 1.0 Au Au11 1 0.75000000 0.75000000 0.25000000 1.0 Au Au12 1 0.25000000 0.25000000 0.75000000 1.0 Au Au13 1 0.25000000 0.25000000 0.25000000 1.0 Au Au14 1 0.25000000 0.75000000 0.25000000 1.0 Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
787
36,237
mp-1223498
-3.386757
2.304
KLaTa2O7
0.038171
['K', 'La', 'O', 'Ta']
# generated using pymatgen data_KLaTa2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.33815099 _cell_length_b 11.33815099 _cell_length_c 3.90947100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 160.08147262 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaTa2O7 _chemical_formula_sum 'K1 La1 Ta2 O7' _cell_volume 171.21967981 _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 0.76506400 0.23493600 0.00000000 1 La La1 1 0.00106400 0.99893600 0.00000000 1 Ta Ta2 1 0.60360400 0.39639600 0.50000000 1 Ta Ta3 1 0.39753100 0.60246900 0.50000000 1 O O4 1 0.58317000 0.41683000 0.00000000 1 O O5 1 0.41605200 0.58394800 0.00000000 1 O O6 1 0.68373900 0.31626100 0.50000000 1 O O7 1 0.31640600 0.68359400 0.50000000 1 O O8 1 0.91521400 0.08478600 0.50000000 1 O O9 1 0.08368500 0.91631500 0.50000000 1 O O10 1 0.49947200 0.50052800 0.50000000 1
38
38
# generated using pymatgen data_KLaTa2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92182000 _cell_length_b 22.33459199 _cell_length_c 3.90947100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaTa2O7 _chemical_formula_sum 'K2 La2 Ta4 O14' _cell_volume 342.43935934 _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 1 0.00000000 0.23493600 0.00000000 1.0 K K1 1 0.50000000 0.73493600 0.00000000 1.0 La La2 1 0.50000000 0.49893600 0.00000000 1.0 La La3 1 0.00000000 0.99893600 0.00000000 1.0 Ta Ta4 1 0.00000000 0.39639600 0.50000000 1.0 Ta Ta5 1 0.50000000 0.10246900 0.50000000 1.0 Ta Ta6 1 0.50000000 0.89639600 0.50000000 1.0 Ta Ta7 1 0.00000000 0.60246900 0.50000000 1.0 O O8 1 0.00000000 0.41683000 0.00000000 1.0 O O9 1 0.50000000 0.08394800 0.00000000 1.0 O O10 1 0.00000000 0.31626100 0.50000000 1.0 O O11 1 0.50000000 0.18359400 0.50000000 1.0 O O12 1 0.00000000 0.08478600 0.50000000 1.0 O O13 1 0.50000000 0.41631500 0.50000000 1.0 O O14 1 0.50000000 0.00052800 0.50000000 1.0 O O15 1 0.50000000 0.91683000 0.00000000 1.0 O O16 1 0.00000000 0.58394800 0.00000000 1.0 O O17 1 0.50000000 0.81626100 0.50000000 1.0 O O18 1 0.00000000 0.68359400 0.50000000 1.0 O O19 1 0.50000000 0.58478600 0.50000000 1.0 O O20 1 0.00000000 0.91631500 0.50000000 1.0 O O21 1 0.00000000 0.50052800 0.50000000 1.0
788
18,192
mp-1219044
-0.273439
0
SmMg3Ni8
0
['Mg', 'Ni', 'Sm']
# generated using pymatgen data_SmMg3Ni8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91253244 _cell_length_b 4.91253244 _cell_length_c 8.48400901 _cell_angle_alpha 73.17094852 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMg3Ni8 _chemical_formula_sum 'Sm1 Mg3 Ni8' _cell_volume 167.11203098 _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 0.99965700 0.99931400 0.00102900 1 Mg Mg1 1 0.50056800 0.00113500 0.49829700 1 Mg Mg2 1 0.87080600 0.74161300 0.38758100 1 Mg Mg3 1 0.38033600 0.76067200 0.85899200 1 Ni Ni4 1 0.43561200 0.36944900 0.19493900 1 Ni Ni5 1 0.93724800 0.38095800 0.68179500 1 Ni Ni6 1 0.43561200 0.87122500 0.19493900 1 Ni Ni7 1 0.93724800 0.87449500 0.68179500 1 Ni Ni8 1 0.18733900 0.37467800 0.43798300 1 Ni Ni9 1 0.68802800 0.37605600 0.93591600 1 Ni Ni10 1 0.93383600 0.36944900 0.19493900 1 Ni Ni11 1 0.44371000 0.38095800 0.68179500 1
160
160
# generated using pymatgen data_SmMg3Ni8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91253244 _cell_length_b 4.91253244 _cell_length_c 23.98763755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMg3Ni8 _chemical_formula_sum 'Sm3 Mg9 Ni24' _cell_volume 501.33609311 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00034300 1.0 Sm Sm1 1 0.66666667 0.33333333 0.33367633 1.0 Sm Sm2 1 0.33333333 0.66666667 0.66700967 1.0 Mg Mg3 1 0.33333333 0.66666667 0.16609900 1.0 Mg Mg4 1 0.00000000 0.00000000 0.12919367 1.0 Mg Mg5 1 0.33333333 0.66666667 0.28633067 1.0 Mg Mg6 1 0.00000000 0.00000000 0.49943233 1.0 Mg Mg7 1 0.66666667 0.33333333 0.46252700 1.0 Mg Mg8 1 0.00000000 0.00000000 0.61966400 1.0 Mg Mg9 1 0.66666667 0.33333333 0.83276567 1.0 Mg Mg10 1 0.33333333 0.66666667 0.79586033 1.0 Mg Mg11 1 0.66666667 0.33333333 0.95299733 1.0 Ni Ni12 1 0.00118333 0.50059167 0.06497967 1.0 Ni Ni13 1 0.32902500 0.16451250 0.22726500 1.0 Ni Ni14 1 0.49940833 0.50059167 0.06497967 1.0 Ni Ni15 1 0.83548750 0.16451250 0.22726500 1.0 Ni Ni16 1 0.66666667 0.33333333 0.14599433 1.0 Ni Ni17 1 0.00000000 0.00000000 0.31197200 1.0 Ni Ni18 1 0.49940833 0.99881667 0.06497967 1.0 Ni Ni19 1 0.83548750 0.67097500 0.22726500 1.0 Ni Ni20 1 0.66785000 0.83392500 0.39831300 1.0 Ni Ni21 1 0.99569167 0.49784583 0.56059833 1.0 Ni Ni22 1 0.16607500 0.83392500 0.39831300 1.0 Ni Ni23 1 0.50215417 0.49784583 0.56059833 1.0 Ni Ni24 1 0.33333333 0.66666667 0.47932767 1.0 Ni Ni25 1 0.66666667 0.33333333 0.64530533 1.0 Ni Ni26 1 0.16607500 0.33215000 0.39831300 1.0 Ni Ni27 1 0.50215417 0.00430833 0.56059833 1.0 Ni Ni28 1 0.33451667 0.16725833 0.73164633 1.0 Ni Ni29 1 0.66235833 0.83117917 0.89393167 1.0 Ni Ni30 1 0.83274167 0.16725833 0.73164633 1.0 Ni Ni31 1 0.16882083 0.83117917 0.89393167 1.0 Ni Ni32 1 0.00000000 0.00000000 0.81266100 1.0 Ni Ni33 1 0.33333333 0.66666667 0.97863867 1.0 Ni Ni34 1 0.83274167 0.66548333 0.73164633 1.0 Ni Ni35 1 0.16882083 0.33764167 0.89393167 1.0
789
24,626
mp-1188713
-2.559092
0
BaMg(CO3)2
0.007173
['Ba', 'C', 'Mg', 'O']
# generated using pymatgen data_BaMg(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06448500 _cell_length_b 5.07723617 _cell_length_c 11.78840450 _cell_angle_alpha 102.09160934 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.91696351 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg(CO3)2 _chemical_formula_sum 'Ba2 Mg2 C4 O12' _cell_volume 254.94251468 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.22708300 0.00000000 0.75000000 1 Ba Ba1 1 0.77291700 0.00000000 0.25000000 1 Mg Mg2 1 0.00000000 0.50000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.83837900 0.22908200 0.60830800 1 C C5 1 0.60929700 0.77091800 0.89169200 1 C C6 1 0.16162100 0.77091800 0.39169200 1 C C7 1 0.39070300 0.22908200 0.10830800 1 O O8 1 0.87243100 0.63667000 0.40212000 1 O O9 1 0.23576100 0.36333000 0.09788000 1 O O10 1 0.12756900 0.36333000 0.59788000 1 O O11 1 0.76423900 0.63667000 0.90212000 1 O O12 1 0.74724600 0.06262600 0.88602700 1 O O13 1 0.68462000 0.93737400 0.61397300 1 O O14 1 0.25275400 0.93737400 0.11397300 1 O O15 1 0.31538000 0.06262600 0.38602700 1 O O16 1 0.70075200 0.39109100 0.62313100 1 O O17 1 0.30966100 0.60890900 0.87686900 1 O O18 1 0.29924800 0.60890900 0.37686900 1 O O19 1 0.69033900 0.39109100 0.12313100 1
15
15
# generated using pymatgen data_BaMg(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80138001 _cell_length_b 5.06448500 _cell_length_c 11.78840450 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.98567849 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg(CO3)2 _chemical_formula_sum 'Ba4 Mg4 C8 O24' _cell_volume 509.88502955 _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 1 0.00000000 0.22708300 0.25000000 1.0 Ba Ba1 1 0.00000000 0.77291700 0.75000000 1.0 Ba Ba2 1 0.50000000 0.72708300 0.25000000 1.0 Ba Ba3 1 0.50000000 0.27291700 0.75000000 1.0 Mg Mg4 1 0.75000000 0.75000000 0.00000000 1.0 Mg Mg5 1 0.75000000 0.25000000 0.50000000 1.0 Mg Mg6 1 0.25000000 0.25000000 0.00000000 1.0 Mg Mg7 1 0.25000000 0.75000000 0.50000000 1.0 C C8 1 0.88545900 0.72383800 0.39169200 1.0 C C9 1 0.61454100 0.22383800 0.10830800 1.0 C C10 1 0.61454100 0.77616200 0.60830800 1.0 C C11 1 0.88545900 0.27616200 0.89169200 1.0 C C12 1 0.38545900 0.22383800 0.39169200 1.0 C C13 1 0.11454100 0.72383800 0.10830800 1.0 C C14 1 0.11454100 0.27616200 0.60830800 1.0 C C15 1 0.38545900 0.77616200 0.89169200 1.0 O O16 1 0.68166500 0.55409600 0.59788000 1.0 O O17 1 0.81833500 0.05409600 0.90212000 1.0 O O18 1 0.81833500 0.94590400 0.40212000 1.0 O O19 1 0.68166500 0.44590400 0.09788000 1.0 O O20 1 0.96868700 0.71593300 0.11397300 1.0 O O21 1 0.53131300 0.21593300 0.38602700 1.0 O O22 1 0.53131300 0.78406700 0.88602700 1.0 O O23 1 0.96868700 0.28406700 0.61397300 1.0 O O24 1 0.80445450 0.50520650 0.37686900 1.0 O O25 1 0.69554550 0.00520650 0.12313100 1.0 O O26 1 0.69554550 0.99479350 0.62313100 1.0 O O27 1 0.80445450 0.49479350 0.87686900 1.0 O O28 1 0.18166500 0.05409600 0.59788000 1.0 O O29 1 0.31833500 0.55409600 0.90212000 1.0 O O30 1 0.31833500 0.44590400 0.40212000 1.0 O O31 1 0.18166500 0.94590400 0.09788000 1.0 O O32 1 0.46868700 0.21593300 0.11397300 1.0 O O33 1 0.03131300 0.71593300 0.38602700 1.0 O O34 1 0.03131300 0.28406700 0.88602700 1.0 O O35 1 0.46868700 0.78406700 0.61397300 1.0 O O36 1 0.30445450 0.00520650 0.37686900 1.0 O O37 1 0.19554550 0.50520650 0.12313100 1.0 O O38 1 0.19554550 0.49479350 0.62313100 1.0 O O39 1 0.30445450 0.99479350 0.87686900 1.0
790
22,073
mp-11713
-0.201711
1.9728
SiC
0.00301
['C', 'Si']
# generated using pymatgen data_SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.78008947 _cell_length_b 12.78008947 _cell_length_c 12.78008945 _cell_angle_alpha 13.90859424 _cell_angle_beta 13.90859424 _cell_angle_gamma 13.90859094 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiC _chemical_formula_sum 'Si5 C5' _cell_volume 104.96228182 _cell_formula_units_Z 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.91665800 0.91665800 0.91665800 1 Si Si1 1 0.65000900 0.65000900 0.65000900 1 Si Si2 1 0.45004500 0.45004500 0.45004500 1 Si Si3 1 0.18340500 0.18340500 0.18340500 1 Si Si4 1 0.05004200 0.05004200 0.05004200 1 C C5 1 0.86664500 0.86664500 0.86664500 1 C C6 1 0.59985200 0.59985200 0.59985200 1 C C7 1 0.39989600 0.39989600 0.39989600 1 C C8 1 0.13340100 0.13340100 0.13340100 1 C C9 1 0.00004800 0.00004800 0.00004800 1
160
160
# generated using pymatgen data_SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09476436 _cell_length_b 3.09476436 _cell_length_c 37.96371266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiC _chemical_formula_sum 'Si15 C15' _cell_volume 314.88682048 _cell_formula_units_Z 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.08334200 1.0 Si Si1 1 0.33333333 0.66666667 0.01665767 1.0 Si Si2 1 0.33333333 0.66666667 0.21662167 1.0 Si Si3 1 0.66666667 0.33333333 0.14992833 1.0 Si Si4 1 0.66666667 0.33333333 0.28329133 1.0 Si Si5 1 0.66666667 0.33333333 0.41667533 1.0 Si Si6 1 0.00000000 0.00000000 0.34999100 1.0 Si Si7 1 0.00000000 0.00000000 0.54995500 1.0 Si Si8 1 0.33333333 0.66666667 0.48326167 1.0 Si Si9 1 0.33333333 0.66666667 0.61662467 1.0 Si Si10 1 0.33333333 0.66666667 0.75000867 1.0 Si Si11 1 0.66666667 0.33333333 0.68332433 1.0 Si Si12 1 0.66666667 0.33333333 0.88328833 1.0 Si Si13 1 0.00000000 0.00000000 0.81659500 1.0 Si Si14 1 0.00000000 0.00000000 0.94995800 1.0 C C15 1 0.00000000 0.00000000 0.13335500 1.0 C C16 1 0.33333333 0.66666667 0.06681467 1.0 C C17 1 0.33333333 0.66666667 0.26677067 1.0 C C18 1 0.66666667 0.33333333 0.19993233 1.0 C C19 1 0.66666667 0.33333333 0.33328533 1.0 C C20 1 0.66666667 0.33333333 0.46668833 1.0 C C21 1 0.00000000 0.00000000 0.40014800 1.0 C C22 1 0.00000000 0.00000000 0.60010400 1.0 C C23 1 0.33333333 0.66666667 0.53326567 1.0 C C24 1 0.33333333 0.66666667 0.66661867 1.0 C C25 1 0.33333333 0.66666667 0.80002167 1.0 C C26 1 0.66666667 0.33333333 0.73348133 1.0 C C27 1 0.66666667 0.33333333 0.93343733 1.0 C C28 1 0.00000000 0.00000000 0.86659900 1.0 C C29 1 0.00000000 0.00000000 0.99995200 1.0
791
20,182
mp-1225724
-1.068036
1.4382
Dy(CuS)3
0
['Cu', 'Dy', 'S']
# generated using pymatgen data_Dy(CuS)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42979941 _cell_length_b 7.42979941 _cell_length_c 7.42979949 _cell_angle_alpha 53.40710426 _cell_angle_beta 53.40710426 _cell_angle_gamma 53.40711237 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(CuS)3 _chemical_formula_sum 'Dy2 Cu6 S6' _cell_volume 245.25791302 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.83350100 0.83350100 0.83350100 1 Dy Dy1 1 0.16649900 0.16649900 0.16649900 1 Cu Cu2 1 0.96080300 0.62304600 0.28450500 1 Cu Cu3 1 0.28450500 0.96080300 0.62304600 1 Cu Cu4 1 0.62304600 0.28450500 0.96080300 1 Cu Cu5 1 0.37695400 0.71549500 0.03919700 1 Cu Cu6 1 0.71549500 0.03919700 0.37695400 1 Cu Cu7 1 0.03919700 0.37695400 0.71549500 1 S S8 1 0.74879300 0.41708500 0.08294200 1 S S9 1 0.41708500 0.08294200 0.74879300 1 S S10 1 0.08294200 0.74879300 0.41708500 1 S S11 1 0.91705800 0.25120700 0.58291500 1 S S12 1 0.58291500 0.91705800 0.25120700 1 S S13 1 0.25120700 0.58291500 0.91705800 1
148
148
# generated using pymatgen data_Dy(CuS)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67752355 _cell_length_b 6.67752355 _cell_length_c 19.05385318 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(CuS)3 _chemical_formula_sum 'Dy6 Cu18 S18' _cell_volume 735.77377167 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.66666667 0.33333333 0.16683433 1.0 Dy Dy1 1 0.00000000 0.00000000 0.16649900 1.0 Dy Dy2 1 0.33333333 0.66666667 0.50016767 1.0 Dy Dy3 1 0.66666667 0.33333333 0.49983233 1.0 Dy Dy4 1 0.00000000 0.00000000 0.83350100 1.0 Dy Dy5 1 0.33333333 0.66666667 0.83316567 1.0 Cu Cu6 1 0.67135167 0.00494633 0.28945133 1.0 Cu Cu7 1 0.99505367 0.66640533 0.28945133 1.0 Cu Cu8 1 0.33359467 0.32864833 0.28945133 1.0 Cu Cu9 1 0.33307200 0.00468500 0.04388200 1.0 Cu Cu10 1 0.67161300 0.66692800 0.04388200 1.0 Cu Cu11 1 0.99531500 0.32838700 0.04388200 1.0 Cu Cu12 1 0.33801833 0.33827967 0.62278467 1.0 Cu Cu13 1 0.66172033 0.99973867 0.62278467 1.0 Cu Cu14 1 0.00026133 0.66198167 0.62278467 1.0 Cu Cu15 1 0.99973867 0.33801833 0.37721533 1.0 Cu Cu16 1 0.33827967 0.00026133 0.37721533 1.0 Cu Cu17 1 0.66198167 0.66172033 0.37721533 1.0 Cu Cu18 1 0.00468500 0.67161300 0.95611800 1.0 Cu Cu19 1 0.32838700 0.33307200 0.95611800 1.0 Cu Cu20 1 0.66692800 0.99531500 0.95611800 1.0 Cu Cu21 1 0.66640533 0.67135167 0.71054867 1.0 Cu Cu22 1 0.00494633 0.33359467 0.71054867 1.0 Cu Cu23 1 0.32864833 0.99505367 0.71054867 1.0 S S24 1 0.66585300 0.99999800 0.08294000 1.0 S S25 1 0.33414500 0.33414700 0.08294000 1.0 S S26 1 0.00000200 0.66585500 0.08294000 1.0 S S27 1 0.66666467 0.66747833 0.25039333 1.0 S S28 1 0.33252167 0.99918633 0.25039333 1.0 S S29 1 0.00081367 0.33333533 0.25039333 1.0 S S30 1 0.33251967 0.33333133 0.41627333 1.0 S S31 1 0.00081167 0.66748033 0.41627333 1.0 S S32 1 0.66666867 0.99918833 0.41627333 1.0 S S33 1 0.33333133 0.00081167 0.58372667 1.0 S S34 1 0.99918833 0.33251967 0.58372667 1.0 S S35 1 0.66748033 0.66666867 0.58372667 1.0 S S36 1 0.99918633 0.66666467 0.74960667 1.0 S S37 1 0.66747833 0.00081367 0.74960667 1.0 S S38 1 0.33333533 0.33252167 0.74960667 1.0 S S39 1 0.99999800 0.33414500 0.91706000 1.0 S S40 1 0.66585500 0.66585300 0.91706000 1.0 S S41 1 0.33414700 0.00000200 0.91706000 1.0
792
32,315
mp-1716
-1.071421
0.5693
Rh2O3
0.025638
['Rh', 'O']
# generated using pymatgen data_Rh2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26003000 _cell_length_b 5.45300100 _cell_length_c 7.37585000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh2O3 _chemical_formula_sum 'Rh8 O12' _cell_volume 211.56112828 _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 Rh Rh0 1 0.74968200 0.03009200 0.10731300 1 Rh Rh1 1 0.74968200 0.46990800 0.89268700 1 Rh Rh2 1 0.75031800 0.53009200 0.39268700 1 Rh Rh3 1 0.75031800 0.96990800 0.60731300 1 Rh Rh4 1 0.25031800 0.96990800 0.89268700 1 Rh Rh5 1 0.25031800 0.53009200 0.10731300 1 Rh Rh6 1 0.24968200 0.46990800 0.60731300 1 Rh Rh7 1 0.24968200 0.03009200 0.39268700 1 O O8 1 0.05012000 0.25000000 0.00000000 1 O O9 1 0.44988000 0.75000000 0.50000000 1 O O10 1 0.94988000 0.75000000 0.00000000 1 O O11 1 0.55012000 0.25000000 0.50000000 1 O O12 1 0.60722300 0.11204600 0.84891300 1 O O13 1 0.60722300 0.38795400 0.15108700 1 O O14 1 0.89277700 0.61204600 0.65108700 1 O O15 1 0.89277700 0.88795400 0.34891300 1 O O16 1 0.39277700 0.88795400 0.15108700 1 O O17 1 0.39277700 0.61204600 0.84891300 1 O O18 1 0.10722300 0.38795400 0.34891300 1 O O19 1 0.10722300 0.11204600 0.65108700 1
60
60
# generated using pymatgen data_Rh2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26003000 _cell_length_b 5.45300100 _cell_length_c 7.37585000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh2O3 _chemical_formula_sum 'Rh8 O12' _cell_volume 211.56112828 _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 Rh Rh0 1 0.74968200 0.03009200 0.10731300 1.0 Rh Rh1 1 0.74968200 0.46990800 0.89268700 1.0 Rh Rh2 1 0.75031800 0.53009200 0.39268700 1.0 Rh Rh3 1 0.75031800 0.96990800 0.60731300 1.0 Rh Rh4 1 0.25031800 0.96990800 0.89268700 1.0 Rh Rh5 1 0.25031800 0.53009200 0.10731300 1.0 Rh Rh6 1 0.24968200 0.46990800 0.60731300 1.0 Rh Rh7 1 0.24968200 0.03009200 0.39268700 1.0 O O8 1 0.05012000 0.25000000 0.00000000 1.0 O O9 1 0.44988000 0.75000000 0.50000000 1.0 O O10 1 0.94988000 0.75000000 0.00000000 1.0 O O11 1 0.55012000 0.25000000 0.50000000 1.0 O O12 1 0.60722300 0.11204600 0.84891300 1.0 O O13 1 0.60722300 0.38795400 0.15108700 1.0 O O14 1 0.89277700 0.61204600 0.65108700 1.0 O O15 1 0.89277700 0.88795400 0.34891300 1.0 O O16 1 0.39277700 0.88795400 0.15108700 1.0 O O17 1 0.39277700 0.61204600 0.84891300 1.0 O O18 1 0.10722300 0.38795400 0.34891300 1.0 O O19 1 0.10722300 0.11204600 0.65108700 1.0
793
24,041
mp-1095057
-0.165672
0
VCo3
0.006813
['Co', 'V']
# generated using pymatgen data_VCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99173671 _cell_length_b 4.99173671 _cell_length_c 4.00930700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000935 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo3 _chemical_formula_sum 'V2 Co6' _cell_volume 86.51735683 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.33333300 0.66666700 0.25000000 1 V V1 1 0.66666700 0.33333300 0.75000000 1 Co Co2 1 0.83679900 0.16320100 0.25000000 1 Co Co3 1 0.83679900 0.67359800 0.25000000 1 Co Co4 1 0.32640200 0.16320100 0.25000000 1 Co Co5 1 0.16320100 0.83679900 0.75000000 1 Co Co6 1 0.16320100 0.32640200 0.75000000 1 Co Co7 1 0.67359800 0.83679900 0.75000000 1
194
194
# generated using pymatgen data_VCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99173671 _cell_length_b 4.99173671 _cell_length_c 4.00930700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo3 _chemical_formula_sum 'V2 Co6' _cell_volume 86.51736513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.33333333 0.66666667 0.25000000 1.0 V V1 1 0.66666667 0.33333333 0.75000000 1.0 Co Co2 1 0.83679900 0.16320100 0.25000000 1.0 Co Co3 1 0.83679900 0.67359800 0.25000000 1.0 Co Co4 1 0.32640200 0.16320100 0.25000000 1.0 Co Co5 1 0.16320100 0.83679900 0.75000000 1.0 Co Co6 1 0.16320100 0.32640200 0.75000000 1.0 Co Co7 1 0.67359800 0.83679900 0.75000000 1.0
794
32,399
mp-643273
-0.178553
0
NaH2Pd3
0.024299
['Na', 'H', 'Pd']
# generated using pymatgen data_NaH2Pd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19655278 _cell_length_b 5.19655278 _cell_length_c 2.85020200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.29636284 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH2Pd3 _chemical_formula_sum 'Na1 H2 Pd3' _cell_volume 70.69228263 _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 0.50000000 0.50000000 0.00000000 1 H H1 1 0.21420700 0.78579300 0.00000000 1 H H2 1 0.78579300 0.21420700 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 0.50000000 0.00000000 0.50000000 1 Pd Pd5 1 0.00000000 0.50000000 0.50000000 1
65
65
# generated using pymatgen data_NaH2Pd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71390600 _cell_length_b 8.68147000 _cell_length_c 2.85020200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH2Pd3 _chemical_formula_sum 'Na2 H4 Pd6' _cell_volume 141.38456533 _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 1 0.50000000 0.00000000 0.00000000 1.0 Na Na1 1 0.00000000 0.50000000 0.00000000 1.0 H H2 1 0.50000000 0.28579300 0.00000000 1.0 H H3 1 0.50000000 0.71420700 0.00000000 1.0 H H4 1 0.00000000 0.78579300 0.00000000 1.0 H H5 1 0.00000000 0.21420700 0.00000000 1.0 Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0 Pd Pd7 1 0.25000000 0.75000000 0.50000000 1.0 Pd Pd8 1 0.25000000 0.25000000 0.50000000 1.0 Pd Pd9 1 0.50000000 0.50000000 0.00000000 1.0 Pd Pd10 1 0.75000000 0.25000000 0.50000000 1.0 Pd Pd11 1 0.75000000 0.75000000 0.50000000 1.0
795
20,658
mp-1217539
-3.478623
3.4486
TbGd(PO4)2
0.000742
['Gd', 'O', 'P', 'Tb']
# generated using pymatgen data_TbGd(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82996324 _cell_length_b 5.82996324 _cell_length_c 5.82996324 _cell_angle_alpha 105.97685019 _cell_angle_beta 105.97685019 _cell_angle_gamma 116.71174436 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGd(PO4)2 _chemical_formula_sum 'Tb1 Gd1 P2 O8' _cell_volume 150.68816094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.25000000 0.75000000 0.50000000 1 Gd Gd1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.75000000 0.25000000 0.50000000 1 P P3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.90893300 0.58178400 0.67285100 1 O O5 1 0.48285700 0.65729500 0.82556200 1 O O6 1 0.83173300 0.65729500 0.17443800 1 O O7 1 0.90893300 0.23608200 0.32714900 1 O O8 1 0.34270500 0.16826700 0.82556200 1 O O9 1 0.76391800 0.09106700 0.67285100 1 O O10 1 0.41821600 0.09106700 0.32714900 1 O O11 1 0.34270500 0.51714300 0.17443800 1
119
119
# generated using pymatgen data_TbGd(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01900000 _cell_length_b 7.01900000 _cell_length_c 6.11728400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGd(PO4)2 _chemical_formula_sum 'Tb2 Gd2 P4 O16' _cell_volume 301.37632183 _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 1 0.50000000 0.00000000 0.75000000 1.0 Tb Tb1 1 0.00000000 0.50000000 0.25000000 1.0 Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0 Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0 P P4 1 0.00000000 0.50000000 0.75000000 1.0 P P5 1 0.00000000 0.00000000 0.50000000 1.0 P P6 1 0.50000000 0.00000000 0.25000000 1.0 P P7 1 0.50000000 0.50000000 0.00000000 1.0 O O8 1 0.17285100 0.50000000 0.59106700 1.0 O O9 1 0.50000000 0.32556200 0.84270500 1.0 O O10 1 0.00000000 0.17443800 0.34270500 1.0 O O11 1 0.82714900 0.50000000 0.59106700 1.0 O O12 1 0.32556200 0.50000000 0.15729500 1.0 O O13 1 0.00000000 0.67285100 0.90893300 1.0 O O14 1 0.00000000 0.32714900 0.90893300 1.0 O O15 1 0.17443800 0.00000000 0.65729500 1.0 O O16 1 0.67285100 0.00000000 0.09106700 1.0 O O17 1 0.00000000 0.82556200 0.34270500 1.0 O O18 1 0.50000000 0.67443800 0.84270500 1.0 O O19 1 0.32714900 0.00000000 0.09106700 1.0 O O20 1 0.82556200 0.00000000 0.65729500 1.0 O O21 1 0.50000000 0.17285100 0.40893300 1.0 O O22 1 0.50000000 0.82714900 0.40893300 1.0 O O23 1 0.67443800 0.50000000 0.15729500 1.0
796
17,734
mp-1520523
-3.0783
3.5885
BaSrTbSbO6
0
['Ba', 'O', 'Sb', 'Sr', 'Tb']
# generated using pymatgen data_BaSrTbSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97640740 _cell_length_b 5.97650075 _cell_length_c 8.44359797 _cell_angle_alpha 90.22490450 _cell_angle_beta 89.80109724 _cell_angle_gamma 89.79608776 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrTbSbO6 _chemical_formula_sum 'Ba2 Sr2 Tb2 Sb2 O12' _cell_volume 301.58239501 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99638308 0.01523152 0.24983743 1 Ba Ba1 1 0.00361692 0.98476848 0.75016257 1 Sr Sr2 1 0.50288786 0.52531184 0.25140313 1 Sr Sr3 1 0.49711214 0.47468816 0.74859687 1 Tb Tb4 1 0.50000000 0.00000000 -0.00000000 1 Tb Tb5 1 -0.00000000 0.50000000 0.50000000 1 Sb Sb6 1 -0.00000000 0.50000000 -0.00000000 1 Sb Sb7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.21297973 0.24154961 0.97161485 1 O O9 1 0.29518174 0.73416704 0.53184162 1 O O10 1 0.78702027 0.75845039 0.02838515 1 O O11 1 0.70481826 0.26583296 0.46815838 1 O O12 1 0.26252096 0.70770716 0.96561899 1 O O13 1 0.24183847 0.21396486 0.52400596 1 O O14 1 0.73747904 0.29229284 0.03438101 1 O O15 1 0.75816153 0.78603514 0.47599404 1 O O16 1 0.45275339 0.97715988 0.26442026 1 O O17 1 0.06581906 0.49975993 0.23500917 1 O O18 1 0.54724661 0.02284012 0.73557974 1 O O19 1 0.93418094 0.50024007 0.76499083 1
2
2
# generated using pymatgen data_BaSrTbSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97650075 _cell_length_b 5.97640740 _cell_length_c 8.44359797 _cell_angle_alpha 90.19890276 _cell_angle_beta 90.22490450 _cell_angle_gamma 90.20391224 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrTbSbO6 _chemical_formula_sum 'Ba2 Sr2 Tb2 Sb2 O12' _cell_volume 301.58239486 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.01523152 0.00361692 0.24983743 1.0 Ba Ba1 1 0.98476848 0.99638308 0.75016257 1.0 Sr Sr2 1 0.52531184 0.49711214 0.25140313 1.0 Sr Sr3 1 0.47468816 0.50288786 0.74859687 1.0 Tb Tb4 1 0.00000000 0.50000000 0.00000000 1.0 Tb Tb5 1 0.50000000 0.00000000 0.50000000 1.0 Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0 Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0 O O8 1 0.24154961 0.78702027 0.97161485 1.0 O O9 1 0.73416704 0.70481826 0.53184162 1.0 O O10 1 0.75845039 0.21297973 0.02838515 1.0 O O11 1 0.26583296 0.29518174 0.46815838 1.0 O O12 1 0.70770716 0.73747904 0.96561899 1.0 O O13 1 0.21396486 0.75816153 0.52400596 1.0 O O14 1 0.29229284 0.26252096 0.03438101 1.0 O O15 1 0.78603514 0.24183847 0.47599404 1.0 O O16 1 0.97715988 0.54724661 0.26442026 1.0 O O17 1 0.49975993 0.93418094 0.23500917 1.0 O O18 1 0.02284012 0.45275339 0.73557974 1.0 O O19 1 0.50024007 0.06581906 0.76499083 1.0
797
6,437
mp-865220
-0.339145
0
Dy2CuRu
0
['Cu', 'Dy', 'Ru']
# generated using pymatgen data_Dy2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85689021 _cell_length_b 4.85689021 _cell_length_c 4.85689021 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2CuRu _chemical_formula_sum 'Dy2 Cu1 Ru1' _cell_volume 81.01395980 _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 0.75000000 0.75000000 0.75000000 1 Dy Dy1 1 0.25000000 0.25000000 0.25000000 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
225
225
# generated using pymatgen data_Dy2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86868001 _cell_length_b 6.86868001 _cell_length_c 6.86868001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2CuRu _chemical_formula_sum 'Dy8 Cu4 Ru4' _cell_volume 324.05584003 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0 Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0 Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0 Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0 Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0 Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0 Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0 Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0 Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0 Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0 Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0 Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0 Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0 Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0 Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0 Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
798
15,721
mp-13025
-0.740576
0
YbZnPd
0
['Pd', 'Yb', 'Zn']
# generated using pymatgen data_YbZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37309300 _cell_length_b 6.98836400 _cell_length_c 7.77784100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbZnPd _chemical_formula_sum 'Yb4 Zn4 Pd4' _cell_volume 237.69677637 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.51635000 0.19272900 1 Yb Yb1 1 0.75000000 0.48365000 0.80727100 1 Yb Yb2 1 0.25000000 0.01635000 0.30727100 1 Yb Yb3 1 0.75000000 0.98365000 0.69272900 1 Zn Zn4 1 0.25000000 0.66194500 0.57380600 1 Zn Zn5 1 0.75000000 0.33805500 0.42619400 1 Zn Zn6 1 0.25000000 0.16194500 0.92619400 1 Zn Zn7 1 0.75000000 0.83805500 0.07380600 1 Pd Pd8 1 0.75000000 0.71823200 0.39260500 1 Pd Pd9 1 0.25000000 0.28176800 0.60739500 1 Pd Pd10 1 0.75000000 0.21823200 0.10739500 1 Pd Pd11 1 0.25000000 0.78176800 0.89260500 1
62
62
# generated using pymatgen data_YbZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37309300 _cell_length_b 6.98836400 _cell_length_c 7.77784100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbZnPd _chemical_formula_sum 'Yb4 Zn4 Pd4' _cell_volume 237.69677637 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.51635000 0.80727100 1.0 Yb Yb1 1 0.75000000 0.48365000 0.19272900 1.0 Yb Yb2 1 0.25000000 0.01635000 0.69272900 1.0 Yb Yb3 1 0.75000000 0.98365000 0.30727100 1.0 Zn Zn4 1 0.25000000 0.66194500 0.42619400 1.0 Zn Zn5 1 0.75000000 0.33805500 0.57380600 1.0 Zn Zn6 1 0.25000000 0.16194500 0.07380600 1.0 Zn Zn7 1 0.75000000 0.83805500 0.92619400 1.0 Pd Pd8 1 0.75000000 0.71823200 0.60739500 1.0 Pd Pd9 1 0.25000000 0.28176800 0.39260500 1.0 Pd Pd10 1 0.75000000 0.21823200 0.89260500 1.0 Pd Pd11 1 0.25000000 0.78176800 0.10739500 1.0
799
6,365
mp-571275
-1.098119
0
Cs2UHg2Se5
0
['Cs', 'Hg', 'Se', 'U']
# generated using pymatgen data_Cs2UHg2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37681400 _cell_length_b 10.45064700 _cell_length_c 16.92049871 _cell_angle_alpha 65.43373524 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2UHg2Se5 _chemical_formula_sum 'Cs4 U2 Hg4 Se10' _cell_volume 703.89533175 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.68647300 0.76937800 0.94582600 1 Cs Cs1 1 0.68647300 0.23062200 0.55417400 1 Cs Cs2 1 0.31352700 0.76937800 0.44582600 1 Cs Cs3 1 0.31352700 0.23062200 0.05417400 1 U U4 1 0.79455600 0.50000000 0.75000000 1 U U5 1 0.20544400 0.50000000 0.25000000 1 Hg Hg6 1 0.37260100 0.82985800 0.70279300 1 Hg Hg7 1 0.37260100 0.17014200 0.79720700 1 Hg Hg8 1 0.62739900 0.82985800 0.20279300 1 Hg Hg9 1 0.62739900 0.17014200 0.29720700 1 Se Se10 1 0.81919700 0.21785600 0.88230300 1 Se Se11 1 0.70438300 0.55376900 0.34342000 1 Se Se12 1 0.29561700 0.44623100 0.65658000 1 Se Se13 1 0.18080300 0.78214400 0.11769700 1 Se Se14 1 0.18080300 0.21785600 0.38230300 1 Se Se15 1 0.70438300 0.44623100 0.15658000 1 Se Se16 1 0.08003200 0.00000000 0.75000000 1 Se Se17 1 0.29561700 0.55376900 0.84342000 1 Se Se18 1 0.81919700 0.78214400 0.61769700 1 Se Se19 1 0.91996800 0.00000000 0.25000000 1
13
13
# generated using pymatgen data_Cs2UHg2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.45064700 _cell_length_b 4.37681400 _cell_length_c 16.92049871 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.56626476 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2UHg2Se5 _chemical_formula_sum 'Cs4 U2 Hg4 Se10' _cell_volume 703.89533166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.76937800 0.31352700 0.05417400 1.0 Cs Cs1 1 0.23062200 0.31352700 0.44582600 1.0 Cs Cs2 1 0.76937800 0.68647300 0.55417400 1.0 Cs Cs3 1 0.23062200 0.68647300 0.94582600 1.0 U U4 1 0.50000000 0.20544400 0.25000000 1.0 U U5 1 0.50000000 0.79455600 0.75000000 1.0 Hg Hg6 1 0.82985800 0.62739900 0.29720700 1.0 Hg Hg7 1 0.17014200 0.62739900 0.20279300 1.0 Hg Hg8 1 0.82985800 0.37260100 0.79720700 1.0 Hg Hg9 1 0.17014200 0.37260100 0.70279300 1.0 Se Se10 1 0.21785600 0.18080300 0.11769700 1.0 Se Se11 1 0.55376900 0.29561700 0.65658000 1.0 Se Se12 1 0.44623100 0.70438300 0.34342000 1.0 Se Se13 1 0.78214400 0.81919700 0.88230300 1.0 Se Se14 1 0.21785600 0.81919700 0.61769700 1.0 Se Se15 1 0.44623100 0.29561700 0.84342000 1.0 Se Se16 1 0.00000000 0.91996800 0.25000000 1.0 Se Se17 1 0.55376900 0.70438300 0.15658000 1.0 Se Se18 1 0.78214400 0.18080300 0.38230300 1.0 Se Se19 1 0.00000000 0.08003200 0.75000000 1.0