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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
400 | 14,076 |
mp-1104019
| -0.924687 | 0 |
Y3Pd4
| 0 |
['Pd', 'Y']
|
# generated using pymatgen
data_Y3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90897673
_cell_length_b 7.90897673
_cell_length_c 7.90897604
_cell_angle_alpha 114.26203599
_cell_angle_beta 114.26203599
_cell_angle_gamma 114.26204452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Pd4
_chemical_formula_sum 'Y6 Pd8'
_cell_volume 294.63799352
_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 0.40436500 0.02446100 0.27519300 1
Y Y1 1 0.02446100 0.27519300 0.40436500 1
Y Y2 1 0.27519300 0.40436500 0.02446100 1
Y Y3 1 0.59563500 0.97553900 0.72480700 1
Y Y4 1 0.97553900 0.72480700 0.59563500 1
Y Y5 1 0.72480700 0.59563500 0.97553900 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.22923300 0.06328000 0.55143900 1
Pd Pd9 1 0.06328000 0.55143900 0.22923300 1
Pd Pd10 1 0.55143900 0.22923300 0.06328000 1
Pd Pd11 1 0.77076700 0.93672000 0.44856100 1
Pd Pd12 1 0.93672000 0.44856100 0.77076700 1
Pd Pd13 1 0.44856100 0.77076700 0.93672000 1
| 148 | 148 |
# generated using pymatgen
data_Y3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.28571739
_cell_length_b 13.28571739
_cell_length_c 5.78241643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Pd4
_chemical_formula_sum 'Y18 Pd24'
_cell_volume 883.91400846
_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
Y Y0 1 0.83635867 0.29281333 0.56800633 1.0
Y Y1 1 0.12312133 0.49697467 0.90133967 1.0
Y Y2 1 0.04052000 0.21021200 0.23467300 1.0
Y Y3 1 0.83030800 0.04052000 0.76532700 1.0
Y Y4 1 0.54354533 0.83635867 0.43199367 1.0
Y Y5 1 0.62614667 0.12312133 0.09866033 1.0
Y Y6 1 0.50302533 0.62614667 0.90133967 1.0
Y Y7 1 0.78978800 0.83030800 0.23467300 1.0
Y Y8 1 0.70718667 0.54354533 0.56800633 1.0
Y Y9 1 0.49697467 0.37385333 0.09866033 1.0
Y Y10 1 0.21021200 0.16969200 0.76532700 1.0
Y Y11 1 0.29281333 0.45645467 0.43199367 1.0
Y Y12 1 0.16969200 0.95948000 0.23467300 1.0
Y Y13 1 0.45645467 0.16364133 0.56800633 1.0
Y Y14 1 0.37385333 0.87687867 0.90133967 1.0
Y Y15 1 0.16364133 0.70718667 0.43199367 1.0
Y Y16 1 0.87687867 0.50302533 0.09866033 1.0
Y Y17 1 0.95948000 0.78978800 0.76532700 1.0
Pd Pd18 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd19 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd20 1 0.61458233 0.06321167 0.61465067 1.0
Pd Pd21 1 0.78196267 0.05208433 0.28131733 1.0
Pd Pd22 1 0.60345500 0.88470400 0.94798400 1.0
Pd Pd23 1 0.05208433 0.27012167 0.71868267 1.0
Pd Pd24 1 0.88470400 0.28124900 0.05201600 1.0
Pd Pd25 1 0.06321167 0.44862933 0.38534933 1.0
Pd Pd26 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd27 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd28 1 0.28124900 0.39654500 0.94798400 1.0
Pd Pd29 1 0.44862933 0.38541767 0.61465067 1.0
Pd Pd30 1 0.27012167 0.21803733 0.28131733 1.0
Pd Pd31 1 0.71875100 0.60345500 0.05201600 1.0
Pd Pd32 1 0.55137067 0.61458233 0.38534933 1.0
Pd Pd33 1 0.72987833 0.78196267 0.71868267 1.0
Pd Pd34 1 0.33333333 0.66666667 0.66666667 1.0
Pd Pd35 1 0.33333333 0.66666667 0.16666667 1.0
Pd Pd36 1 0.94791567 0.72987833 0.28131733 1.0
Pd Pd37 1 0.11529600 0.71875100 0.94798400 1.0
Pd Pd38 1 0.93678833 0.55137067 0.61465067 1.0
Pd Pd39 1 0.38541767 0.93678833 0.38534933 1.0
Pd Pd40 1 0.21803733 0.94791567 0.71868267 1.0
Pd Pd41 1 0.39654500 0.11529600 0.05201600 1.0
|
401 | 39,054 |
mp-1102432
| -1.030764 | 0.1142 |
Cu3AsO7
| 0.050753 |
['As', 'Cu', 'O']
|
# generated using pymatgen
data_Cu3AsO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25820400
_cell_length_b 5.37811694
_cell_length_c 5.64943100
_cell_angle_alpha 89.83851115
_cell_angle_beta 66.42014394
_cell_angle_gamma 89.70780513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsO7
_chemical_formula_sum 'Cu3 As1 O7'
_cell_volume 146.42008998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.36099500 0.94497400 0.39003200 1
Cu Cu1 1 0.36528800 0.44100300 0.63124900 1
Cu Cu2 1 0.36440600 0.43983500 0.13065500 1
As As3 1 0.00055200 0.97803100 0.00044100 1
O O4 1 0.08508200 0.83443600 0.70571400 1
O O5 1 0.07333700 0.80924600 0.21587200 1
O O6 1 0.20656600 0.26847600 0.44339600 1
O O7 1 0.19319100 0.26244300 0.93982600 1
O O8 1 0.52220200 0.62676700 0.32523800 1
O O9 1 0.53916300 0.58501100 0.81546100 1
O O10 1 0.66141800 0.08567800 0.11201700 1
| 1 | 1 |
# generated using pymatgen
data_Cu3AsO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25820400
_cell_length_b 5.37811694
_cell_length_c 5.64943100
_cell_angle_alpha 89.83851115
_cell_angle_beta 66.42014394
_cell_angle_gamma 89.70780513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsO7
_chemical_formula_sum 'Cu3 As1 O7'
_cell_volume 146.42009020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.36099500 0.94497400 0.39003200 1.0
Cu Cu1 1 0.36528800 0.44100300 0.63124900 1.0
Cu Cu2 1 0.36440600 0.43983500 0.13065500 1.0
As As3 1 0.00055200 0.97803100 0.00044100 1.0
O O4 1 0.08508200 0.83443600 0.70571400 1.0
O O5 1 0.07333700 0.80924600 0.21587200 1.0
O O6 1 0.20656600 0.26847600 0.44339600 1.0
O O7 1 0.19319100 0.26244300 0.93982600 1.0
O O8 1 0.52220200 0.62676700 0.32523800 1.0
O O9 1 0.53916300 0.58501100 0.81546100 1.0
O O10 1 0.66141800 0.08567800 0.11201700 1.0
|
402 | 44,649 |
mp-1174024
| -1.776199 | 0.7246 |
Li4MnCo3O8
| 0.077854 |
['Co', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li4MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92628800
_cell_length_b 5.02865800
_cell_length_c 5.14277908
_cell_angle_alpha 71.18044221
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCo3O8
_chemical_formula_sum 'Li4 Mn1 Co3 O8'
_cell_volume 145.06790083
_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 0.24772200 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.75227800 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.24772700 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.75227300 0.00000000 0.00000000 1
O O8 1 0.26378600 0.73502500 0.77008300 1
O O9 1 0.00000000 0.24748300 0.76877200 1
O O10 1 0.73621400 0.73502500 0.77008300 1
O O11 1 0.50000000 0.25607000 0.77614500 1
O O12 1 0.26378600 0.26497500 0.22991700 1
O O13 1 0.00000000 0.75251700 0.23122800 1
O O14 1 0.73621400 0.26497500 0.22991700 1
O O15 1 0.50000000 0.74393000 0.22385500 1
| 10 | 10 |
# generated using pymatgen
data_Li4MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02865800
_cell_length_b 5.92628800
_cell_length_c 5.14277908
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.81955779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCo3O8
_chemical_formula_sum 'Li4 Mn1 Co3 O8'
_cell_volume 145.06790076
_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 0.75227800 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.24772200 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.75227300 0.00000000 1.0
Co Co6 1 0.50000000 0.00000000 0.00000000 1.0
Co Co7 1 0.00000000 0.24772700 0.00000000 1.0
O O8 1 0.26497500 0.73621400 0.77008300 1.0
O O9 1 0.75251700 0.00000000 0.76877200 1.0
O O10 1 0.26497500 0.26378600 0.77008300 1.0
O O11 1 0.74393000 0.50000000 0.77614500 1.0
O O12 1 0.73502500 0.73621400 0.22991700 1.0
O O13 1 0.24748300 0.00000000 0.23122800 1.0
O O14 1 0.73502500 0.26378600 0.22991700 1.0
O O15 1 0.25607000 0.50000000 0.22385500 1.0
|
403 | 24,122 |
mp-1184409
| -0.219283 | 0 |
Gd2MgCd
| 0.006368 |
['Cd', 'Gd', 'Mg']
|
# generated using pymatgen
data_Gd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33247750
_cell_length_b 5.33247750
_cell_length_c 5.33247750
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgCd
_chemical_formula_sum 'Gd2 Mg1 Cd1'
_cell_volume 107.21908505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 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_Gd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54126200
_cell_length_b 7.54126200
_cell_length_c 7.54126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgCd
_chemical_formula_sum 'Gd8 Mg4 Cd4'
_cell_volume 428.87634045
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 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
|
404 | 24,106 |
mp-1183484
| 0.0064 | 0 |
Ca
| 0.0064 |
['Ca']
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88558224
_cell_length_b 3.88558224
_cell_length_c 12.82062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca4
_cell_volume 167.63005474
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.33333300 0.66666700 0.25000000 1
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1
Ca Ca3 1 0.66666700 0.33333300 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88558224
_cell_length_b 3.88558224
_cell_length_c 12.82062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca4
_cell_volume 167.63006152
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.66666667 0.33333333 0.75000000 1.0
|
405 | 8,308 |
mp-30714
| -0.223259 | 0 |
Tm2Zn17
| 0 |
['Tm', 'Zn']
|
# generated using pymatgen
data_Tm2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77890033
_cell_length_b 6.77890033
_cell_length_c 6.77889997
_cell_angle_alpha 82.45923000
_cell_angle_beta 82.45923000
_cell_angle_gamma 82.45923072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Zn17
_chemical_formula_sum 'Tm2 Zn17'
_cell_volume 304.08226818
_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 0.66524100 0.66524100 0.66524100 1
Tm Tm1 1 0.33475900 0.33475900 0.33475900 1
Zn Zn2 1 0.35257200 0.35257200 0.83778700 1
Zn Zn3 1 0.83778700 0.35257200 0.35257200 1
Zn Zn4 1 0.10047200 0.10047200 0.10047200 1
Zn Zn5 1 0.89952800 0.89952800 0.89952800 1
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1
Zn Zn8 1 0.50000000 0.00000000 0.00000000 1
Zn Zn9 1 0.29902900 0.70097100 0.00000000 1
Zn Zn10 1 0.70097100 0.00000000 0.29902900 1
Zn Zn11 1 0.00000000 0.29902900 0.70097100 1
Zn Zn12 1 0.70097100 0.29902900 0.00000000 1
Zn Zn13 1 0.29902900 0.00000000 0.70097100 1
Zn Zn14 1 0.00000000 0.70097100 0.29902900 1
Zn Zn15 1 0.16221300 0.64742800 0.64742800 1
Zn Zn16 1 0.64742800 0.64742800 0.16221300 1
Zn Zn17 1 0.64742800 0.16221300 0.64742800 1
Zn Zn18 1 0.35257200 0.83778700 0.35257200 1
| 166 | 166 |
# generated using pymatgen
data_Tm2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93565185
_cell_length_b 8.93565185
_cell_length_c 13.19256508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Zn17
_chemical_formula_sum 'Tm6 Zn51'
_cell_volume 912.24681506
_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
Tm Tm0 1 0.33333333 0.66666667 0.33190767 1.0
Tm Tm1 1 0.33333333 0.66666667 0.00142567 1.0
Tm Tm2 1 0.00000000 0.00000000 0.66524100 1.0
Tm Tm3 1 0.00000000 0.00000000 0.33475900 1.0
Tm Tm4 1 0.66666667 0.33333333 0.99857433 1.0
Tm Tm5 1 0.66666667 0.33333333 0.66809233 1.0
Zn Zn6 1 0.17159500 0.34319000 0.18097700 1.0
Zn Zn7 1 0.65681000 0.82840500 0.18097700 1.0
Zn Zn8 1 0.33333333 0.66666667 0.76713867 1.0
Zn Zn9 1 0.33333333 0.66666667 0.56619467 1.0
Zn Zn10 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn11 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn12 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn13 1 0.96569567 0.33333333 0.33333333 1.0
Zn Zn14 1 0.70097100 0.70097100 0.00000000 1.0
Zn Zn15 1 0.00000000 0.29902900 0.00000000 1.0
Zn Zn16 1 0.36763767 0.33333333 0.33333333 1.0
Zn Zn17 1 0.29902900 0.29902900 0.00000000 1.0
Zn Zn18 1 0.00000000 0.70097100 0.00000000 1.0
Zn Zn19 1 0.00985667 0.50492833 0.15235633 1.0
Zn Zn20 1 0.49507167 0.99014333 0.15235633 1.0
Zn Zn21 1 0.49507167 0.50492833 0.15235633 1.0
Zn Zn22 1 0.17159500 0.82840500 0.18097700 1.0
Zn Zn23 1 0.83826167 0.67652333 0.51431033 1.0
Zn Zn24 1 0.32347667 0.16173833 0.51431033 1.0
Zn Zn25 1 0.00000000 0.00000000 0.10047200 1.0
Zn Zn26 1 0.00000000 0.00000000 0.89952800 1.0
Zn Zn27 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn28 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn29 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn30 1 0.63236233 0.66666667 0.66666667 1.0
Zn Zn31 1 0.36763767 0.03430433 0.33333333 1.0
Zn Zn32 1 0.66666667 0.63236233 0.33333333 1.0
Zn Zn33 1 0.03430433 0.66666667 0.66666667 1.0
Zn Zn34 1 0.96569567 0.63236233 0.33333333 1.0
Zn Zn35 1 0.66666667 0.03430433 0.33333333 1.0
Zn Zn36 1 0.67652333 0.83826167 0.48568967 1.0
Zn Zn37 1 0.16173833 0.32347667 0.48568967 1.0
Zn Zn38 1 0.16173833 0.83826167 0.48568967 1.0
Zn Zn39 1 0.83826167 0.16173833 0.51431033 1.0
Zn Zn40 1 0.50492833 0.00985667 0.84764367 1.0
Zn Zn41 1 0.99014333 0.49507167 0.84764367 1.0
Zn Zn42 1 0.66666667 0.33333333 0.43380533 1.0
Zn Zn43 1 0.66666667 0.33333333 0.23286133 1.0
Zn Zn44 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn45 1 0.16666667 0.83333333 0.83333333 1.0
Zn Zn46 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn47 1 0.29902900 0.00000000 0.00000000 1.0
Zn Zn48 1 0.03430433 0.36763767 0.66666667 1.0
Zn Zn49 1 0.33333333 0.96569567 0.66666667 1.0
Zn Zn50 1 0.70097100 0.00000000 0.00000000 1.0
Zn Zn51 1 0.63236233 0.96569567 0.66666667 1.0
Zn Zn52 1 0.33333333 0.36763767 0.66666667 1.0
Zn Zn53 1 0.34319000 0.17159500 0.81902300 1.0
Zn Zn54 1 0.82840500 0.65681000 0.81902300 1.0
Zn Zn55 1 0.82840500 0.17159500 0.81902300 1.0
Zn Zn56 1 0.50492833 0.49507167 0.84764367 1.0
|
406 | 16,637 |
mp-1205711
| -0.690376 | 0 |
La2Ru2I
| 0 |
['I', 'La', 'Ru']
|
# generated using pymatgen
data_La2Ru2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35010127
_cell_length_b 4.35010127
_cell_length_c 17.77415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998892
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ru2I
_chemical_formula_sum 'La4 Ru4 I2'
_cell_volume 291.28512365
_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 0.10600100 1
La La1 1 0.00000000 0.00000000 0.89399900 1
La La2 1 0.00000000 0.00000000 0.60600100 1
La La3 1 0.00000000 0.00000000 0.39399900 1
Ru Ru4 1 0.33333300 0.66666700 0.50532500 1
Ru Ru5 1 0.66666700 0.33333300 0.49467500 1
Ru Ru6 1 0.66666700 0.33333300 0.00532500 1
Ru Ru7 1 0.33333300 0.66666700 0.99467500 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_La2Ru2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35010127
_cell_length_b 4.35010127
_cell_length_c 17.77415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ru2I
_chemical_formula_sum 'La4 Ru4 I2'
_cell_volume 291.28509091
_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 0.10600100 1.0
La La1 1 0.00000000 0.00000000 0.89399900 1.0
La La2 1 0.00000000 0.00000000 0.60600100 1.0
La La3 1 0.00000000 0.00000000 0.39399900 1.0
Ru Ru4 1 0.33333333 0.66666667 0.50532500 1.0
Ru Ru5 1 0.66666667 0.33333333 0.49467500 1.0
Ru Ru6 1 0.66666667 0.33333333 0.00532500 1.0
Ru Ru7 1 0.33333333 0.66666667 0.99467500 1.0
I I8 1 0.33333333 0.66666667 0.25000000 1.0
I I9 1 0.66666667 0.33333333 0.75000000 1.0
|
407 | 9,173 |
mp-1222353
| -1.771844 | 0.0435 |
LiMnRhO4
| 0 |
['Li', 'Mn', 'O', 'Rh']
|
# generated using pymatgen
data_LiMnRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97515358
_cell_length_b 5.97515358
_cell_length_c 5.97515358
_cell_angle_alpha 120.99458813
_cell_angle_beta 118.41859204
_cell_angle_gamma 90.52330497
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnRhO4
_chemical_formula_sum 'Li2 Mn2 Rh2 O8'
_cell_volume 151.41294369
_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 0.12526700 0.87526700 0.25000000 1
Li Li1 1 0.87473300 0.12473300 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.72170300 0.25569600 0.46600700 1
O O7 1 0.28969000 0.25569600 0.03399300 1
O O8 1 0.73104100 0.24986400 0.01882400 1
O O9 1 0.73104100 0.71221700 0.48117600 1
O O10 1 0.27829700 0.74430400 0.53399300 1
O O11 1 0.71031000 0.74430400 0.96600700 1
O O12 1 0.26895900 0.75013600 0.98117600 1
O O13 1 0.26895900 0.28778300 0.51882400 1
| 74 | 74 |
# generated using pymatgen
data_LiMnRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88510400
_cell_length_b 6.11740400
_cell_length_c 8.41146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnRhO4
_chemical_formula_sum 'Li4 Mn4 Rh4 O16'
_cell_volume 302.82588791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.75000000 0.37526700 1.0
Li Li1 1 0.50000000 0.25000000 0.62473300 1.0
Li Li2 1 0.00000000 0.25000000 0.87526700 1.0
Li Li3 1 0.00000000 0.75000000 0.12473300 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh10 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.50000000 0.96600700 0.75569600 1.0
O O13 1 0.00000000 0.03399300 0.25569600 1.0
O O14 1 0.76882350 0.25000000 0.48104050 1.0
O O15 1 0.23117650 0.25000000 0.48104050 1.0
O O16 1 0.50000000 0.03399300 0.24430400 1.0
O O17 1 0.00000000 0.96600700 0.74430400 1.0
O O18 1 0.23117650 0.75000000 0.51895950 1.0
O O19 1 0.76882350 0.75000000 0.51895950 1.0
O O20 1 0.00000000 0.46600700 0.25569600 1.0
O O21 1 0.50000000 0.53399300 0.75569600 1.0
O O22 1 0.26882350 0.75000000 0.98104050 1.0
O O23 1 0.73117650 0.75000000 0.98104050 1.0
O O24 1 0.00000000 0.53399300 0.74430400 1.0
O O25 1 0.50000000 0.46600700 0.24430400 1.0
O O26 1 0.73117650 0.25000000 0.01895950 1.0
O O27 1 0.26882350 0.25000000 0.01895950 1.0
|
408 | 13,397 |
mp-639863
| -0.807328 | 0 |
CeGaPd2
| 0 |
['Ce', 'Ga', 'Pd']
|
# generated using pymatgen
data_CeGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75923200
_cell_length_b 7.09335000
_cell_length_c 7.65134100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaPd2
_chemical_formula_sum 'Ce4 Ga4 Pd8'
_cell_volume 312.57448242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.84454900 0.25000000 0.46569800 1
Ce Ce1 1 0.15545100 0.75000000 0.53430200 1
Ce Ce2 1 0.34454900 0.75000000 0.03430200 1
Ce Ce3 1 0.65545100 0.25000000 0.96569800 1
Ga Ga4 1 0.65292500 0.75000000 0.38190900 1
Ga Ga5 1 0.34707500 0.25000000 0.61809100 1
Ga Ga6 1 0.84707500 0.75000000 0.88190900 1
Ga Ga7 1 0.15292500 0.25000000 0.11809100 1
Pd Pd8 1 0.91346100 0.55046500 0.17924700 1
Pd Pd9 1 0.58653900 0.94953500 0.67924700 1
Pd Pd10 1 0.58653900 0.55046500 0.67924700 1
Pd Pd11 1 0.41346100 0.44953500 0.32075300 1
Pd Pd12 1 0.41346100 0.05046500 0.32075300 1
Pd Pd13 1 0.91346100 0.94953500 0.17924700 1
Pd Pd14 1 0.08653900 0.05046500 0.82075300 1
Pd Pd15 1 0.08653900 0.44953500 0.82075300 1
| 62 | 62 |
# generated using pymatgen
data_CeGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75923200
_cell_length_b 7.09335000
_cell_length_c 7.65134100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaPd2
_chemical_formula_sum 'Ce4 Ga4 Pd8'
_cell_volume 312.57448242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.84454900 0.25000000 0.53430200 1.0
Ce Ce1 1 0.15545100 0.75000000 0.46569800 1.0
Ce Ce2 1 0.34454900 0.75000000 0.96569800 1.0
Ce Ce3 1 0.65545100 0.25000000 0.03430200 1.0
Ga Ga4 1 0.65292500 0.75000000 0.61809100 1.0
Ga Ga5 1 0.34707500 0.25000000 0.38190900 1.0
Ga Ga6 1 0.84707500 0.75000000 0.11809100 1.0
Ga Ga7 1 0.15292500 0.25000000 0.88190900 1.0
Pd Pd8 1 0.91346100 0.55046500 0.82075300 1.0
Pd Pd9 1 0.58653900 0.94953500 0.32075300 1.0
Pd Pd10 1 0.58653900 0.55046500 0.32075300 1.0
Pd Pd11 1 0.41346100 0.44953500 0.67924700 1.0
Pd Pd12 1 0.41346100 0.05046500 0.67924700 1.0
Pd Pd13 1 0.91346100 0.94953500 0.82075300 1.0
Pd Pd14 1 0.08653900 0.05046500 0.17924700 1.0
Pd Pd15 1 0.08653900 0.44953500 0.17924700 1.0
|
409 | 12,034 |
mp-1078586
| -0.321671 | 0 |
UGaCo
| 0 |
['Co', 'Ga', 'U']
|
# generated using pymatgen
data_UGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96341500
_cell_length_b 6.62326684
_cell_length_c 6.60834318
_cell_angle_alpha 120.07472791
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaCo
_chemical_formula_sum 'U3 Ga3 Co3'
_cell_volume 150.11963548
_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
U U0 1 0.50000000 0.57997800 0.00000000 1
U U1 1 0.50000000 0.42095800 0.42007800 1
U U2 1 0.50000000 0.00088100 0.57992200 1
Ga Ga3 1 0.00000000 0.23695100 0.00000000 1
Ga Ga4 1 0.00000000 0.76220400 0.76117500 1
Ga Ga5 1 0.00000000 0.00102900 0.23882500 1
Co Co6 1 0.00000000 0.33182800 0.66565000 1
Co Co7 1 0.00000000 0.66617800 0.33435000 1
Co Co8 1 0.50000000 0.99989400 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_UGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60834340
_cell_length_b 6.60834340
_cell_length_c 3.96341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaCo
_chemical_formula_sum 'U3 Ga3 Co3'
_cell_volume 149.89439242
_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
U U0 1 0.57950950 0.57950950 0.50000000 1.0
U U1 1 0.42049050 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.42049050 0.50000000 1.0
Ga Ga3 1 0.23648250 0.23648250 0.00000000 1.0
Ga Ga4 1 0.76351750 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.76351750 0.00000000 1.0
Co Co6 1 0.33333333 0.66666667 0.00000000 1.0
Co Co7 1 0.66666667 0.33333333 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
|
410 | 29,682 |
mp-1212203
| -0.777738 | 0 |
Ho5SbPd2
| 0.018563 |
['Ho', 'Pd', 'Sb']
|
# generated using pymatgen
data_Ho5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73311131
_cell_length_b 8.73311131
_cell_length_c 8.73311131
_cell_angle_alpha 127.47576165
_cell_angle_beta 127.47576165
_cell_angle_gamma 77.47582595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5SbPd2
_chemical_formula_sum 'Ho10 Sb2 Pd4'
_cell_volume 406.86927607
_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 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1
Ho Ho2 1 0.79916100 0.29916100 0.81346800 1
Ho Ho3 1 0.20083900 0.70083900 0.18653200 1
Ho Ho4 1 0.48569300 0.98569300 0.18653200 1
Ho Ho5 1 0.29916100 0.48569300 0.50000000 1
Ho Ho6 1 0.01430700 0.20083900 0.50000000 1
Ho Ho7 1 0.51430700 0.01430700 0.81346800 1
Ho Ho8 1 0.70083900 0.51430700 0.50000000 1
Ho Ho9 1 0.98569300 0.79916100 0.50000000 1
Sb Sb10 1 0.25000000 0.25000000 0.00000000 1
Sb Sb11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13733800 0.63733800 0.77467600 1
Pd Pd13 1 0.86266200 0.36266200 0.22532400 1
Pd Pd14 1 0.63733800 0.86266200 0.50000000 1
Pd Pd15 1 0.36266200 0.13733800 0.50000000 1
| 140 | 140 |
# generated using pymatgen
data_Ho5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72842600
_cell_length_b 7.72842600
_cell_length_c 13.62394200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5SbPd2
_chemical_formula_sum 'Ho20 Sb4 Pd8'
_cell_volume 813.73855262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.65673400 0.15673400 0.35757300 1.0
Ho Ho3 1 0.84326600 0.34326600 0.14242700 1.0
Ho Ho4 1 0.34326600 0.84326600 0.35757300 1.0
Ho Ho5 1 0.15673400 0.34326600 0.35757300 1.0
Ho Ho6 1 0.65673400 0.84326600 0.14242700 1.0
Ho Ho7 1 0.15673400 0.65673400 0.14242700 1.0
Ho Ho8 1 0.34326600 0.15673400 0.14242700 1.0
Ho Ho9 1 0.84326600 0.65673400 0.35757300 1.0
Ho Ho10 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho11 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho12 1 0.15673400 0.65673400 0.85757300 1.0
Ho Ho13 1 0.34326600 0.84326600 0.64242700 1.0
Ho Ho14 1 0.84326600 0.34326600 0.85757300 1.0
Ho Ho15 1 0.65673400 0.84326600 0.85757300 1.0
Ho Ho16 1 0.15673400 0.34326600 0.64242700 1.0
Ho Ho17 1 0.65673400 0.15673400 0.64242700 1.0
Ho Ho18 1 0.84326600 0.65673400 0.64242700 1.0
Ho Ho19 1 0.34326600 0.15673400 0.85757300 1.0
Sb Sb20 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb21 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb22 1 0.50000000 0.50000000 0.75000000 1.0
Sb Sb23 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd24 1 0.13733800 0.63733800 0.50000000 1.0
Pd Pd25 1 0.86266200 0.36266200 0.50000000 1.0
Pd Pd26 1 0.63733800 0.86266200 0.50000000 1.0
Pd Pd27 1 0.36266200 0.13733800 0.50000000 1.0
Pd Pd28 1 0.63733800 0.13733800 0.00000000 1.0
Pd Pd29 1 0.36266200 0.86266200 0.00000000 1.0
Pd Pd30 1 0.13733800 0.36266200 0.00000000 1.0
Pd Pd31 1 0.86266200 0.63733800 0.00000000 1.0
|
411 | 39,722 |
mp-1223437
| -0.476077 | 0 |
La2Ga7Co
| 0.053427 |
['Co', 'Ga', 'La']
|
# generated using pymatgen
data_La2Ga7Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29021700
_cell_length_b 4.29021700
_cell_length_c 10.67022700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga7Co
_chemical_formula_sum 'La2 Ga7 Co1'
_cell_volume 196.39579170
_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 0.50000000 0.00000000 0.75681200 1
La La1 1 0.00000000 0.50000000 0.24318800 1
Ga Ga2 1 0.00000000 0.50000000 0.87991000 1
Ga Ga3 1 0.50000000 0.00000000 0.35910900 1
Ga Ga4 1 0.50000000 0.00000000 0.12009000 1
Ga Ga5 1 0.00000000 0.50000000 0.64089100 1
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
| 115 | 115 |
# generated using pymatgen
data_La2Ga7Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29021700
_cell_length_b 4.29021700
_cell_length_c 10.67022700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga7Co
_chemical_formula_sum 'La2 Ga7 Co1'
_cell_volume 196.39579170
_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 0.50000000 0.00000000 0.75681200 1.0
La La1 1 0.00000000 0.50000000 0.24318800 1.0
Ga Ga2 1 0.00000000 0.50000000 0.87991000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.35910900 1.0
Ga Ga4 1 0.50000000 0.00000000 0.12009000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.64089100 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1.0
Co Co9 1 0.50000000 0.50000000 0.00000000 1.0
|
412 | 43,373 |
mp-755127
| -1.074027 | 0 |
Ag2GeO4
| 0.070505 |
['Ag', 'Ge', 'O']
|
# generated using pymatgen
data_Ag2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98276261
_cell_length_b 6.74304438
_cell_length_c 6.02551270
_cell_angle_alpha 77.16544401
_cell_angle_beta 55.44642748
_cell_angle_gamma 47.38812851
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeO4
_chemical_formula_sum 'Ag4 Ge2 O8'
_cell_volume 189.45491825
_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
Ag Ag0 1 0.40578300 0.09421700 0.40578300 1
Ag Ag1 1 0.09421700 0.40578300 0.09421700 1
Ag Ag2 1 0.84421700 0.15578300 0.84421700 1
Ag Ag3 1 0.15578300 0.84421700 0.15578300 1
Ge Ge4 1 0.50000000 0.50000000 0.50000000 1
Ge Ge5 1 0.75000000 0.75000000 0.75000000 1
O O6 1 0.48009800 0.36357500 0.30241900 1
O O7 1 0.85390900 0.30241900 0.36357500 1
O O8 1 0.36357500 0.48009800 0.85390900 1
O O9 1 0.30241900 0.85390900 0.48009800 1
O O10 1 0.94758100 0.39609100 0.76990200 1
O O11 1 0.88642500 0.76990200 0.39609100 1
O O12 1 0.39609100 0.94758100 0.88642500 1
O O13 1 0.76990200 0.88642500 0.94758100 1
| 70 | 70 |
# generated using pymatgen
data_Ag2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00848600
_cell_length_b 10.44630600
_cell_length_c 12.07363600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeO4
_chemical_formula_sum 'Ag16 Ge8 O32'
_cell_volume 757.81967320
_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
Ag Ag0 1 0.25000000 0.09421700 0.25000000 1.0
Ag Ag1 1 0.25000000 0.40578300 0.25000000 1.0
Ag Ag2 1 0.00000000 0.15578300 0.00000000 1.0
Ag Ag3 1 0.50000000 0.34421700 0.00000000 1.0
Ag Ag4 1 0.25000000 0.59421700 0.75000000 1.0
Ag Ag5 1 0.25000000 0.90578300 0.75000000 1.0
Ag Ag6 1 0.00000000 0.65578300 0.50000000 1.0
Ag Ag7 1 0.50000000 0.84421700 0.50000000 1.0
Ag Ag8 1 0.75000000 0.09421700 0.75000000 1.0
Ag Ag9 1 0.75000000 0.40578300 0.75000000 1.0
Ag Ag10 1 0.50000000 0.15578300 0.50000000 1.0
Ag Ag11 1 0.00000000 0.34421700 0.50000000 1.0
Ag Ag12 1 0.75000000 0.59421700 0.25000000 1.0
Ag Ag13 1 0.75000000 0.90578300 0.25000000 1.0
Ag Ag14 1 0.50000000 0.65578300 0.00000000 1.0
Ag Ag15 1 0.00000000 0.84421700 0.00000000 1.0
Ge Ge16 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge17 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge18 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge20 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge21 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge22 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge23 1 0.25000000 0.75000000 0.25000000 1.0
O O24 1 0.33299700 0.10874150 0.07816350 1.0
O O25 1 0.33299700 0.39125850 0.42183650 1.0
O O26 1 0.16700300 0.39125850 0.07816350 1.0
O O27 1 0.16700300 0.10874150 0.42183650 1.0
O O28 1 0.58299700 0.14125850 0.32816350 1.0
O O29 1 0.58299700 0.35874150 0.17183650 1.0
O O30 1 0.91700300 0.35874150 0.32816350 1.0
O O31 1 0.91700300 0.14125850 0.17183650 1.0
O O32 1 0.33299700 0.60874150 0.57816350 1.0
O O33 1 0.33299700 0.89125850 0.92183650 1.0
O O34 1 0.16700300 0.89125850 0.57816350 1.0
O O35 1 0.16700300 0.60874150 0.92183650 1.0
O O36 1 0.58299700 0.64125850 0.82816350 1.0
O O37 1 0.58299700 0.85874150 0.67183650 1.0
O O38 1 0.91700300 0.85874150 0.82816350 1.0
O O39 1 0.91700300 0.64125850 0.67183650 1.0
O O40 1 0.83299700 0.10874150 0.57816350 1.0
O O41 1 0.83299700 0.39125850 0.92183650 1.0
O O42 1 0.66700300 0.39125850 0.57816350 1.0
O O43 1 0.66700300 0.10874150 0.92183650 1.0
O O44 1 0.08299700 0.14125850 0.82816350 1.0
O O45 1 0.08299700 0.35874150 0.67183650 1.0
O O46 1 0.41700300 0.35874150 0.82816350 1.0
O O47 1 0.41700300 0.14125850 0.67183650 1.0
O O48 1 0.83299700 0.60874150 0.07816350 1.0
O O49 1 0.83299700 0.89125850 0.42183650 1.0
O O50 1 0.66700300 0.89125850 0.07816350 1.0
O O51 1 0.66700300 0.60874150 0.42183650 1.0
O O52 1 0.08299700 0.64125850 0.32816350 1.0
O O53 1 0.08299700 0.85874150 0.17183650 1.0
O O54 1 0.41700300 0.85874150 0.32816350 1.0
O O55 1 0.41700300 0.64125850 0.17183650 1.0
|
413 | 25,869 |
mp-29882
| -1.48328 | 1.6597 |
CsPdCl3
| 0.009718 |
['Cl', 'Cs', 'Pd']
|
# generated using pymatgen
data_CsPdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94113911
_cell_length_b 9.94113911
_cell_length_c 9.94113911
_cell_angle_alpha 124.74724088
_cell_angle_beta 115.07152322
_cell_angle_gamma 90.36059420
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdCl3
_chemical_formula_sum 'Cs4 Pd4 Cl12'
_cell_volume 689.46796550
_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 0.17553700 0.42553700 0.25000000 1
Cs Cs1 1 0.82446300 0.07446300 0.25000000 1
Cs Cs2 1 0.82446300 0.57446300 0.75000000 1
Cs Cs3 1 0.17553700 0.92553700 0.75000000 1
Pd Pd4 1 0.59469600 0.94840400 0.64629200 1
Pd Pd5 1 0.40530400 0.05159600 0.35370800 1
Pd Pd6 1 0.69788900 0.55159600 0.14629200 1
Pd Pd7 1 0.30211100 0.44840400 0.85370800 1
Cl Cl8 1 0.66649400 0.10378200 0.56271100 1
Cl Cl9 1 0.33350600 0.89621800 0.43728900 1
Cl Cl10 1 0.45892900 0.39621800 0.06271100 1
Cl Cl11 1 0.54107100 0.60378200 0.93728900 1
Cl Cl12 1 0.85326700 0.00399800 0.84927000 1
Cl Cl13 1 0.14673300 0.99600200 0.15073000 1
Cl Cl14 1 0.84527200 0.49600200 0.34927000 1
Cl Cl15 1 0.15472800 0.50399800 0.65073000 1
Cl Cl16 1 0.07527100 0.29294500 0.78232700 1
Cl Cl17 1 0.92472900 0.70705500 0.21767300 1
Cl Cl18 1 0.48938200 0.20705500 0.28232700 1
Cl Cl19 1 0.51061800 0.79294500 0.71767300 1
| 72 | 72 |
# generated using pymatgen
data_CsPdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21949200
_cell_length_b 10.67227200
_cell_length_c 14.01458400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdCl3
_chemical_formula_sum 'Cs8 Pd8 Cl24'
_cell_volume 1378.93593197
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.00000000 0.17553700 1.0
Cs Cs1 1 0.25000000 0.00000000 0.82446300 1.0
Cs Cs2 1 0.75000000 0.00000000 0.82446300 1.0
Cs Cs3 1 0.75000000 0.00000000 0.17553700 1.0
Cs Cs4 1 0.75000000 0.50000000 0.67553700 1.0
Cs Cs5 1 0.75000000 0.50000000 0.32446300 1.0
Cs Cs6 1 0.25000000 0.50000000 0.32446300 1.0
Cs Cs7 1 0.25000000 0.50000000 0.67553700 1.0
Pd Pd8 1 0.50000000 0.14629200 0.44840400 1.0
Pd Pd9 1 0.50000000 0.85370800 0.55159600 1.0
Pd Pd10 1 0.00000000 0.14629200 0.55159600 1.0
Pd Pd11 1 0.00000000 0.85370800 0.44840400 1.0
Pd Pd12 1 0.00000000 0.64629200 0.94840400 1.0
Pd Pd13 1 0.00000000 0.35370800 0.05159600 1.0
Pd Pd14 1 0.50000000 0.64629200 0.05159600 1.0
Pd Pd15 1 0.50000000 0.35370800 0.94840400 1.0
Cl Cl16 1 0.50000000 0.06271150 0.60378250 1.0
Cl Cl17 1 0.50000000 0.93728850 0.39621750 1.0
Cl Cl18 1 0.00000000 0.06271150 0.39621750 1.0
Cl Cl19 1 0.00000000 0.93728850 0.60378250 1.0
Cl Cl20 1 0.50000000 0.34926950 0.50399750 1.0
Cl Cl21 1 0.50000000 0.65073050 0.49600250 1.0
Cl Cl22 1 0.00000000 0.34926950 0.49600250 1.0
Cl Cl23 1 0.00000000 0.65073050 0.50399750 1.0
Cl Cl24 1 0.00000000 0.78232650 0.29294450 1.0
Cl Cl25 1 0.00000000 0.21767350 0.70705550 1.0
Cl Cl26 1 0.50000000 0.78232650 0.70705550 1.0
Cl Cl27 1 0.50000000 0.21767350 0.29294450 1.0
Cl Cl28 1 0.00000000 0.56271150 0.10378250 1.0
Cl Cl29 1 0.00000000 0.43728850 0.89621750 1.0
Cl Cl30 1 0.50000000 0.56271150 0.89621750 1.0
Cl Cl31 1 0.50000000 0.43728850 0.10378250 1.0
Cl Cl32 1 0.00000000 0.84926950 0.00399750 1.0
Cl Cl33 1 0.00000000 0.15073050 0.99600250 1.0
Cl Cl34 1 0.50000000 0.84926950 0.99600250 1.0
Cl Cl35 1 0.50000000 0.15073050 0.00399750 1.0
Cl Cl36 1 0.50000000 0.28232650 0.79294450 1.0
Cl Cl37 1 0.50000000 0.71767350 0.20705550 1.0
Cl Cl38 1 0.00000000 0.28232650 0.20705550 1.0
Cl Cl39 1 0.00000000 0.71767350 0.79294450 1.0
|
414 | 19,634 |
mp-1206125
| -0.957865 | 0 |
Sm(PPd)2
| 0 |
['P', 'Pd', 'Sm']
|
# generated using pymatgen
data_Sm(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78014467
_cell_length_b 5.78014467
_cell_length_c 5.78014467
_cell_angle_alpha 138.04248057
_cell_angle_beta 138.04248057
_cell_angle_gamma 60.83794386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(PPd)2
_chemical_formula_sum 'Sm1 P2 Pd2'
_cell_volume 85.38404579
_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 0.00000000 0.00000000 0.00000000 1
P P1 1 0.38795900 0.38795900 0.00000000 1
P P2 1 0.61204100 0.61204100 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Sm(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13883600
_cell_length_b 4.13883600
_cell_length_c 9.96897000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(PPd)2
_chemical_formula_sum 'Sm2 P4 Pd4'
_cell_volume 170.76809136
_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 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.61204100 1.0
P P3 1 0.50000000 0.50000000 0.88795900 1.0
P P4 1 0.50000000 0.50000000 0.11204100 1.0
P P5 1 0.00000000 0.00000000 0.38795900 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
415 | 22,119 |
mp-1187928
| -0.368041 | 0 |
Yb2ZnAg
| 0.002794 |
['Ag', 'Yb', 'Zn']
|
# generated using pymatgen
data_Yb2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15100420
_cell_length_b 5.15100420
_cell_length_c 5.15100420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ZnAg
_chemical_formula_sum 'Yb2 Zn1 Ag1'
_cell_volume 96.64084402
_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
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_Yb2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28462000
_cell_length_b 7.28462000
_cell_length_c 7.28462000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ZnAg
_chemical_formula_sum 'Yb8 Zn4 Ag4'
_cell_volume 386.56337600
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
416 | 23,834 |
mp-32884
| -0.216925 | 1.3054 |
Ag2S
| 0.005756 |
['Ag', 'S']
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145700
_cell_length_b 4.26353069
_cell_length_c 7.67964881
_cell_angle_alpha 89.14850503
_cell_angle_beta 89.59711731
_cell_angle_gamma 68.38104042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 129.09186767
_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
Ag Ag0 1 0.76346100 0.72058500 0.73929000 1
Ag Ag1 1 0.36951700 0.32135300 0.97110200 1
Ag Ag2 1 0.15425300 0.11919500 0.50659300 1
Ag Ag3 1 0.75515300 0.71446500 0.23819100 1
S S4 1 0.54336100 0.51098100 0.49255500 1
S S5 1 0.97675500 0.92592000 0.98977100 1
| 2 | 2 |
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145700
_cell_length_b 4.26353069
_cell_length_c 7.67964881
_cell_angle_alpha 89.14850503
_cell_angle_beta 89.59711731
_cell_angle_gamma 68.38104042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 129.09186770
_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
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.10945900 0.10290250 0.72993900 1.0
Ag Ag2 1 0.89054100 0.89709750 0.27006100 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.28330300 0.29253050 0.25139200 1.0
S S5 1 0.71669700 0.70746950 0.74860800 1.0
|
417 | 27,996 |
mvc-2250
| -1.305267 | 0 |
YCu3(NiO3)4
| 0.012905 |
['Cu', 'Ni', 'O', 'Y']
|
# generated using pymatgen
data_YCu3(NiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29935620
_cell_length_b 6.29935620
_cell_length_c 6.29935620
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu3(NiO3)4
_chemical_formula_sum 'Y1 Cu3 Ni4 O12'
_cell_volume 192.42726594
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.30607400 0.13754500 0.83147000 1
O O9 1 0.69392600 0.86245500 0.16853000 1
O O10 1 0.69392600 0.52539600 0.83147000 1
O O11 1 0.47460400 0.16853000 0.30607400 1
O O12 1 0.16853000 0.30607400 0.47460400 1
O O13 1 0.83147000 0.30607400 0.13754500 1
O O14 1 0.86245500 0.16853000 0.69392600 1
O O15 1 0.83147000 0.69392600 0.52539600 1
O O16 1 0.30607400 0.47460400 0.16853000 1
O O17 1 0.52539600 0.83147000 0.69392600 1
O O18 1 0.16853000 0.69392600 0.86245500 1
O O19 1 0.13754500 0.83147000 0.30607400 1
| 204 | 204 |
# generated using pymatgen
data_YCu3(NiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27387000
_cell_length_b 7.27387000
_cell_length_c 7.27387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu3(NiO3)4
_chemical_formula_sum 'Y2 Cu6 Ni8 O24'
_cell_volume 384.85453124
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni12 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni14 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.50000000 0.80607450 0.33147050 1.0
O O17 1 0.00000000 0.69392550 0.16852950 1.0
O O18 1 0.50000000 0.19392550 0.33147050 1.0
O O19 1 0.30607450 0.16852950 0.00000000 1.0
O O20 1 0.16852950 0.00000000 0.30607450 1.0
O O21 1 0.33147050 0.50000000 0.80607450 1.0
O O22 1 0.69392550 0.16852950 0.00000000 1.0
O O23 1 0.33147050 0.50000000 0.19392550 1.0
O O24 1 0.00000000 0.30607450 0.16852950 1.0
O O25 1 0.19392550 0.33147050 0.50000000 1.0
O O26 1 0.16852950 0.00000000 0.69392550 1.0
O O27 1 0.80607450 0.33147050 0.50000000 1.0
O O28 1 0.00000000 0.30607450 0.83147050 1.0
O O29 1 0.50000000 0.19392550 0.66852950 1.0
O O30 1 0.00000000 0.69392550 0.83147050 1.0
O O31 1 0.80607450 0.66852950 0.50000000 1.0
O O32 1 0.66852950 0.50000000 0.80607450 1.0
O O33 1 0.83147050 0.00000000 0.30607450 1.0
O O34 1 0.19392550 0.66852950 0.50000000 1.0
O O35 1 0.83147050 0.00000000 0.69392550 1.0
O O36 1 0.50000000 0.80607450 0.66852950 1.0
O O37 1 0.69392550 0.83147050 0.00000000 1.0
O O38 1 0.66852950 0.50000000 0.19392550 1.0
O O39 1 0.30607450 0.83147050 0.00000000 1.0
|
418 | 35,732 |
mp-1220988
| -0.655458 | 0.6507 |
NaTl3S2
| 0.035877 |
['Na', 'S', 'Tl']
|
# generated using pymatgen
data_NaTl3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29341600
_cell_length_b 7.30850800
_cell_length_c 12.37711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3S2
_chemical_formula_sum 'Na2 Tl6 S4'
_cell_volume 388.37471521
_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 0.75000000 0.57580500 0.10902100 1
Na Na1 1 0.75000000 0.07580500 0.39097900 1
Tl Tl2 1 0.25000000 0.59370700 0.36696000 1
Tl Tl3 1 0.25000000 0.09370700 0.13304000 1
Tl Tl4 1 0.75000000 0.40085600 0.62188700 1
Tl Tl5 1 0.75000000 0.90085600 0.87811300 1
Tl Tl6 1 0.25000000 0.43149200 0.87251600 1
Tl Tl7 1 0.25000000 0.93149200 0.62748400 1
S S8 1 0.25000000 0.75017900 0.02044000 1
S S9 1 0.25000000 0.25017900 0.47956000 1
S S10 1 0.75000000 0.24796100 0.99983500 1
S S11 1 0.75000000 0.74796100 0.50016500 1
| 26 | 26 |
# generated using pymatgen
data_NaTl3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29341600
_cell_length_b 7.30850800
_cell_length_c 12.37711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3S2
_chemical_formula_sum 'Na2 Tl6 S4'
_cell_volume 388.37471521
_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 0.57580500 0.64097900 1.0
Na Na1 1 0.50000000 0.07580500 0.35902100 1.0
Tl Tl2 1 0.00000000 0.59370700 0.38304000 1.0
Tl Tl3 1 0.00000000 0.09370700 0.61696000 1.0
Tl Tl4 1 0.50000000 0.40085600 0.12811300 1.0
Tl Tl5 1 0.50000000 0.90085600 0.87188700 1.0
Tl Tl6 1 0.00000000 0.43149200 0.87748400 1.0
Tl Tl7 1 0.00000000 0.93149200 0.12251600 1.0
S S8 1 0.00000000 0.75017900 0.72956000 1.0
S S9 1 0.00000000 0.25017900 0.27044000 1.0
S S10 1 0.50000000 0.24796100 0.75016500 1.0
S S11 1 0.50000000 0.74796100 0.24983500 1.0
|
419 | 13,835 |
mp-549709
| -2.475585 | 1.4576 |
ErBi2ClO4
| 0 |
['Er', 'Bi', 'Cl', 'O']
|
# generated using pymatgen
data_ErBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87991200
_cell_length_b 3.87991200
_cell_length_c 8.99993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBi2ClO4
_chemical_formula_sum 'Er1 Bi2 Cl1 O4'
_cell_volume 135.48243050
_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
Bi Bi1 1 0.50000000 0.50000000 0.27804400 1
Bi Bi2 1 0.50000000 0.50000000 0.72195600 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.84795000 1
O O5 1 0.00000000 0.50000000 0.84795000 1
O O6 1 0.50000000 0.00000000 0.15205000 1
O O7 1 0.00000000 0.50000000 0.15205000 1
| 123 | 123 |
# generated using pymatgen
data_ErBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87991200
_cell_length_b 3.87991200
_cell_length_c 8.99993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBi2ClO4
_chemical_formula_sum 'Er1 Bi2 Cl1 O4'
_cell_volume 135.48243050
_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 1.0
Bi Bi1 1 0.50000000 0.50000000 0.27804400 1.0
Bi Bi2 1 0.50000000 0.50000000 0.72195600 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.84795000 1.0
O O5 1 0.00000000 0.50000000 0.84795000 1.0
O O6 1 0.50000000 0.00000000 0.15205000 1.0
O O7 1 0.00000000 0.50000000 0.15205000 1.0
|
420 | 460 |
mp-570631
| -0.793244 | 0 |
U(FeP)2
| 0 |
['Fe', 'P', 'U']
|
# generated using pymatgen
data_U(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38802428
_cell_length_b 5.38802428
_cell_length_c 5.38802428
_cell_angle_alpha 138.68981574
_cell_angle_beta 138.68981574
_cell_angle_gamma 59.84813934
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeP)2
_chemical_formula_sum 'U1 Fe2 P2'
_cell_volume 67.47210472
_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 0.00000000 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
P P3 1 0.62419100 0.62419100 0.00000000 1
P P4 1 0.37580900 0.37580900 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_U(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80116000
_cell_length_b 3.80116000
_cell_length_c 9.33946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeP)2
_chemical_formula_sum 'U2 Fe4 P4'
_cell_volume 134.94420956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 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
P P6 1 0.50000000 0.50000000 0.87580900 1.0
P P7 1 0.00000000 0.00000000 0.62419100 1.0
P P8 1 0.00000000 0.00000000 0.37580900 1.0
P P9 1 0.50000000 0.50000000 0.12419100 1.0
|
421 | 34,076 |
mp-1114337
| -2.462734 | 2.2704 |
Na2LiIrF6
| 0.031438 |
['F', 'Ir', 'Li', 'Na']
|
# generated using pymatgen
data_Na2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66366227
_cell_length_b 5.66366227
_cell_length_c 5.66366227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiIrF6
_chemical_formula_sum 'Na2 Li1 Ir1 F6'
_cell_volume 128.46270041
_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 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74767800 0.25232200 0.25232200 1
F F5 1 0.25232200 0.25232200 0.74767800 1
F F6 1 0.25232200 0.74767800 0.74767800 1
F F7 1 0.25232200 0.74767800 0.25232200 1
F F8 1 0.74767800 0.25232200 0.74767800 1
F F9 1 0.74767800 0.74767800 0.25232200 1
| 225 | 225 |
# generated using pymatgen
data_Na2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00962799
_cell_length_b 8.00962799
_cell_length_c 8.00962799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiIrF6
_chemical_formula_sum 'Na8 Li4 Ir4 F24'
_cell_volume 513.85080068
_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 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.75000000 0.75000000 0.75000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.25000000 0.25000000 0.75000000 1.0
Na Na5 1 0.25000000 0.25000000 0.25000000 1.0
Na Na6 1 0.25000000 0.75000000 0.25000000 1.0
Na Na7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25232200 0.00000000 1.0
F F17 1 0.75232200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74767800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75232200 1.0
F F20 1 0.00000000 0.50000000 0.24767800 1.0
F F21 1 0.74767800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75232200 0.50000000 1.0
F F23 1 0.75232200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24767800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25232200 1.0
F F26 1 0.00000000 0.00000000 0.74767800 1.0
F F27 1 0.74767800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25232200 0.50000000 1.0
F F29 1 0.25232200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74767800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25232200 1.0
F F32 1 0.50000000 0.50000000 0.74767800 1.0
F F33 1 0.24767800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75232200 0.00000000 1.0
F F35 1 0.25232200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24767800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75232200 1.0
F F38 1 0.50000000 0.00000000 0.24767800 1.0
F F39 1 0.24767800 0.50000000 0.00000000 1.0
|
422 | 21,395 |
mp-570256
| -0.514542 | 1.5935 |
Ag2HgI4
| 0.001643 |
['Ag', 'Hg', 'I']
|
# generated using pymatgen
data_Ag2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56639000
_cell_length_b 6.56639000
_cell_length_c 6.50007200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgI4
_chemical_formula_sum 'Ag2 Hg1 I4'
_cell_volume 280.26670907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.73936500 0.73936500 0.24039700 1
I I4 1 0.73936500 0.26063500 0.75960300 1
I I5 1 0.26063500 0.26063500 0.24039700 1
I I6 1 0.26063500 0.73936500 0.75960300 1
| 111 | 111 |
# generated using pymatgen
data_Ag2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56639000
_cell_length_b 6.56639000
_cell_length_c 6.50007200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgI4
_chemical_formula_sum 'Ag2 Hg1 I4'
_cell_volume 280.26670907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1.0
I I3 1 0.73936500 0.73936500 0.24039700 1.0
I I4 1 0.26063500 0.73936500 0.75960300 1.0
I I5 1 0.26063500 0.26063500 0.24039700 1.0
I I6 1 0.73936500 0.26063500 0.75960300 1.0
|
423 | 19,551 |
mp-1087504
| -0.296068 | 0.5176 |
KZn4P3
| 0 |
['K', 'P', 'Zn']
|
# generated using pymatgen
data_KZn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69981297
_cell_length_b 11.69981297
_cell_length_c 11.69981260
_cell_angle_alpha 19.96073834
_cell_angle_beta 19.96073834
_cell_angle_gamma 19.96073474
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZn4P3
_chemical_formula_sum 'K1 Zn4 P3'
_cell_volume 163.26868447
_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 0.50000000 1
Zn Zn1 1 0.69654400 0.69654400 0.69654400 1
Zn Zn2 1 0.30345600 0.30345600 0.30345600 1
Zn Zn3 1 0.91351700 0.91351700 0.91351700 1
Zn Zn4 1 0.08648300 0.08648300 0.08648300 1
P P5 1 0.76529900 0.76529900 0.76529900 1
P P6 1 0.23470100 0.23470100 0.23470100 1
P P7 1 0.00000000 0.00000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_KZn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05540633
_cell_length_b 4.05540633
_cell_length_c 34.38941148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZn4P3
_chemical_formula_sum 'K3 Zn12 P9'
_cell_volume 489.80602667
_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
K K0 1 0.66666667 0.33333333 0.83333333 1.0
K K1 1 0.33333333 0.66666667 0.16666667 1.0
K K2 1 1.00000000 1.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.00000000 0.69654400 1.0
Zn Zn4 1 0.33333333 0.66666667 0.97012267 1.0
Zn Zn5 1 0.00000000 0.00000000 0.91351700 1.0
Zn Zn6 1 0.33333333 0.66666667 0.75314967 1.0
Zn Zn7 1 0.66666667 0.33333333 0.02987733 1.0
Zn Zn8 1 0.00000000 0.00000000 0.30345600 1.0
Zn Zn9 1 0.66666667 0.33333333 0.24685033 1.0
Zn Zn10 1 0.00000000 0.00000000 0.08648300 1.0
Zn Zn11 1 0.33333333 0.66666667 0.36321067 1.0
Zn Zn12 1 0.66666667 0.33333333 0.63678933 1.0
Zn Zn13 1 0.33333333 0.66666667 0.58018367 1.0
Zn Zn14 1 0.66666667 0.33333333 0.41981633 1.0
P P15 1 0.00000000 0.00000000 0.76529900 1.0
P P16 1 0.33333333 0.66666667 0.90136767 1.0
P P17 1 0.00000000 0.00000000 0.00000000 1.0
P P18 1 0.66666667 0.33333333 0.09863233 1.0
P P19 1 0.00000000 0.00000000 0.23470100 1.0
P P20 1 0.66666667 0.33333333 0.33333333 1.0
P P21 1 0.33333333 0.66666667 0.43196567 1.0
P P22 1 0.66666667 0.33333333 0.56803433 1.0
P P23 1 0.33333333 0.66666667 0.66666667 1.0
|
424 | 7,454 |
mp-864903
| -0.358763 | 0 |
MgTaRu2
| 0 |
['Mg', 'Ta', 'Ru']
|
# generated using pymatgen
data_MgTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43317202
_cell_length_b 4.43317202
_cell_length_c 4.43317202
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaRu2
_chemical_formula_sum 'Mg1 Ta1 Ru2'
_cell_volume 61.60681456
_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
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_MgTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26945200
_cell_length_b 6.26945200
_cell_length_c 6.26945200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaRu2
_chemical_formula_sum 'Mg4 Ta4 Ru8'
_cell_volume 246.42725765
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
425 | 36,165 |
mp-1212824
| -0.391906 | 0 |
Er(Co2Ge)2
| 0.039404 |
['Co', 'Er', 'Ge']
|
# generated using pymatgen
data_Er(Co2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21969600
_cell_length_b 7.21969600
_cell_length_c 3.70480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Co2Ge)2
_chemical_formula_sum 'Er2 Co8 Ge4'
_cell_volume 193.10913773
_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
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.58236000 0.14625300 0.00000000 1
Co Co3 1 0.41764000 0.85374700 0.00000000 1
Co Co4 1 0.64625300 0.91764000 0.50000000 1
Co Co5 1 0.08236000 0.35374700 0.50000000 1
Co Co6 1 0.35374700 0.08236000 0.50000000 1
Co Co7 1 0.91764000 0.64625300 0.50000000 1
Co Co8 1 0.14625300 0.58236000 0.00000000 1
Co Co9 1 0.85374700 0.41764000 0.00000000 1
Ge Ge10 1 0.27852600 0.27852600 0.00000000 1
Ge Ge11 1 0.72147400 0.72147400 0.00000000 1
Ge Ge12 1 0.77852600 0.22147400 0.50000000 1
Ge Ge13 1 0.22147400 0.77852600 0.50000000 1
| 136 | 136 |
# generated using pymatgen
data_Er(Co2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21969600
_cell_length_b 7.21969600
_cell_length_c 3.70480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Co2Ge)2
_chemical_formula_sum 'Er2 Co8 Ge4'
_cell_volume 193.10913773
_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
Co Co2 1 0.14625300 0.58236000 0.00000000 1.0
Co Co3 1 0.85374700 0.41764000 0.00000000 1.0
Co Co4 1 0.91764000 0.64625300 0.50000000 1.0
Co Co5 1 0.35374700 0.08236000 0.50000000 1.0
Co Co6 1 0.08236000 0.35374700 0.50000000 1.0
Co Co7 1 0.64625300 0.91764000 0.50000000 1.0
Co Co8 1 0.58236000 0.14625300 0.00000000 1.0
Co Co9 1 0.41764000 0.85374700 0.00000000 1.0
Ge Ge10 1 0.27852600 0.27852600 0.00000000 1.0
Ge Ge11 1 0.72147400 0.72147400 0.00000000 1.0
Ge Ge12 1 0.22147400 0.77852600 0.50000000 1.0
Ge Ge13 1 0.77852600 0.22147400 0.50000000 1.0
|
426 | 34,602 |
mp-11317
| -0.008342 | 0 |
CeFe5
| 0.032478 |
['Ce', 'Fe']
|
# generated using pymatgen
data_CeFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00220199
_cell_length_b 5.00220199
_cell_length_c 4.04602600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFe5
_chemical_formula_sum 'Ce1 Fe5'
_cell_volume 87.67620659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.33333300 0.66666700 0.00000000 1
Fe Fe3 1 0.66666700 0.33333300 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
| 191 | 191 |
# generated using pymatgen
data_CeFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00220199
_cell_length_b 5.00220199
_cell_length_c 4.04602600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFe5
_chemical_formula_sum 'Ce1 Fe5'
_cell_volume 87.67620638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1.0
|
427 | 12,950 |
mp-865421
| -0.146018 | 0 |
UGaTc2
| 0 |
['U', 'Ga', 'Tc']
|
# generated using pymatgen
data_UGaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57879501
_cell_length_b 4.57879501
_cell_length_c 4.57879501
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaTc2
_chemical_formula_sum 'U1 Ga1 Tc2'
_cell_volume 67.87949524
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_UGaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47539400
_cell_length_b 6.47539400
_cell_length_c 6.47539400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaTc2
_chemical_formula_sum 'U4 Ga4 Tc8'
_cell_volume 271.51798129
_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 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.75000000 1.0
|
428 | 34,006 |
mp-1025066
| -0.157661 | 0 |
ErInCo4
| 0.030718 |
['Co', 'Er', 'In']
|
# generated using pymatgen
data_ErInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96940928
_cell_length_b 4.96940928
_cell_length_c 4.96940928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCo4
_chemical_formula_sum 'Er1 In1 Co4'
_cell_volume 86.77593504
_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 0.75000000 0.75000000 0.75000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.37466900 0.37466900 0.37466900 1
Co Co3 1 0.87599300 0.37466900 0.37466900 1
Co Co4 1 0.37466900 0.87599300 0.37466900 1
Co Co5 1 0.37466900 0.37466900 0.87599300 1
| 216 | 216 |
# generated using pymatgen
data_ErInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02780600
_cell_length_b 7.02780600
_cell_length_c 7.02780600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCo4
_chemical_formula_sum 'Er4 In4 Co16'
_cell_volume 347.10374026
_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 0.75000000 0.75000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.25000000 0.75000000 0.75000000 1.0
Er Er3 1 0.25000000 0.25000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.87466900 0.12533100 0.37466900 1.0
Co Co9 1 0.62533100 0.87466900 0.87466900 1.0
Co Co10 1 0.62533100 0.12533100 0.12533100 1.0
Co Co11 1 0.87466900 0.87466900 0.62533100 1.0
Co Co12 1 0.87466900 0.62533100 0.87466900 1.0
Co Co13 1 0.62533100 0.37466900 0.37466900 1.0
Co Co14 1 0.62533100 0.62533100 0.62533100 1.0
Co Co15 1 0.87466900 0.37466900 0.12533100 1.0
Co Co16 1 0.37466900 0.12533100 0.87466900 1.0
Co Co17 1 0.12533100 0.87466900 0.37466900 1.0
Co Co18 1 0.12533100 0.12533100 0.62533100 1.0
Co Co19 1 0.37466900 0.87466900 0.12533100 1.0
Co Co20 1 0.37466900 0.62533100 0.37466900 1.0
Co Co21 1 0.12533100 0.37466900 0.87466900 1.0
Co Co22 1 0.12533100 0.62533100 0.12533100 1.0
Co Co23 1 0.37466900 0.37466900 0.62533100 1.0
|
429 | 6,545 |
mp-1095134
| -0.677401 | 0 |
LaCoGe2
| 0 |
['Co', 'Ge', 'La']
|
# generated using pymatgen
data_LaCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56354874
_cell_length_b 8.56354874
_cell_length_c 4.31639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.56961262
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoGe2
_chemical_formula_sum 'La2 Co2 Ge4'
_cell_volume 155.53706660
_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 0.89201500 0.10798500 0.75000000 1
La La1 1 0.10798500 0.89201500 0.25000000 1
Co Co2 1 0.68556400 0.31443600 0.75000000 1
Co Co3 1 0.31443600 0.68556400 0.25000000 1
Ge Ge4 1 0.54608700 0.45391300 0.75000000 1
Ge Ge5 1 0.45391300 0.54608700 0.25000000 1
Ge Ge6 1 0.25139400 0.74860600 0.75000000 1
Ge Ge7 1 0.74860600 0.25139400 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_LaCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35053000
_cell_length_b 16.56533600
_cell_length_c 4.31639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoGe2
_chemical_formula_sum 'La4 Co4 Ge8'
_cell_volume 311.07413325
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.10798500 0.25000000 1.0
La La1 1 0.50000000 0.39201500 0.75000000 1.0
La La2 1 0.50000000 0.60798500 0.25000000 1.0
La La3 1 0.00000000 0.89201500 0.75000000 1.0
Co Co4 1 0.00000000 0.31443600 0.25000000 1.0
Co Co5 1 0.50000000 0.18556400 0.75000000 1.0
Co Co6 1 0.50000000 0.81443600 0.25000000 1.0
Co Co7 1 0.00000000 0.68556400 0.75000000 1.0
Ge Ge8 1 0.00000000 0.45391300 0.25000000 1.0
Ge Ge9 1 0.50000000 0.04608700 0.75000000 1.0
Ge Ge10 1 0.50000000 0.24860600 0.25000000 1.0
Ge Ge11 1 0.00000000 0.25139400 0.75000000 1.0
Ge Ge12 1 0.50000000 0.95391300 0.25000000 1.0
Ge Ge13 1 0.00000000 0.54608700 0.75000000 1.0
Ge Ge14 1 0.00000000 0.74860600 0.25000000 1.0
Ge Ge15 1 0.50000000 0.75139400 0.75000000 1.0
|
430 | 28,638 |
mp-1187657
| -0.261604 | 0 |
YbCeAg2
| 0.015363 |
['Ag', 'Ce', 'Yb']
|
# generated using pymatgen
data_YbCeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24246139
_cell_length_b 5.24246139
_cell_length_c 5.24246139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeAg2
_chemical_formula_sum 'Yb1 Ce1 Ag2'
_cell_volume 101.88041947
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_YbCeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41396000
_cell_length_b 7.41396000
_cell_length_c 7.41396000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeAg2
_chemical_formula_sum 'Yb4 Ce4 Ag8'
_cell_volume 407.52167755
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
431 | 28,085 |
mp-1184131
| -0.321905 | 0 |
Er2AgOs
| 0.014056 |
['Ag', 'Er', 'Os']
|
# generated using pymatgen
data_Er2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90693640
_cell_length_b 4.90693640
_cell_length_c 4.90693640
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AgOs
_chemical_formula_sum 'Er2 Ag1 Os1'
_cell_volume 83.54419679
_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 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Er2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93945601
_cell_length_b 6.93945601
_cell_length_c 6.93945601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AgOs
_chemical_formula_sum 'Er8 Ag4 Os4'
_cell_volume 334.17678812
_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
432 | 18,963 |
mp-866074
| -0.295011 | 0 |
NdMgAg2
| 0 |
['Ag', 'Mg', 'Nd']
|
# generated using pymatgen
data_NdMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06420967
_cell_length_b 5.06420967
_cell_length_c 5.06420967
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgAg2
_chemical_formula_sum 'Nd1 Mg1 Ag2'
_cell_volume 91.83749666
_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_NdMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16187400
_cell_length_b 7.16187400
_cell_length_c 7.16187400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgAg2
_chemical_formula_sum 'Nd4 Mg4 Ag8'
_cell_volume 367.34998634
_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
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
433 | 30,890 |
mp-752465
| -3.200468 | 2.0645 |
LiVF4
| 0.020323 |
['F', 'Li', 'V']
|
# generated using pymatgen
data_LiVF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48008800
_cell_length_b 5.56466158
_cell_length_c 6.03658933
_cell_angle_alpha 90.15586381
_cell_angle_beta 116.68423180
_cell_angle_gamma 91.79104555
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF4
_chemical_formula_sum 'Li2 V2 F8'
_cell_volume 164.36955299
_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 0.96687300 0.24676900 0.44638500 1
Li Li1 1 0.03312700 0.75323100 0.55361500 1
V V2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76447100 0.70572500 0.93924300 1
F F5 1 0.13043200 0.96537700 0.35461800 1
F F6 1 0.26677600 0.46308800 0.64728300 1
F F7 1 0.27648600 0.79316400 0.96327100 1
F F8 1 0.72351400 0.20683600 0.03672900 1
F F9 1 0.73322400 0.53691200 0.35271700 1
F F10 1 0.86956800 0.03462300 0.64538200 1
F F11 1 0.23552900 0.29427500 0.06075700 1
| 2 | 2 |
# generated using pymatgen
data_LiVF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48008800
_cell_length_b 5.56466158
_cell_length_c 6.03658933
_cell_angle_alpha 90.15586381
_cell_angle_beta 116.68423180
_cell_angle_gamma 91.79104555
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF4
_chemical_formula_sum 'Li2 V2 F8'
_cell_volume 164.36955323
_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 0.96687300 0.24676900 0.44638500 1.0
Li Li1 1 0.03312700 0.75323100 0.55361500 1.0
V V2 1 0.50000000 0.50000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.76447100 0.70572500 0.93924300 1.0
F F5 1 0.13043200 0.96537700 0.35461800 1.0
F F6 1 0.26677600 0.46308800 0.64728300 1.0
F F7 1 0.27648600 0.79316400 0.96327100 1.0
F F8 1 0.72351400 0.20683600 0.03672900 1.0
F F9 1 0.73322400 0.53691200 0.35271700 1.0
F F10 1 0.86956800 0.03462300 0.64538200 1.0
F F11 1 0.23552900 0.29427500 0.06075700 1.0
|
434 | 7,259 |
mp-21229
| -0.553414 | 0 |
Eu(SiAu)2
| 0 |
['Au', 'Eu', 'Si']
|
# generated using pymatgen
data_Eu(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96608242
_cell_length_b 5.96608242
_cell_length_c 5.96608242
_cell_angle_alpha 136.82847384
_cell_angle_beta 136.82847384
_cell_angle_gamma 62.70206916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiAu)2
_chemical_formula_sum 'Eu1 Si2 Au2'
_cell_volume 98.18105543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61480300 0.61480300 0.00000000 1
Si Si2 1 0.38519700 0.38519700 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Eu(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38976600
_cell_length_b 4.38976600
_cell_length_c 10.19001800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiAu)2
_chemical_formula_sum 'Eu2 Si4 Au4'
_cell_volume 196.36211057
_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 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88519700 1.0
Si Si3 1 0.00000000 0.00000000 0.61480300 1.0
Si Si4 1 0.00000000 0.00000000 0.38519700 1.0
Si Si5 1 0.50000000 0.50000000 0.11480300 1.0
Au Au6 1 0.50000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.50000000 0.75000000 1.0
Au Au8 1 0.00000000 0.50000000 0.25000000 1.0
Au Au9 1 0.50000000 0.00000000 0.25000000 1.0
|
435 | 39,295 |
mp-15155
| -3.355311 | 2.019 |
Na2Sm2Ti3O10
| 0.05182 |
['Na', 'O', 'Sm', 'Ti']
|
# generated using pymatgen
data_Na2Sm2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.60320788
_cell_length_b 14.60320788
_cell_length_c 14.60320788
_cell_angle_alpha 164.90286601
_cell_angle_beta 164.90286601
_cell_angle_gamma 21.41326413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sm2Ti3O10
_chemical_formula_sum 'Na2 Sm2 Ti3 O10'
_cell_volume 211.22595368
_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 0.71216600 0.71216600 0.00000000 1
Na Na1 1 0.28783400 0.28783400 0.00000000 1
Sm Sm2 1 0.57538300 0.57538300 0.00000000 1
Sm Sm3 1 0.42461700 0.42461700 0.00000000 1
Ti Ti4 1 0.85397600 0.85397600 0.00000000 1
Ti Ti5 1 0.14602400 0.14602400 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.36923300 0.86923300 0.50000000 1
O O8 1 0.86923300 0.36923300 0.50000000 1
O O9 1 0.63076700 0.13076700 0.50000000 1
O O10 1 0.13076700 0.63076700 0.50000000 1
O O11 1 0.79244200 0.79244200 0.00000000 1
O O12 1 0.20755800 0.20755800 0.00000000 1
O O13 1 0.50000000 0.00000000 0.50000000 1
O O14 1 0.06737700 0.06737700 0.00000000 1
O O15 1 0.93262300 0.93262300 0.00000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Na2Sm2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83674600
_cell_length_b 3.83674600
_cell_length_c 28.69796999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sm2Ti3O10
_chemical_formula_sum 'Na4 Sm4 Ti6 O20'
_cell_volume 422.45190736
_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 0.50000000 0.78783400 1.0
Na Na1 1 0.00000000 0.00000000 0.71216600 1.0
Na Na2 1 0.00000000 0.00000000 0.28783400 1.0
Na Na3 1 0.50000000 0.50000000 0.21216600 1.0
Sm Sm4 1 0.50000000 0.50000000 0.92461700 1.0
Sm Sm5 1 0.00000000 0.00000000 0.57538300 1.0
Sm Sm6 1 0.00000000 0.00000000 0.42461700 1.0
Sm Sm7 1 0.50000000 0.50000000 0.07538300 1.0
Ti Ti8 1 0.50000000 0.50000000 0.64602400 1.0
Ti Ti9 1 0.00000000 0.00000000 0.85397600 1.0
Ti Ti10 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.00000000 0.00000000 0.14602400 1.0
Ti Ti12 1 0.50000000 0.50000000 0.35397600 1.0
Ti Ti13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.63076700 1.0
O O15 1 0.50000000 0.00000000 0.63076700 1.0
O O16 1 0.50000000 0.00000000 0.86923300 1.0
O O17 1 0.00000000 0.50000000 0.86923300 1.0
O O18 1 0.50000000 0.50000000 0.70755800 1.0
O O19 1 0.00000000 0.00000000 0.79244200 1.0
O O20 1 0.50000000 0.00000000 0.00000000 1.0
O O21 1 0.00000000 0.00000000 0.93262300 1.0
O O22 1 0.50000000 0.50000000 0.56737700 1.0
O O23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.50000000 0.00000000 0.13076700 1.0
O O25 1 0.00000000 0.50000000 0.13076700 1.0
O O26 1 0.00000000 0.50000000 0.36923300 1.0
O O27 1 0.50000000 0.00000000 0.36923300 1.0
O O28 1 0.00000000 0.00000000 0.20755800 1.0
O O29 1 0.50000000 0.50000000 0.29244200 1.0
O O30 1 0.00000000 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.50000000 0.43262300 1.0
O O32 1 0.00000000 0.00000000 0.06737700 1.0
O O33 1 0.50000000 0.00000000 0.50000000 1.0
|
436 | 35,867 |
mp-569581
| -0.210499 | 0 |
Bi2Pt
| 0.036831 |
['Bi', 'Pt']
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15989857
_cell_length_b 4.15989857
_cell_length_c 5.60763500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi2 Pt1'
_cell_volume 84.03802013
_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
Bi Bi0 1 0.33333300 0.66666700 0.25501100 1
Bi Bi1 1 0.66666700 0.33333300 0.74498900 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
| 164 | 164 |
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15989857
_cell_length_b 4.15989857
_cell_length_c 5.60763500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi2 Pt1'
_cell_volume 84.03802789
_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
Bi Bi0 1 0.33333333 0.66666667 0.25501100 1.0
Bi Bi1 1 0.66666667 0.33333333 0.74498900 1.0
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1.0
|
437 | 18,901 |
mp-675
| -0.145261 | 0 |
ZrW2
| 0 |
['Zr', 'W']
|
# generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42217399
_cell_length_b 5.42217399
_cell_length_c 5.42217399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrW2
_chemical_formula_sum 'Zr2 W4'
_cell_volume 112.72113453
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.75000000 0.75000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.12500000 0.62500000 0.12500000 1
W W3 1 0.12500000 0.12500000 0.62500000 1
W W4 1 0.62500000 0.12500000 0.12500000 1
W W5 1 0.12500000 0.12500000 0.12500000 1
| 227 | 227 |
# generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66811199
_cell_length_b 7.66811199
_cell_length_c 7.66811199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrW2
_chemical_formula_sum 'Zr8 W16'
_cell_volume 450.88453710
_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
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr4 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.00000000 1.0
W W8 1 0.37500000 0.37500000 0.62500000 1.0
W W9 1 0.12500000 0.37500000 0.87500000 1.0
W W10 1 0.37500000 0.12500000 0.87500000 1.0
W W11 1 0.12500000 0.12500000 0.62500000 1.0
W W12 1 0.37500000 0.87500000 0.12500000 1.0
W W13 1 0.12500000 0.87500000 0.37500000 1.0
W W14 1 0.37500000 0.62500000 0.37500000 1.0
W W15 1 0.12500000 0.62500000 0.12500000 1.0
W W16 1 0.87500000 0.37500000 0.12500000 1.0
W W17 1 0.62500000 0.37500000 0.37500000 1.0
W W18 1 0.87500000 0.12500000 0.37500000 1.0
W W19 1 0.62500000 0.12500000 0.12500000 1.0
W W20 1 0.87500000 0.87500000 0.62500000 1.0
W W21 1 0.62500000 0.87500000 0.87500000 1.0
W W22 1 0.87500000 0.62500000 0.87500000 1.0
W W23 1 0.62500000 0.62500000 0.62500000 1.0
|
438 | 25,499 |
mvc-14834
| -3.964886 | 4.7129 |
CaTiF6
| 0.008518 |
['Ca', 'F', 'Ti']
|
# generated using pymatgen
data_CaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79684219
_cell_length_b 5.79684219
_cell_length_c 5.79684298
_cell_angle_alpha 58.00181431
_cell_angle_beta 58.00181431
_cell_angle_gamma 58.00181125
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiF6
_chemical_formula_sum 'Ca1 Ti1 F6'
_cell_volume 131.42641787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68174500 0.86582600 0.22443300 1
F F3 1 0.86582600 0.22443300 0.68174500 1
F F4 1 0.77556700 0.31825500 0.13417400 1
F F5 1 0.13417400 0.77556700 0.31825500 1
F F6 1 0.31825500 0.13417400 0.77556700 1
F F7 1 0.22443300 0.68174500 0.86582600 1
| 148 | 148 |
# generated using pymatgen
data_CaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62089032
_cell_length_b 5.62089032
_cell_length_c 14.40996926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiF6
_chemical_formula_sum 'Ca3 Ti3 F18'
_cell_volume 394.27923805
_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
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.69956833 0.75774367 0.07599867 1.0
F F7 1 0.24225633 0.94182467 0.07599867 1.0
F F8 1 0.60849133 0.03290167 0.25733467 1.0
F F9 1 0.42441033 0.39150867 0.25733467 1.0
F F10 1 0.96709833 0.57558967 0.25733467 1.0
F F11 1 0.05817533 0.30043167 0.07599867 1.0
F F12 1 0.36623500 0.09107700 0.40933200 1.0
F F13 1 0.90892300 0.27515800 0.40933200 1.0
F F14 1 0.27515800 0.36623500 0.59066800 1.0
F F15 1 0.09107700 0.72484200 0.59066800 1.0
F F16 1 0.63376500 0.90892300 0.59066800 1.0
F F17 1 0.72484200 0.63376500 0.40933200 1.0
F F18 1 0.03290167 0.42441033 0.74266533 1.0
F F19 1 0.57558967 0.60849133 0.74266533 1.0
F F20 1 0.94182467 0.69956833 0.92400133 1.0
F F21 1 0.75774367 0.05817533 0.92400133 1.0
F F22 1 0.30043167 0.24225633 0.92400133 1.0
F F23 1 0.39150867 0.96709833 0.74266533 1.0
|
439 | 31,852 |
mp-38220
| -1.398315 | 3.0358 |
RbNO3
| 0.023135 |
['N', 'O', 'Rb']
|
# generated using pymatgen
data_RbNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76399944
_cell_length_b 6.76399944
_cell_length_c 6.76399903
_cell_angle_alpha 54.15721447
_cell_angle_beta 54.15721447
_cell_angle_gamma 54.15721353
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNO3
_chemical_formula_sum 'Rb2 N2 O6'
_cell_volume 188.97813054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.75000000 0.75000000 0.75000000 1
N N3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.75000000 0.95606300 0.54393700 1
O O5 1 0.95606300 0.54393700 0.75000000 1
O O6 1 0.04393700 0.45606300 0.25000000 1
O O7 1 0.25000000 0.04393700 0.45606300 1
O O8 1 0.45606300 0.25000000 0.04393700 1
O O9 1 0.54393700 0.75000000 0.95606300 1
| 167 | 167 |
# generated using pymatgen
data_RbNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15811395
_cell_length_b 6.15811395
_cell_length_c 17.26262081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNO3
_chemical_formula_sum 'Rb6 N6 O18'
_cell_volume 566.93439380
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.33333333 0.66666667 0.16666667 1.0
Rb Rb2 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb3 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb4 1 0.33333333 0.66666667 0.66666667 1.0
Rb Rb5 1 0.66666667 0.33333333 0.83333333 1.0
N N6 1 0.66666667 0.33333333 0.08333333 1.0
N N7 1 0.00000000 0.00000000 0.25000000 1.0
N N8 1 0.33333333 0.66666667 0.41666667 1.0
N N9 1 0.66666667 0.33333333 0.58333333 1.0
N N10 1 0.00000000 0.00000000 0.75000000 1.0
N N11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.66666667 0.53939633 0.08333333 1.0
O O13 1 0.87272967 0.33333333 0.08333333 1.0
O O14 1 0.79393700 0.00000000 0.25000000 1.0
O O15 1 0.00000000 0.79393700 0.25000000 1.0
O O16 1 0.20606300 0.20606300 0.25000000 1.0
O O17 1 0.46060367 0.12727033 0.08333333 1.0
O O18 1 0.33333333 0.87272967 0.41666667 1.0
O O19 1 0.53939633 0.66666667 0.41666667 1.0
O O20 1 0.46060367 0.33333333 0.58333333 1.0
O O21 1 0.66666667 0.12727033 0.58333333 1.0
O O22 1 0.87272967 0.53939633 0.58333333 1.0
O O23 1 0.12727033 0.46060367 0.41666667 1.0
O O24 1 0.00000000 0.20606300 0.75000000 1.0
O O25 1 0.20606300 0.00000000 0.75000000 1.0
O O26 1 0.12727033 0.66666667 0.91666667 1.0
O O27 1 0.33333333 0.46060367 0.91666667 1.0
O O28 1 0.53939633 0.87272967 0.91666667 1.0
O O29 1 0.79393700 0.79393700 0.75000000 1.0
|
440 | 21,863 |
mp-559736
| -1.742928 | 1.6427 |
VAgO3
| 0.002403 |
['Ag', 'O', 'V']
|
# generated using pymatgen
data_VAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46345384
_cell_length_b 9.46345384
_cell_length_c 8.14726611
_cell_angle_alpha 75.11920912
_cell_angle_beta 75.11920912
_cell_angle_gamma 22.05378371
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAgO3
_chemical_formula_sum 'V4 Ag4 O12'
_cell_volume 264.42116321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.32326300 0.32326300 0.56158400 1
V V1 1 0.87486900 0.87486900 0.23011800 1
V V2 1 0.67762100 0.67762100 0.43508100 1
V V3 1 0.13021100 0.13021100 0.76699000 1
Ag Ag4 1 0.25162100 0.25162100 0.04020900 1
Ag Ag5 1 0.00021300 0.00021300 0.50230200 1
Ag Ag6 1 0.45137400 0.45137400 0.86341800 1
Ag Ag7 1 0.55181100 0.55181100 0.13195000 1
O O8 1 0.65167500 0.65167500 0.70430800 1
O O9 1 0.73805100 0.73805100 0.23412300 1
O O10 1 0.40895300 0.40895300 0.59850200 1
O O11 1 0.12243700 0.12243700 0.98217000 1
O O12 1 0.35148200 0.35148200 0.28859500 1
O O13 1 0.88139700 0.88139700 0.01569600 1
O O14 1 0.81410500 0.81410500 0.49274700 1
O O15 1 0.26135700 0.26135700 0.75653500 1
O O16 1 0.18881300 0.18881300 0.49759300 1
O O17 1 0.96677100 0.96677100 0.23791700 1
O O18 1 0.03779300 0.03779300 0.76118000 1
O O19 1 0.59139300 0.59139300 0.40168100 1
| 8 | 8 |
# generated using pymatgen
data_VAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.57747000
_cell_length_b 3.62014400
_cell_length_c 8.14726611
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.16735465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAgO3
_chemical_formula_sum 'V8 Ag8 O24'
_cell_volume 528.84232670
_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
V V0 1 0.32326300 0.00000000 0.43841600 1.0
V V1 1 0.37486900 0.50000000 0.76988200 1.0
V V2 1 0.17762100 0.50000000 0.56491900 1.0
V V3 1 0.13021100 0.00000000 0.23301000 1.0
V V4 1 0.82326300 0.50000000 0.43841600 1.0
V V5 1 0.87486900 0.00000000 0.76988200 1.0
V V6 1 0.67762100 0.00000000 0.56491900 1.0
V V7 1 0.63021100 0.50000000 0.23301000 1.0
Ag Ag8 1 0.25162100 0.00000000 0.95979100 1.0
Ag Ag9 1 0.00021300 0.00000000 0.49769800 1.0
Ag Ag10 1 0.45137400 0.00000000 0.13658200 1.0
Ag Ag11 1 0.05181100 0.50000000 0.86805000 1.0
Ag Ag12 1 0.75162100 0.50000000 0.95979100 1.0
Ag Ag13 1 0.50021300 0.50000000 0.49769800 1.0
Ag Ag14 1 0.95137400 0.50000000 0.13658200 1.0
Ag Ag15 1 0.55181100 0.00000000 0.86805000 1.0
O O16 1 0.15167500 0.50000000 0.29569200 1.0
O O17 1 0.23805100 0.50000000 0.76587700 1.0
O O18 1 0.40895300 0.00000000 0.40149800 1.0
O O19 1 0.12243700 0.00000000 0.01783000 1.0
O O20 1 0.35148200 0.00000000 0.71140500 1.0
O O21 1 0.38139700 0.50000000 0.98430400 1.0
O O22 1 0.31410500 0.50000000 0.50725300 1.0
O O23 1 0.26135700 0.00000000 0.24346500 1.0
O O24 1 0.18881300 0.00000000 0.50240700 1.0
O O25 1 0.46677100 0.50000000 0.76208300 1.0
O O26 1 0.03779300 0.00000000 0.23882000 1.0
O O27 1 0.09139300 0.50000000 0.59831900 1.0
O O28 1 0.65167500 0.00000000 0.29569200 1.0
O O29 1 0.73805100 0.00000000 0.76587700 1.0
O O30 1 0.90895300 0.50000000 0.40149800 1.0
O O31 1 0.62243700 0.50000000 0.01783000 1.0
O O32 1 0.85148200 0.50000000 0.71140500 1.0
O O33 1 0.88139700 0.00000000 0.98430400 1.0
O O34 1 0.81410500 0.00000000 0.50725300 1.0
O O35 1 0.76135700 0.50000000 0.24346500 1.0
O O36 1 0.68881300 0.50000000 0.50240700 1.0
O O37 1 0.96677100 0.00000000 0.76208300 1.0
O O38 1 0.53779300 0.50000000 0.23882000 1.0
O O39 1 0.59139300 0.00000000 0.59831900 1.0
|
441 | 42,777 |
mp-1282563
| -1.405971 | 0.9108 |
NaCo2O3
| 0.067854 |
['Co', 'Na', 'O']
|
# generated using pymatgen
data_NaCo2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99683356
_cell_length_b 5.88731488
_cell_length_c 5.17598500
_cell_angle_alpha 89.99981502
_cell_angle_beta 90.00028587
_cell_angle_gamma 119.68786280
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo2O3
_chemical_formula_sum 'Na2 Co4 O6'
_cell_volume 158.75240470
_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 0.32712700 0.32847900 0.99351200 1
Na Na1 1 0.67287700 0.67151900 0.49351300 1
Co Co2 1 0.32689200 0.98839800 0.51750300 1
Co Co3 1 0.00430400 0.67342100 0.00605300 1
Co Co4 1 0.99569200 0.32657800 0.50605200 1
Co Co5 1 0.67310800 0.01160200 0.01750300 1
O O6 1 0.04324500 0.65670800 0.38029600 1
O O7 1 0.32932900 0.93713900 0.90038600 1
O O8 1 0.27706300 0.29179900 0.46314800 1
O O9 1 0.72293900 0.70820000 0.96314900 1
O O10 1 0.67067100 0.06286300 0.40038600 1
O O11 1 0.95675500 0.34329400 0.88029600 1
| 4 | 4 |
# generated using pymatgen
data_NaCo2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88731488
_cell_length_b 5.17598500
_cell_length_c 5.97083754
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.24732938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo2O3
_chemical_formula_sum 'Na2 Co4 O6'
_cell_volume 158.75240476
_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 0.49864500 0.99351200 0.82712500 1.0
Na Na1 1 0.50135500 0.49351200 0.17287500 1.0
Co Co2 1 0.83849100 0.51750300 0.82689000 1.0
Co Co3 1 0.83088000 0.00605300 0.50430200 1.0
Co Co4 1 0.16912000 0.50605300 0.49569800 1.0
Co Co5 1 0.16150900 0.01750300 0.17311000 1.0
O O6 1 0.88653400 0.38029600 0.54324300 1.0
O O7 1 0.89218700 0.90038600 0.82932700 1.0
O O8 1 0.48526100 0.46314800 0.77706100 1.0
O O9 1 0.51473900 0.96314800 0.22293900 1.0
O O10 1 0.10781300 0.40038600 0.17067300 1.0
O O11 1 0.11346600 0.88029600 0.45675700 1.0
|
442 | 11,253 |
mp-1674
| -2.072376 | 0 |
PrSe
| 0 |
['Pr', 'Se']
|
# generated using pymatgen
data_PrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26714335
_cell_length_b 4.26714335
_cell_length_c 4.26714335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe
_chemical_formula_sum 'Pr1 Se1'
_cell_volume 54.94101783
_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
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_PrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03465200
_cell_length_b 6.03465200
_cell_length_c 6.03465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe
_chemical_formula_sum 'Pr4 Se4'
_cell_volume 219.76407111
_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
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
|
443 | 30,306 |
mp-19282
| -2.664435 | 3.4564 |
Sr2ZnWO6
| 0.019515 |
['Sr', 'Zn', 'W', 'O']
|
# generated using pymatgen
data_Sr2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70709560
_cell_length_b 5.70709560
_cell_length_c 5.70709560
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnWO6
_chemical_formula_sum 'Sr2 Zn1 W1 O6'
_cell_volume 131.44087599
_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75896600 0.75896600 0.24103400 1
O O5 1 0.75896600 0.24103400 0.75896600 1
O O6 1 0.24103400 0.75896600 0.24103400 1
O O7 1 0.75896600 0.24103400 0.24103400 1
O O8 1 0.24103400 0.24103400 0.75896600 1
O O9 1 0.24103400 0.75896600 0.75896600 1
| 225 | 225 |
# generated using pymatgen
data_Sr2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07105200
_cell_length_b 8.07105200
_cell_length_c 8.07105200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnWO6
_chemical_formula_sum 'Sr8 Zn4 W4 O24'
_cell_volume 525.76350384
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75896600 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.25896600 1.0
O O18 1 0.00000000 0.50000000 0.74103400 1.0
O O19 1 0.00000000 0.24103400 0.00000000 1.0
O O20 1 0.74103400 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.75896600 0.00000000 1.0
O O22 1 0.75896600 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.75896600 1.0
O O24 1 0.00000000 0.00000000 0.24103400 1.0
O O25 1 0.00000000 0.74103400 0.50000000 1.0
O O26 1 0.74103400 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.25896600 0.50000000 1.0
O O28 1 0.25896600 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.75896600 1.0
O O30 1 0.50000000 0.50000000 0.24103400 1.0
O O31 1 0.50000000 0.24103400 0.50000000 1.0
O O32 1 0.24103400 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.75896600 0.50000000 1.0
O O34 1 0.25896600 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.25896600 1.0
O O36 1 0.50000000 0.00000000 0.74103400 1.0
O O37 1 0.50000000 0.74103400 0.00000000 1.0
O O38 1 0.24103400 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.25896600 0.00000000 1.0
|
444 | 3,030 |
mp-1078832
| -0.646892 | 0 |
ZrGaNi
| 0 |
['Ga', 'Ni', 'Zr']
|
# generated using pymatgen
data_ZrGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85806208
_cell_length_b 6.85806208
_cell_length_c 3.50414100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000073
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaNi
_chemical_formula_sum 'Zr3 Ga3 Ni3'
_cell_volume 142.72992091
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.40567900 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.40567900 0.50000000 1
Zr Zr2 1 0.59432100 0.59432100 0.50000000 1
Ga Ga3 1 0.74236700 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.74236700 0.00000000 1
Ga Ga5 1 0.25763300 0.25763300 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_ZrGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85806208
_cell_length_b 6.85806208
_cell_length_c 3.50414100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaNi
_chemical_formula_sum 'Zr3 Ga3 Ni3'
_cell_volume 142.72992214
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.40567900 0.00000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.40567900 0.50000000 1.0
Zr Zr2 1 0.59432100 0.59432100 0.50000000 1.0
Ga Ga3 1 0.74236700 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.74236700 0.00000000 1.0
Ga Ga5 1 0.25763300 0.25763300 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
445 | 3,176 |
mp-1217605
| -1.350241 | 1.655 |
TbCuPbS3
| 0 |
['Cu', 'Pb', 'S', 'Tb']
|
# generated using pymatgen
data_TbCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82669990
_cell_length_b 6.82669990
_cell_length_c 10.26269700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.25153269
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuPbS3
_chemical_formula_sum 'Tb2 Cu2 Pb2 S6'
_cell_volume 265.70804963
_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 0.99582700 0.00417300 0.49780200 1
Tb Tb1 1 0.00417300 0.99582700 0.99780200 1
Cu Cu2 1 0.46617100 0.53382900 0.24878300 1
Cu Cu3 1 0.53382900 0.46617100 0.74878300 1
Pb Pb4 1 0.74813000 0.25187000 0.22337400 1
Pb Pb5 1 0.25187000 0.74813000 0.72337400 1
S S6 1 0.07468400 0.92531600 0.25006600 1
S S7 1 0.92531600 0.07468400 0.75006600 1
S S8 1 0.36169900 0.63830100 0.43224600 1
S S9 1 0.63630100 0.36369900 0.56622800 1
S S10 1 0.36369900 0.63630100 0.06622800 1
S S11 1 0.63830100 0.36169900 0.93224600 1
| 36 | 36 |
# generated using pymatgen
data_TbCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96319800
_cell_length_b 13.06554200
_cell_length_c 10.26269700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuPbS3
_chemical_formula_sum 'Tb4 Cu4 Pb4 S12'
_cell_volume 531.41609918
_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 0.00417300 0.50219800 1.0
Tb Tb1 1 0.50000000 0.49582700 0.00219800 1.0
Tb Tb2 1 0.50000000 0.50417300 0.50219800 1.0
Tb Tb3 1 0.00000000 0.99582700 0.00219800 1.0
Cu Cu4 1 0.50000000 0.03382900 0.75121700 1.0
Cu Cu5 1 0.00000000 0.46617100 0.25121700 1.0
Cu Cu6 1 0.00000000 0.53382900 0.75121700 1.0
Cu Cu7 1 0.50000000 0.96617100 0.25121700 1.0
Pb Pb8 1 0.00000000 0.25187000 0.77662600 1.0
Pb Pb9 1 0.50000000 0.24813000 0.27662600 1.0
Pb Pb10 1 0.50000000 0.75187000 0.77662600 1.0
Pb Pb11 1 0.00000000 0.74813000 0.27662600 1.0
S S12 1 0.50000000 0.42531600 0.74993400 1.0
S S13 1 0.00000000 0.07468400 0.24993400 1.0
S S14 1 0.50000000 0.13830100 0.56775400 1.0
S S15 1 0.00000000 0.36369900 0.43377200 1.0
S S16 1 0.50000000 0.13630100 0.93377200 1.0
S S17 1 0.00000000 0.36169900 0.06775400 1.0
S S18 1 0.00000000 0.92531600 0.74993400 1.0
S S19 1 0.50000000 0.57468400 0.24993400 1.0
S S20 1 0.00000000 0.63830100 0.56775400 1.0
S S21 1 0.50000000 0.86369900 0.43377200 1.0
S S22 1 0.00000000 0.63630100 0.93377200 1.0
S S23 1 0.50000000 0.86169900 0.06775400 1.0
|
446 | 5,760 |
mp-21450
| -0.807124 | 0 |
Nd2InPd2
| 0 |
['In', 'Nd', 'Pd']
|
# generated using pymatgen
data_Nd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87710900
_cell_length_b 7.87710900
_cell_length_c 3.88837500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InPd2
_chemical_formula_sum 'Nd4 In2 Pd4'
_cell_volume 241.26918233
_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 0.32490300 0.82490300 0.50000000 1
Nd Nd1 1 0.82490300 0.67509700 0.50000000 1
Nd Nd2 1 0.17509700 0.32490300 0.50000000 1
Nd Nd3 1 0.67509700 0.17509700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37339200 0.12660800 0.00000000 1
Pd Pd7 1 0.87339200 0.37339200 0.00000000 1
Pd Pd8 1 0.12660800 0.62660800 0.00000000 1
Pd Pd9 1 0.62660800 0.87339200 0.00000000 1
| 127 | 127 |
# generated using pymatgen
data_Nd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87710900
_cell_length_b 7.87710900
_cell_length_c 3.88837500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InPd2
_chemical_formula_sum 'Nd4 In2 Pd4'
_cell_volume 241.26918233
_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 0.82490300 0.32490300 0.50000000 1.0
Nd Nd1 1 0.67509700 0.82490300 0.50000000 1.0
Nd Nd2 1 0.32490300 0.17509700 0.50000000 1.0
Nd Nd3 1 0.17509700 0.67509700 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12660800 0.37339200 0.00000000 1.0
Pd Pd7 1 0.37339200 0.87339200 0.00000000 1.0
Pd Pd8 1 0.62660800 0.12660800 0.00000000 1.0
Pd Pd9 1 0.87339200 0.62660800 0.00000000 1.0
|
447 | 40,421 |
mp-755683
| -1.597889 | 1.0845 |
Mn5NiO12
| 0.055796 |
['Mn', 'Ni', 'O']
|
# generated using pymatgen
data_Mn5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02989933
_cell_length_b 5.02989933
_cell_length_c 9.71011407
_cell_angle_alpha 89.99660470
_cell_angle_beta 89.99660470
_cell_angle_gamma 120.06735070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5NiO12
_chemical_formula_sum 'Mn5 Ni1 O12'
_cell_volume 212.60741351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.16662100 0.83337900 0.50000000 1
Mn Mn1 1 0.33334700 0.66665300 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.66665300 0.33334700 0.00000000 1
Mn Mn4 1 0.83337900 0.16662100 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00016100 0.67247000 0.90254800 1
O O7 1 0.32753000 0.99983900 0.09745200 1
O O8 1 0.16677100 0.50016300 0.59910000 1
O O9 1 0.49983700 0.83322900 0.40090000 1
O O10 1 0.32776900 0.32776900 0.90257800 1
O O11 1 0.16669700 0.16669700 0.40102400 1
O O12 1 0.67223100 0.67223100 0.09742200 1
O O13 1 0.83330300 0.83330300 0.59897600 1
O O14 1 0.50016300 0.16677100 0.59910000 1
O O15 1 0.83322900 0.49983700 0.40090000 1
O O16 1 0.99983900 0.32753000 0.09745200 1
O O17 1 0.67247000 0.00016100 0.90254800 1
| 12 | 12 |
# generated using pymatgen
data_Mn5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02477800
_cell_length_b 8.71499599
_cell_length_c 9.71011407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00679752
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5NiO12
_chemical_formula_sum 'Mn10 Ni2 O24'
_cell_volume 425.21482648
_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 0.50000000 0.33337900 0.50000000 1.0
Mn Mn1 1 0.50000000 0.16666667 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.33333333 0.00000000 1.0
Mn Mn4 1 0.00000000 0.16662100 0.50000000 1.0
Mn Mn5 1 0.00000000 0.83337900 0.50000000 1.0
Mn Mn6 1 0.00000000 0.66666667 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.83333333 0.00000000 1.0
Mn Mn9 1 0.50000000 0.66662100 0.50000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.33631550 0.33615450 0.09745200 1.0
O O13 1 0.66368450 0.33615450 0.90254800 1.0
O O14 1 0.33346700 0.16669600 0.40090000 1.0
O O15 1 0.66653300 0.16669600 0.59910000 1.0
O O16 1 0.32776900 0.00000000 0.09742200 1.0
O O17 1 0.16669700 0.00000000 0.59897600 1.0
O O18 1 0.67223100 0.00000000 0.90257800 1.0
O O19 1 0.83330300 0.00000000 0.40102400 1.0
O O20 1 0.83346700 0.33330400 0.40090000 1.0
O O21 1 0.16653300 0.33330400 0.59910000 1.0
O O22 1 0.16368450 0.16384550 0.90254800 1.0
O O23 1 0.83631550 0.16384550 0.09745200 1.0
O O24 1 0.83631550 0.83615450 0.09745200 1.0
O O25 1 0.16368450 0.83615450 0.90254800 1.0
O O26 1 0.83346700 0.66669600 0.40090000 1.0
O O27 1 0.16653300 0.66669600 0.59910000 1.0
O O28 1 0.82776900 0.50000000 0.09742200 1.0
O O29 1 0.66669700 0.50000000 0.59897600 1.0
O O30 1 0.17223100 0.50000000 0.90257800 1.0
O O31 1 0.33330300 0.50000000 0.40102400 1.0
O O32 1 0.33346700 0.83330400 0.40090000 1.0
O O33 1 0.66653300 0.83330400 0.59910000 1.0
O O34 1 0.66368450 0.66384550 0.90254800 1.0
O O35 1 0.33631550 0.66384550 0.09745200 1.0
|
448 | 8,752 |
mp-19147
| -1.65506 | 3.3914 |
NiCO3
| 0 |
['Ni', 'C', 'O']
|
# generated using pymatgen
data_NiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64331670
_cell_length_b 5.64331670
_cell_length_c 5.64331665
_cell_angle_alpha 48.71225688
_cell_angle_beta 48.71225688
_cell_angle_gamma 48.71225055
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiCO3
_chemical_formula_sum 'Ni2 C2 O6'
_cell_volume 93.11067886
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.25000000 0.25000000 0.25000000 1
C C3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.52846900 0.97153100 0.25000000 1
O O5 1 0.97153100 0.25000000 0.52846900 1
O O6 1 0.75000000 0.47153100 0.02846900 1
O O7 1 0.47153100 0.02846900 0.75000000 1
O O8 1 0.02846900 0.75000000 0.47153100 1
O O9 1 0.25000000 0.52846900 0.97153100 1
| 167 | 167 |
# generated using pymatgen
data_NiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65468627
_cell_length_b 4.65468627
_cell_length_c 14.88707134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiCO3
_chemical_formula_sum 'Ni6 C6 O18'
_cell_volume 279.33202590
_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
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.66666667 0.33333333 0.33333333 1.0
Ni Ni2 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni3 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni4 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
C C6 1 0.33333333 0.66666667 0.41666667 1.0
C C7 1 0.00000000 0.00000000 0.25000000 1.0
C C8 1 0.00000000 0.00000000 0.75000000 1.0
C C9 1 0.66666667 0.33333333 0.58333333 1.0
C C10 1 0.66666667 0.33333333 0.08333333 1.0
C C11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.61180233 0.66666667 0.41666667 1.0
O O13 1 0.05486433 0.38819767 0.41666667 1.0
O O14 1 0.00000000 0.72153100 0.25000000 1.0
O O15 1 0.72153100 0.00000000 0.25000000 1.0
O O16 1 0.27846900 0.27846900 0.25000000 1.0
O O17 1 0.33333333 0.94513567 0.41666667 1.0
O O18 1 0.27846900 0.00000000 0.75000000 1.0
O O19 1 0.72153100 0.72153100 0.75000000 1.0
O O20 1 0.66666667 0.05486433 0.58333333 1.0
O O21 1 0.38819767 0.33333333 0.58333333 1.0
O O22 1 0.94513567 0.61180233 0.58333333 1.0
O O23 1 0.00000000 0.27846900 0.75000000 1.0
O O24 1 0.94513567 0.33333333 0.08333333 1.0
O O25 1 0.38819767 0.05486433 0.08333333 1.0
O O26 1 0.33333333 0.38819767 0.91666667 1.0
O O27 1 0.05486433 0.66666667 0.91666667 1.0
O O28 1 0.61180233 0.94513567 0.91666667 1.0
O O29 1 0.66666667 0.61180233 0.08333333 1.0
|
449 | 42,958 |
mp-8045
| -0.885536 | 0 |
V5P3N
| 0.066783 |
['V', 'P', 'N']
|
# generated using pymatgen
data_V5P3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84816984
_cell_length_b 6.84816984
_cell_length_c 5.12748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999842
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5P3N
_chemical_formula_sum 'V10 P6 N2'
_cell_volume 208.24967680
_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 0.76868300 0.76868300 0.25000000 1
V V1 1 0.76868300 0.00000000 0.75000000 1
V V2 1 0.00000000 0.23131700 0.25000000 1
V V3 1 0.00000000 0.76868300 0.75000000 1
V V4 1 0.23131700 0.23131700 0.75000000 1
V V5 1 0.23131700 0.00000000 0.25000000 1
V V6 1 0.33333300 0.66666700 0.50000000 1
V V7 1 0.66666700 0.33333300 0.00000000 1
V V8 1 0.66666700 0.33333300 0.50000000 1
V V9 1 0.33333300 0.66666700 0.00000000 1
P P10 1 0.00000000 0.59535700 0.25000000 1
P P11 1 0.00000000 0.40464300 0.75000000 1
P P12 1 0.59535700 0.59535700 0.75000000 1
P P13 1 0.59535700 0.00000000 0.25000000 1
P P14 1 0.40464300 0.40464300 0.25000000 1
P P15 1 0.40464300 0.00000000 0.75000000 1
N N16 1 0.00000000 0.00000000 0.00000000 1
N N17 1 0.00000000 0.00000000 0.50000000 1
| 193 | 193 |
# generated using pymatgen
data_V5P3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84816984
_cell_length_b 6.84816984
_cell_length_c 5.12748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5P3N
_chemical_formula_sum 'V10 P6 N2'
_cell_volume 208.24967372
_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 0.76868300 0.76868300 0.25000000 1.0
V V1 1 0.76868300 0.00000000 0.75000000 1.0
V V2 1 0.00000000 0.23131700 0.25000000 1.0
V V3 1 0.00000000 0.76868300 0.75000000 1.0
V V4 1 0.23131700 0.23131700 0.75000000 1.0
V V5 1 0.23131700 0.00000000 0.25000000 1.0
V V6 1 0.33333333 0.66666667 0.50000000 1.0
V V7 1 0.66666667 0.33333333 0.00000000 1.0
V V8 1 0.66666667 0.33333333 0.50000000 1.0
V V9 1 0.33333333 0.66666667 0.00000000 1.0
P P10 1 0.00000000 0.59535700 0.25000000 1.0
P P11 1 0.00000000 0.40464300 0.75000000 1.0
P P12 1 0.59535700 0.59535700 0.75000000 1.0
P P13 1 0.59535700 0.00000000 0.25000000 1.0
P P14 1 0.40464300 0.40464300 0.25000000 1.0
P P15 1 0.40464300 0.00000000 0.75000000 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.50000000 1.0
|
450 | 1 |
mp-1018647
| -0.66896 | 0 |
YbNiH3
| 0 |
['Yb', 'Ni', 'H']
|
# generated using pymatgen
data_YbNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47045300
_cell_length_b 3.47045300
_cell_length_c 3.47045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiH3
_chemical_formula_sum 'Yb1 Ni1 H3'
_cell_volume 41.79828872
_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
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.00000000 0.50000000 1
H H3 1 0.00000000 0.50000000 0.00000000 1
H H4 1 0.50000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_YbNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47045300
_cell_length_b 3.47045300
_cell_length_c 3.47045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiH3
_chemical_formula_sum 'Yb1 Ni1 H3'
_cell_volume 41.79828872
_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
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.00000000 0.50000000 0.00000000 1.0
H H4 1 0.50000000 0.00000000 0.00000000 1.0
|
451 | 15,540 |
mp-1079794
| -0.549362 | 0 |
LuSiAg
| 0 |
['Ag', 'Lu', 'Si']
|
# generated using pymatgen
data_LuSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96552646
_cell_length_b 6.96552646
_cell_length_c 4.12248400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000439
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSiAg
_chemical_formula_sum 'Lu3 Si3 Ag3'
_cell_volume 173.21978058
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.42091900 0.42091900 0.50000000 1
Lu Lu1 1 0.57908100 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.57908100 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.74906200 0.74906200 0.00000000 1
Ag Ag7 1 0.25093800 0.00000000 0.00000000 1
Ag Ag8 1 0.00000000 0.25093800 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_LuSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96552646
_cell_length_b 6.96552646
_cell_length_c 4.12248400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSiAg
_chemical_formula_sum 'Lu3 Si3 Ag3'
_cell_volume 173.21978814
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.42091900 0.42091900 0.50000000 1.0
Lu Lu1 1 0.57908100 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.57908100 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.74906200 0.74906200 0.00000000 1.0
Ag Ag7 1 0.25093800 0.00000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.25093800 0.00000000 1.0
|
452 | 1,404 |
mp-569304
| 0 | 2.6904 |
C
| 0 |
['C']
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93978167
_cell_length_b 11.93978167
_cell_length_c 11.93978189
_cell_angle_alpha 11.87106582
_cell_angle_beta 11.87106582
_cell_angle_gamma 11.87106933
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 62.60103621
_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
C C0 1 0.94924400 0.94924400 0.94924400 1
C C1 1 0.28253500 0.28253500 0.28253500 1
C C2 1 0.71746500 0.71746500 0.71746500 1
C C3 1 0.05075600 0.05075600 0.05075600 1
| 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46937130
_cell_length_b 2.46937130
_cell_length_c 35.56307222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 187.80307297
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.28257733 1.0
C C1 1 0.00000000 0.00000000 0.28253500 1.0
C C2 1 0.66666667 0.33333333 0.05079833 1.0
C C3 1 0.00000000 0.00000000 0.05075600 1.0
C C4 1 0.33333333 0.66666667 0.61591067 1.0
C C5 1 0.66666667 0.33333333 0.61586833 1.0
C C6 1 0.33333333 0.66666667 0.38413167 1.0
C C7 1 0.66666667 0.33333333 0.38408933 1.0
C C8 1 0.00000000 0.00000000 0.94924400 1.0
C C9 1 0.33333333 0.66666667 0.94920167 1.0
C C10 1 0.00000000 0.00000000 0.71746500 1.0
C C11 1 0.33333333 0.66666667 0.71742267 1.0
|
453 | 18,491 |
mp-989523
| -2.802716 | 4.5732 |
Rb2NaAsF6
| 0 |
['Rb', 'Na', 'As', 'F']
|
# generated using pymatgen
data_Rb2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23203046
_cell_length_b 6.23203046
_cell_length_c 6.23203046
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaAsF6
_chemical_formula_sum 'Rb2 Na1 As1 F6'
_cell_volume 171.14873936
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76415500 0.23584500 0.23584500 1
F F5 1 0.23584500 0.23584500 0.76415500 1
F F6 1 0.23584500 0.76415500 0.76415500 1
F F7 1 0.23584500 0.76415500 0.23584500 1
F F8 1 0.76415500 0.23584500 0.76415500 1
F F9 1 0.76415500 0.76415500 0.23584500 1
| 225 | 225 |
# generated using pymatgen
data_Rb2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81342200
_cell_length_b 8.81342200
_cell_length_c 8.81342200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaAsF6
_chemical_formula_sum 'Rb8 Na4 As4 F24'
_cell_volume 684.59495687
_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
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
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.23584500 0.00000000 1.0
F F17 1 0.73584500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76415500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73584500 1.0
F F20 1 0.00000000 0.50000000 0.26415500 1.0
F F21 1 0.76415500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73584500 0.50000000 1.0
F F23 1 0.73584500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26415500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23584500 1.0
F F26 1 0.00000000 0.00000000 0.76415500 1.0
F F27 1 0.76415500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23584500 0.50000000 1.0
F F29 1 0.23584500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76415500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23584500 1.0
F F32 1 0.50000000 0.50000000 0.76415500 1.0
F F33 1 0.26415500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73584500 0.00000000 1.0
F F35 1 0.23584500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26415500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73584500 1.0
F F38 1 0.50000000 0.00000000 0.26415500 1.0
F F39 1 0.26415500 0.50000000 0.00000000 1.0
|
454 | 7,282 |
mp-2484
| -0.461104 | 0 |
SmSn3
| 0 |
['Sm', 'Sn']
|
# generated using pymatgen
data_SmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75742900
_cell_length_b 4.75742900
_cell_length_c 4.75742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSn3
_chemical_formula_sum 'Sm1 Sn3'
_cell_volume 107.67551231
_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 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_SmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75742900
_cell_length_b 4.75742900
_cell_length_c 4.75742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSn3
_chemical_formula_sum 'Sm1 Sn3'
_cell_volume 107.67551231
_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 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
|
455 | 44,467 |
mp-866811
| -1.314388 | 0.7674 |
CaSnS3
| 0.073838 |
['Ca', 'S', 'Sn']
|
# generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84345600
_cell_length_b 8.30690800
_cell_length_c 13.79083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca4 Sn4 S12'
_cell_volume 440.30320340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.06185700 0.18109300 1
Ca Ca1 1 0.25000000 0.56185700 0.31890700 1
Ca Ca2 1 0.75000000 0.93814300 0.81890700 1
Ca Ca3 1 0.75000000 0.43814300 0.68109300 1
Sn Sn4 1 0.25000000 0.32143400 0.94434900 1
Sn Sn5 1 0.25000000 0.82143400 0.55565100 1
Sn Sn6 1 0.75000000 0.67856600 0.05565100 1
Sn Sn7 1 0.75000000 0.17856600 0.44434900 1
S S8 1 0.25000000 0.48234200 0.10868000 1
S S9 1 0.25000000 0.98234200 0.39132000 1
S S10 1 0.75000000 0.51765800 0.89132000 1
S S11 1 0.75000000 0.01765800 0.60868000 1
S S12 1 0.25000000 0.35731600 0.51020300 1
S S13 1 0.25000000 0.85731600 0.98979700 1
S S14 1 0.75000000 0.64268400 0.48979700 1
S S15 1 0.75000000 0.14268400 0.01020300 1
S S16 1 0.25000000 0.19831100 0.78062600 1
S S17 1 0.25000000 0.69831100 0.71937400 1
S S18 1 0.75000000 0.80168900 0.21937400 1
S S19 1 0.75000000 0.30168900 0.28062600 1
| 62 | 62 |
# generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84345600
_cell_length_b 8.30690800
_cell_length_c 13.79083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca4 Sn4 S12'
_cell_volume 440.30320340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.56185700 0.68109300 1.0
Ca Ca1 1 0.25000000 0.06185700 0.81890700 1.0
Ca Ca2 1 0.75000000 0.43814300 0.31890700 1.0
Ca Ca3 1 0.75000000 0.93814300 0.18109300 1.0
Sn Sn4 1 0.25000000 0.82143400 0.44434900 1.0
Sn Sn5 1 0.25000000 0.32143400 0.05565100 1.0
Sn Sn6 1 0.75000000 0.17856600 0.55565100 1.0
Sn Sn7 1 0.75000000 0.67856600 0.94434900 1.0
S S8 1 0.25000000 0.98234200 0.60868000 1.0
S S9 1 0.25000000 0.48234200 0.89132000 1.0
S S10 1 0.75000000 0.01765800 0.39132000 1.0
S S11 1 0.75000000 0.51765800 0.10868000 1.0
S S12 1 0.25000000 0.85731600 0.01020300 1.0
S S13 1 0.25000000 0.35731600 0.48979700 1.0
S S14 1 0.75000000 0.14268400 0.98979700 1.0
S S15 1 0.75000000 0.64268400 0.51020300 1.0
S S16 1 0.25000000 0.69831100 0.28062600 1.0
S S17 1 0.25000000 0.19831100 0.21937400 1.0
S S18 1 0.75000000 0.30168900 0.71937400 1.0
S S19 1 0.75000000 0.80168900 0.78062600 1.0
|
456 | 6,015 |
mp-1025536
| -0.615886 | 0 |
PrGa2Ni
| 0 |
['Ga', 'Ni', 'Pr']
|
# generated using pymatgen
data_PrGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01288026
_cell_length_b 9.01288026
_cell_length_c 4.22126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.92762320
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa2Ni
_chemical_formula_sum 'Pr2 Ga4 Ni2'
_cell_volume 156.06011244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.64222700 0.35777300 0.50000000 1
Pr Pr1 1 0.35777300 0.64222700 0.50000000 1
Ga Ga2 1 0.79057800 0.20942200 0.00000000 1
Ga Ga3 1 0.20942200 0.79057800 0.00000000 1
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.92791200 0.07208800 0.00000000 1
Ni Ni7 1 0.07208800 0.92791200 0.00000000 1
| 65 | 65 |
# generated using pymatgen
data_PrGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21910000
_cell_length_b 17.52504601
_cell_length_c 4.22126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa2Ni
_chemical_formula_sum 'Pr4 Ga8 Ni4'
_cell_volume 312.12022507
_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 0.50000000 0.85777300 0.50000000 1.0
Pr Pr1 1 0.00000000 0.64222700 0.50000000 1.0
Pr Pr2 1 0.00000000 0.35777300 0.50000000 1.0
Pr Pr3 1 0.50000000 0.14222700 0.50000000 1.0
Ga Ga4 1 0.50000000 0.70942200 0.00000000 1.0
Ga Ga5 1 0.00000000 0.79057800 0.00000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.00000000 0.20942200 0.00000000 1.0
Ga Ga9 1 0.50000000 0.29057800 0.00000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.50000000 0.57208800 0.00000000 1.0
Ni Ni13 1 0.00000000 0.92791200 0.00000000 1.0
Ni Ni14 1 0.00000000 0.07208800 0.00000000 1.0
Ni Ni15 1 0.50000000 0.42791200 0.00000000 1.0
|
457 | 34,859 |
mp-555984
| -1.007606 | 0 |
EuCu2SnS4
| 0.033214 |
['Cu', 'Eu', 'S', 'Sn']
|
# generated using pymatgen
data_EuCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09129027
_cell_length_b 6.09129027
_cell_length_c 10.50652300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.07323532
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu2SnS4
_chemical_formula_sum 'Eu2 Cu4 Sn2 S8'
_cell_volume 350.16005875
_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 0.47791700 0.47791700 0.50000000 1
Eu Eu1 1 0.47791700 0.47791700 0.00000000 1
Cu Cu2 1 0.85278600 0.28116200 0.87395700 1
Cu Cu3 1 0.28116200 0.85278600 0.37395700 1
Cu Cu4 1 0.28116200 0.85278600 0.12604300 1
Cu Cu5 1 0.85278600 0.28116200 0.62604300 1
Sn Sn6 1 0.90514000 0.20878700 0.25000000 1
Sn Sn7 1 0.20878700 0.90514000 0.75000000 1
S S8 1 0.48416400 0.96633600 0.93205500 1
S S9 1 0.96633600 0.48416400 0.06794500 1
S S10 1 0.78701900 0.58633600 0.75000000 1
S S11 1 0.96633600 0.48416400 0.43205500 1
S S12 1 0.17684100 0.29428600 0.75000000 1
S S13 1 0.48416400 0.96633600 0.56794500 1
S S14 1 0.58633600 0.78701900 0.25000000 1
S S15 1 0.29428600 0.17684100 0.25000000 1
| 40 | 40 |
# generated using pymatgen
data_EuCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44918000
_cell_length_b 10.33553801
_cell_length_c 10.50652300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu2SnS4
_chemical_formula_sum 'Eu4 Cu8 Sn4 S16'
_cell_volume 700.32011842
_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 0.47791700 0.00000000 0.50000000 1.0
Eu Eu1 1 0.47791700 0.00000000 0.00000000 1.0
Eu Eu2 1 0.97791700 0.50000000 0.50000000 1.0
Eu Eu3 1 0.97791700 0.50000000 0.00000000 1.0
Cu Cu4 1 0.56697400 0.28581200 0.87395700 1.0
Cu Cu5 1 0.56697400 0.71418800 0.37395700 1.0
Cu Cu6 1 0.56697400 0.71418800 0.12604300 1.0
Cu Cu7 1 0.56697400 0.28581200 0.62604300 1.0
Cu Cu8 1 0.06697400 0.78581200 0.87395700 1.0
Cu Cu9 1 0.06697400 0.21418800 0.37395700 1.0
Cu Cu10 1 0.06697400 0.21418800 0.12604300 1.0
Cu Cu11 1 0.06697400 0.78581200 0.62604300 1.0
Sn Sn12 1 0.55696350 0.34817650 0.25000000 1.0
Sn Sn13 1 0.55696350 0.65182350 0.75000000 1.0
Sn Sn14 1 0.05696350 0.84817650 0.25000000 1.0
Sn Sn15 1 0.05696350 0.15182350 0.75000000 1.0
S S16 1 0.72525000 0.75891400 0.93205500 1.0
S S17 1 0.72525000 0.24108600 0.06794500 1.0
S S18 1 0.68667750 0.10034150 0.75000000 1.0
S S19 1 0.72525000 0.24108600 0.43205500 1.0
S S20 1 0.23556350 0.94127750 0.75000000 1.0
S S21 1 0.72525000 0.75891400 0.56794500 1.0
S S22 1 0.68667750 0.89965850 0.25000000 1.0
S S23 1 0.23556350 0.05872250 0.25000000 1.0
S S24 1 0.22525000 0.25891400 0.93205500 1.0
S S25 1 0.22525000 0.74108600 0.06794500 1.0
S S26 1 0.18667750 0.60034150 0.75000000 1.0
S S27 1 0.22525000 0.74108600 0.43205500 1.0
S S28 1 0.73556350 0.44127750 0.75000000 1.0
S S29 1 0.22525000 0.25891400 0.56794500 1.0
S S30 1 0.18667750 0.39965850 0.25000000 1.0
S S31 1 0.73556350 0.55872250 0.25000000 1.0
|
458 | 25,323 |
mp-2449
| -0.499952 | 0 |
NbRh3
| 0.008413 |
['Nb', 'Rh']
|
# generated using pymatgen
data_NbRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91068300
_cell_length_b 3.91068300
_cell_length_c 3.91068300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRh3
_chemical_formula_sum 'Nb1 Rh3'
_cell_volume 59.80780179
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_NbRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91068300
_cell_length_b 3.91068300
_cell_length_c 3.91068300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRh3
_chemical_formula_sum 'Nb1 Rh3'
_cell_volume 59.80780179
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
|
459 | 29,568 |
mp-1105973
| -1.309025 | 0.7889 |
ScAgSe2
| 0.018583 |
['Ag', 'Sc', 'Se']
|
# generated using pymatgen
data_ScAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03337000
_cell_length_b 6.77933500
_cell_length_c 13.32838600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAgSe2
_chemical_formula_sum 'Sc4 Ag4 Se8'
_cell_volume 364.44560772
_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 0.27415900 0.71017800 0.62882000 1
Sc Sc1 1 0.77415900 0.78982200 0.37118000 1
Sc Sc2 1 0.72584100 0.21017800 0.87118000 1
Sc Sc3 1 0.22584100 0.28982200 0.12882000 1
Ag Ag4 1 0.50177100 0.70521300 0.87640600 1
Ag Ag5 1 0.00177100 0.79478700 0.12359400 1
Ag Ag6 1 0.49822900 0.20521300 0.62359400 1
Ag Ag7 1 0.99822900 0.29478700 0.37640600 1
Se Se8 1 0.78106200 0.91051100 0.72655100 1
Se Se9 1 0.28106200 0.58948900 0.27344900 1
Se Se10 1 0.21893800 0.41051100 0.77344900 1
Se Se11 1 0.71893800 0.08948900 0.22655100 1
Se Se12 1 0.76851300 0.52574900 0.52873700 1
Se Se13 1 0.26851300 0.97425100 0.47126300 1
Se Se14 1 0.23148700 0.02574900 0.97126300 1
Se Se15 1 0.73148700 0.47425100 0.02873700 1
| 19 | 19 |
# generated using pymatgen
data_ScAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03337000
_cell_length_b 6.77933500
_cell_length_c 13.32838600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAgSe2
_chemical_formula_sum 'Sc4 Ag4 Se8'
_cell_volume 364.44560772
_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 0.27415900 0.71017800 0.62882000 1.0
Sc Sc1 1 0.77415900 0.78982200 0.37118000 1.0
Sc Sc2 1 0.72584100 0.21017800 0.87118000 1.0
Sc Sc3 1 0.22584100 0.28982200 0.12882000 1.0
Ag Ag4 1 0.50177100 0.70521300 0.87640600 1.0
Ag Ag5 1 0.00177100 0.79478700 0.12359400 1.0
Ag Ag6 1 0.49822900 0.20521300 0.62359400 1.0
Ag Ag7 1 0.99822900 0.29478700 0.37640600 1.0
Se Se8 1 0.78106200 0.91051100 0.72655100 1.0
Se Se9 1 0.28106200 0.58948900 0.27344900 1.0
Se Se10 1 0.21893800 0.41051100 0.77344900 1.0
Se Se11 1 0.71893800 0.08948900 0.22655100 1.0
Se Se12 1 0.76851300 0.52574900 0.52873700 1.0
Se Se13 1 0.26851300 0.97425100 0.47126300 1.0
Se Se14 1 0.23148700 0.02574900 0.97126300 1.0
Se Se15 1 0.73148700 0.47425100 0.02873700 1.0
|
460 | 5,090 |
mp-1112669
| -2.48992 | 5.0999 |
Cs2LiTbCl6
| 0 |
['Cl', 'Cs', 'Li', 'Tb']
|
# generated using pymatgen
data_Cs2LiTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52807800
_cell_length_b 7.52807800
_cell_length_c 7.52807800
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiTbCl6
_chemical_formula_sum 'Cs2 Li1 Tb1 Cl6'
_cell_volume 301.67361823
_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75005900 0.24994100 0.24994100 1
Cl Cl5 1 0.24994100 0.24994100 0.75005900 1
Cl Cl6 1 0.24994100 0.75005900 0.75005900 1
Cl Cl7 1 0.24994100 0.75005900 0.24994100 1
Cl Cl8 1 0.75005900 0.24994100 0.75005900 1
Cl Cl9 1 0.75005900 0.75005900 0.24994100 1
| 225 | 225 |
# generated using pymatgen
data_Cs2LiTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64631001
_cell_length_b 10.64631001
_cell_length_c 10.64631001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiTbCl6
_chemical_formula_sum 'Cs8 Li4 Tb4 Cl24'
_cell_volume 1206.69447502
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24994100 0.00000000 1.0
Cl Cl17 1 0.74994100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75005900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74994100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25005900 1.0
Cl Cl21 1 0.75005900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74994100 0.50000000 1.0
Cl Cl23 1 0.74994100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25005900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24994100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75005900 1.0
Cl Cl27 1 0.75005900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24994100 0.50000000 1.0
Cl Cl29 1 0.24994100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75005900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24994100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75005900 1.0
Cl Cl33 1 0.25005900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74994100 0.00000000 1.0
Cl Cl35 1 0.24994100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25005900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74994100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25005900 1.0
Cl Cl39 1 0.25005900 0.50000000 0.00000000 1.0
|
461 | 12,482 |
mp-9687
| -0.485978 | 1.4329 |
K2PAu
| 0 |
['K', 'P', 'Au']
|
# generated using pymatgen
data_K2PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18373149
_cell_length_b 6.18373149
_cell_length_c 6.35637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.34486606
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PAu
_chemical_formula_sum 'K4 P2 Au2'
_cell_volume 233.23546055
_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 0.31887600 0.97163900 0.75000000 1
K K1 1 0.68112400 0.02836100 0.25000000 1
K K2 1 0.02836100 0.68112400 0.25000000 1
K K3 1 0.97163900 0.31887600 0.75000000 1
P P4 1 0.25298300 0.25298300 0.25000000 1
P P5 1 0.74701700 0.74701700 0.75000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
| 63 | 63 |
# generated using pymatgen
data_K2PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41316600
_cell_length_b 9.89945000
_cell_length_c 6.35637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PAu
_chemical_formula_sum 'K8 P4 Au4'
_cell_volume 466.47092144
_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 0.64525750 0.67361850 0.75000000 1.0
K K1 1 0.35474250 0.32638150 0.25000000 1.0
K K2 1 0.35474250 0.67361850 0.25000000 1.0
K K3 1 0.64525750 0.32638150 0.75000000 1.0
K K4 1 0.14525750 0.17361850 0.75000000 1.0
K K5 1 0.85474250 0.82638150 0.25000000 1.0
K K6 1 0.85474250 0.17361850 0.25000000 1.0
K K7 1 0.14525750 0.82638150 0.75000000 1.0
P P8 1 0.25298300 0.00000000 0.25000000 1.0
P P9 1 0.74701700 0.00000000 0.75000000 1.0
P P10 1 0.75298300 0.50000000 0.25000000 1.0
P P11 1 0.24701700 0.50000000 0.75000000 1.0
Au Au12 1 0.50000000 0.00000000 0.50000000 1.0
Au Au13 1 0.50000000 0.00000000 0.00000000 1.0
Au Au14 1 0.00000000 0.50000000 0.50000000 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
|
462 | 26,087 |
mp-1185337
| -0.176469 | 0 |
LiHg3
| 0.010433 |
['Hg', 'Li']
|
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41008429
_cell_length_b 5.41008429
_cell_length_c 5.41008429
_cell_angle_alpha 129.16323661
_cell_angle_beta 129.16323661
_cell_angle_gamma 74.74806062
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li1 Hg3'
_cell_volume 92.73413017
_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 0.00000000 1
Hg Hg1 1 0.75000000 0.25000000 0.50000000 1
Hg Hg2 1 0.25000000 0.75000000 0.50000000 1
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64428600
_cell_length_b 4.64428600
_cell_length_c 8.59867799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li2 Hg6'
_cell_volume 185.46825997
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.00000000 0.75000000 1.0
Hg Hg3 1 0.00000000 0.50000000 0.75000000 1.0
Hg Hg4 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.50000000 0.25000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.25000000 1.0
Hg Hg7 1 0.00000000 0.00000000 0.50000000 1.0
|
463 | 15,462 |
mp-867180
| -2.322307 | 2.5717 |
Pm2S3
| 0 |
['Pm', 'S']
|
# generated using pymatgen
data_Pm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52225609
_cell_length_b 7.52225609
_cell_length_c 7.52225624
_cell_angle_alpha 56.65517785
_cell_angle_beta 56.65517785
_cell_angle_gamma 56.65518339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2S3
_chemical_formula_sum 'Pm4 S6'
_cell_volume 277.72291899
_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 0.85303900 0.85303900 0.85303900 1
Pm Pm1 1 0.64696100 0.64696100 0.64696100 1
Pm Pm2 1 0.35303900 0.35303900 0.35303900 1
Pm Pm3 1 0.14696100 0.14696100 0.14696100 1
S S4 1 0.95363800 0.25000000 0.54636200 1
S S5 1 0.25000000 0.54636200 0.95363800 1
S S6 1 0.54636200 0.95363800 0.25000000 1
S S7 1 0.45363800 0.04636200 0.75000000 1
S S8 1 0.75000000 0.45363800 0.04636200 1
S S9 1 0.04636200 0.75000000 0.45363800 1
| 167 | 167 |
# generated using pymatgen
data_Pm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13880372
_cell_length_b 7.13880372
_cell_length_c 18.87780404
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2S3
_chemical_formula_sum 'Pm12 S18'
_cell_volume 833.16877894
_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
Pm Pm0 1 0.66666667 0.33333333 0.18637233 1.0
Pm Pm1 1 0.33333333 0.66666667 0.31362767 1.0
Pm Pm2 1 0.33333333 0.66666667 0.01970567 1.0
Pm Pm3 1 0.00000000 0.00000000 0.14696100 1.0
Pm Pm4 1 0.33333333 0.66666667 0.51970567 1.0
Pm Pm5 1 0.00000000 0.00000000 0.64696100 1.0
Pm Pm6 1 0.00000000 0.00000000 0.35303900 1.0
Pm Pm7 1 0.66666667 0.33333333 0.48029433 1.0
Pm Pm8 1 0.00000000 0.00000000 0.85303900 1.0
Pm Pm9 1 0.66666667 0.33333333 0.98029433 1.0
Pm Pm10 1 0.66666667 0.33333333 0.68637233 1.0
Pm Pm11 1 0.33333333 0.66666667 0.81362767 1.0
S S12 1 0.70363800 0.70363800 0.25000000 1.0
S S13 1 0.00000000 0.29636200 0.25000000 1.0
S S14 1 0.29636200 0.00000000 0.25000000 1.0
S S15 1 0.37030467 0.33333333 0.08333333 1.0
S S16 1 0.66666667 0.03697133 0.08333333 1.0
S S17 1 0.96302867 0.62969533 0.08333333 1.0
S S18 1 0.37030467 0.03697133 0.58333333 1.0
S S19 1 0.66666667 0.62969533 0.58333333 1.0
S S20 1 0.96302867 0.33333333 0.58333333 1.0
S S21 1 0.03697133 0.66666667 0.41666667 1.0
S S22 1 0.33333333 0.37030467 0.41666667 1.0
S S23 1 0.62969533 0.96302867 0.41666667 1.0
S S24 1 0.03697133 0.37030467 0.91666667 1.0
S S25 1 0.33333333 0.96302867 0.91666667 1.0
S S26 1 0.62969533 0.66666667 0.91666667 1.0
S S27 1 0.70363800 0.00000000 0.75000000 1.0
S S28 1 0.00000000 0.70363800 0.75000000 1.0
S S29 1 0.29636200 0.29636200 0.75000000 1.0
|
464 | 22,950 |
mp-862946
| -0.284083 | 0 |
Li2PmSi
| 0.003406 |
['Li', 'Pm', 'Si']
|
# generated using pymatgen
data_Li2PmSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61813277
_cell_length_b 4.61813277
_cell_length_c 4.61813277
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PmSi
_chemical_formula_sum 'Li2 Pm1 Si1'
_cell_volume 69.64408658
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Li2PmSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53102600
_cell_length_b 6.53102600
_cell_length_c 6.53102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PmSi
_chemical_formula_sum 'Li8 Pm4 Si4'
_cell_volume 278.57634582
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm8 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm9 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm10 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm11 1 0.50000000 0.00000000 0.00000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
465 | 36,103 |
mp-1183611
| 0.039516 | 0 |
CaYb3
| 0.039516 |
['Ca', 'Yb']
|
# generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86312388
_cell_length_b 7.86312388
_cell_length_c 6.19999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999900
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3
_chemical_formula_sum 'Ca2 Yb6'
_cell_volume 331.98016855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333300 0.66666700 0.75000000 1
Ca Ca1 1 0.66666700 0.33333300 0.25000000 1
Yb Yb2 1 0.16649100 0.33298200 0.25000000 1
Yb Yb3 1 0.66701800 0.83350900 0.25000000 1
Yb Yb4 1 0.16649100 0.83350900 0.25000000 1
Yb Yb5 1 0.83350900 0.66701800 0.75000000 1
Yb Yb6 1 0.33298200 0.16649100 0.75000000 1
Yb Yb7 1 0.83350900 0.16649100 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86312388
_cell_length_b 7.86312388
_cell_length_c 6.19999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3
_chemical_formula_sum 'Ca2 Yb6'
_cell_volume 331.98016510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.75000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.25000000 1.0
Yb Yb2 1 0.16649100 0.33298200 0.25000000 1.0
Yb Yb3 1 0.66701800 0.83350900 0.25000000 1.0
Yb Yb4 1 0.16649100 0.83350900 0.25000000 1.0
Yb Yb5 1 0.83350900 0.66701800 0.75000000 1.0
Yb Yb6 1 0.33298200 0.16649100 0.75000000 1.0
Yb Yb7 1 0.83350900 0.16649100 0.75000000 1.0
|
466 | 7,072 |
mp-1105549
| -2.140347 | 1.7489 |
BaHfS3
| 0 |
['Ba', 'Hf', 'S']
|
# generated using pymatgen
data_BaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00103100
_cell_length_b 7.09531800
_cell_length_c 10.01967700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfS3
_chemical_formula_sum 'Ba4 Hf4 S12'
_cell_volume 497.72285868
_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 0.48829300 0.54729700 0.25000000 1
Ba Ba1 1 0.01170700 0.04729700 0.25000000 1
Ba Ba2 1 0.51170700 0.45270300 0.75000000 1
Ba Ba3 1 0.98829300 0.95270300 0.75000000 1
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1
Hf Hf6 1 0.00000000 0.50000000 0.50000000 1
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.94405000 0.49917400 0.25000000 1
S S9 1 0.55595000 0.99917400 0.25000000 1
S S10 1 0.05595000 0.50082600 0.75000000 1
S S11 1 0.44405000 0.00082600 0.75000000 1
S S12 1 0.71103500 0.71104300 0.97108900 1
S S13 1 0.78896500 0.21104300 0.52891100 1
S S14 1 0.28896500 0.28895700 0.47108900 1
S S15 1 0.21103500 0.78895700 0.02891100 1
S S16 1 0.28896500 0.28895700 0.02891100 1
S S17 1 0.21103500 0.78895700 0.47108900 1
S S18 1 0.71103500 0.71104300 0.52891100 1
S S19 1 0.78896500 0.21104300 0.97108900 1
| 62 | 62 |
# generated using pymatgen
data_BaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00103100
_cell_length_b 7.09531800
_cell_length_c 10.01967700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfS3
_chemical_formula_sum 'Ba4 Hf4 S12'
_cell_volume 497.72285868
_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 0.48829300 0.54729700 0.25000000 1.0
Ba Ba1 1 0.01170700 0.04729700 0.25000000 1.0
Ba Ba2 1 0.51170700 0.45270300 0.75000000 1.0
Ba Ba3 1 0.98829300 0.95270300 0.75000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.94405000 0.49917400 0.25000000 1.0
S S9 1 0.55595000 0.99917400 0.25000000 1.0
S S10 1 0.05595000 0.50082600 0.75000000 1.0
S S11 1 0.44405000 0.00082600 0.75000000 1.0
S S12 1 0.71103500 0.71104300 0.97108900 1.0
S S13 1 0.78896500 0.21104300 0.52891100 1.0
S S14 1 0.28896500 0.28895700 0.47108900 1.0
S S15 1 0.21103500 0.78895700 0.02891100 1.0
S S16 1 0.28896500 0.28895700 0.02891100 1.0
S S17 1 0.21103500 0.78895700 0.47108900 1.0
S S18 1 0.71103500 0.71104300 0.52891100 1.0
S S19 1 0.78896500 0.21104300 0.97108900 1.0
|
467 | 2,308 |
mp-23959
| -2.191581 | 5.4404 |
KP(HO2)2
| 0 |
['K', 'P', 'H', 'O']
|
# generated using pymatgen
data_KP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56384323
_cell_length_b 6.44058874
_cell_length_c 6.40535558
_cell_angle_alpha 72.14487472
_cell_angle_beta 54.14328292
_cell_angle_gamma 53.71184236
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP(HO2)2
_chemical_formula_sum 'K2 P2 H4 O8'
_cell_volume 203.46976245
_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 0.75457000 0.74543000 0.74543000 1
K K1 1 0.50457000 0.49543000 0.49543000 1
P P2 1 0.23503500 0.26496500 0.26496500 1
P P3 1 0.98503500 0.01496500 0.01496500 1
H H4 1 0.97380400 0.65911600 0.10310300 1
H H5 1 0.26397700 0.10310300 0.65911600 1
H H6 1 0.14689700 0.98602300 0.27619600 1
H H7 1 0.59088400 0.27619600 0.98602300 1
O O8 1 0.78419600 0.27861600 0.98160400 1
O O9 1 0.95558300 0.98160400 0.27861600 1
O O10 1 0.26839600 0.29441700 0.46580400 1
O O11 1 0.97138400 0.46580400 0.29441700 1
O O12 1 0.26605900 0.96238200 0.79788500 1
O O13 1 0.97367500 0.79788500 0.96238200 1
O O14 1 0.45211500 0.27632500 0.98394100 1
O O15 1 0.28761800 0.98394100 0.27632500 1
| 43 | 43 |
# generated using pymatgen
data_KP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11309200
_cell_length_b 10.65449400
_cell_length_c 10.73911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP(HO2)2
_chemical_formula_sum 'K8 P8 H16 O32'
_cell_volume 813.87905018
_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
K K0 1 0.75457000 0.25000000 0.25000000 1.0
K K1 1 0.50457000 0.00000000 0.00000000 1.0
K K2 1 0.25457000 0.25000000 0.75000000 1.0
K K3 1 0.00457000 0.00000000 0.50000000 1.0
K K4 1 0.25457000 0.75000000 0.25000000 1.0
K K5 1 0.00457000 0.50000000 0.00000000 1.0
K K6 1 0.75457000 0.75000000 0.75000000 1.0
K K7 1 0.50457000 0.50000000 0.50000000 1.0
P P8 1 0.73503500 0.75000000 0.25000000 1.0
P P9 1 0.98503500 0.00000000 0.00000000 1.0
P P10 1 0.23503500 0.75000000 0.75000000 1.0
P P11 1 0.48503500 0.00000000 0.50000000 1.0
P P12 1 0.23503500 0.25000000 0.25000000 1.0
P P13 1 0.48503500 0.50000000 0.00000000 1.0
P P14 1 0.73503500 0.25000000 0.75000000 1.0
P P15 1 0.98503500 0.50000000 0.50000000 1.0
H H16 1 0.61889050 0.96154650 0.31646000 1.0
H H17 1 0.11889050 0.03845350 0.18354000 1.0
H H18 1 0.36889050 0.28845350 0.06646000 1.0
H H19 1 0.86889050 0.71154650 0.43354000 1.0
H H20 1 0.11889050 0.96154650 0.81646000 1.0
H H21 1 0.61889050 0.03845350 0.68354000 1.0
H H22 1 0.86889050 0.28845350 0.56646000 1.0
H H23 1 0.36889050 0.71154650 0.93354000 1.0
H H24 1 0.11889050 0.46154650 0.31646000 1.0
H H25 1 0.61889050 0.53845350 0.18354000 1.0
H H26 1 0.86889050 0.78845350 0.06646000 1.0
H H27 1 0.36889050 0.21154650 0.43354000 1.0
H H28 1 0.61889050 0.46154650 0.81646000 1.0
H H29 1 0.11889050 0.53845350 0.68354000 1.0
H H30 1 0.36889050 0.78845350 0.56646000 1.0
H H31 1 0.86889050 0.21154650 0.93354000 1.0
O O32 1 0.86989000 0.11710000 0.03140600 1.0
O O33 1 0.86989000 0.38290000 0.46859400 1.0
O O34 1 0.11989000 0.13290000 0.28140600 1.0
O O35 1 0.61989000 0.86710000 0.21859400 1.0
O O36 1 0.61986650 0.46802800 0.11422050 1.0
O O37 1 0.61986650 0.03197200 0.38577950 1.0
O O38 1 0.86986650 0.78197200 0.36422050 1.0
O O39 1 0.36986650 0.21802800 0.13577950 1.0
O O40 1 0.36989000 0.11710000 0.53140600 1.0
O O41 1 0.36989000 0.38290000 0.96859400 1.0
O O42 1 0.61989000 0.13290000 0.78140600 1.0
O O43 1 0.11989000 0.86710000 0.71859400 1.0
O O44 1 0.11986650 0.46802800 0.61422050 1.0
O O45 1 0.11986650 0.03197200 0.88577950 1.0
O O46 1 0.36986650 0.78197200 0.86422050 1.0
O O47 1 0.86986650 0.21802800 0.63577950 1.0
O O48 1 0.36989000 0.61710000 0.03140600 1.0
O O49 1 0.36989000 0.88290000 0.46859400 1.0
O O50 1 0.61989000 0.63290000 0.28140600 1.0
O O51 1 0.11989000 0.36710000 0.21859400 1.0
O O52 1 0.11986650 0.96802800 0.11422050 1.0
O O53 1 0.11986650 0.53197200 0.38577950 1.0
O O54 1 0.36986650 0.28197200 0.36422050 1.0
O O55 1 0.86986650 0.71802800 0.13577950 1.0
O O56 1 0.86989000 0.61710000 0.53140600 1.0
O O57 1 0.86989000 0.88290000 0.96859400 1.0
O O58 1 0.11989000 0.63290000 0.78140600 1.0
O O59 1 0.61989000 0.36710000 0.71859400 1.0
O O60 1 0.61986650 0.96802800 0.61422050 1.0
O O61 1 0.61986650 0.53197200 0.88577950 1.0
O O62 1 0.86986650 0.28197200 0.86422050 1.0
O O63 1 0.36986650 0.71802800 0.63577950 1.0
|
468 | 1,489 |
mp-9321
| -2.20844 | 0.9291 |
Ba2HfS4
| 0 |
['Ba', 'Hf', 'S']
|
# generated using pymatgen
data_Ba2HfS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67590223
_cell_length_b 8.67590223
_cell_length_c 8.67590223
_cell_angle_alpha 146.73464282
_cell_angle_beta 146.73464282
_cell_angle_gamma 47.75684814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfS4
_chemical_formula_sum 'Ba2 Hf1 S4'
_cell_volume 195.69890249
_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 0.35781300 0.35781300 0.00000000 1
Ba Ba1 1 0.64218700 0.64218700 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.50000000 1
S S5 1 0.83818200 0.83818200 0.00000000 1
S S6 1 0.16181800 0.16181800 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Ba2HfS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96669200
_cell_length_b 4.96669200
_cell_length_c 15.86660200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfS4
_chemical_formula_sum 'Ba4 Hf2 S8'
_cell_volume 391.39780522
_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 0.00000000 0.00000000 0.64218700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.85781300 1.0
Ba Ba2 1 0.50000000 0.50000000 0.14218700 1.0
Ba Ba3 1 0.00000000 0.00000000 0.35781300 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.50000000 0.00000000 0.00000000 1.0
S S7 1 0.00000000 0.50000000 0.00000000 1.0
S S8 1 0.50000000 0.50000000 0.66181800 1.0
S S9 1 0.00000000 0.00000000 0.83818200 1.0
S S10 1 0.00000000 0.50000000 0.50000000 1.0
S S11 1 0.50000000 0.00000000 0.50000000 1.0
S S12 1 0.00000000 0.00000000 0.16181800 1.0
S S13 1 0.50000000 0.50000000 0.33818200 1.0
|
469 | 30,851 |
mp-510311
| -0.410934 | 0 |
BaZnPb
| 0.020345 |
['Ba', 'Zn', 'Pb']
|
# generated using pymatgen
data_BaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88677586
_cell_length_b 4.88677586
_cell_length_c 9.86969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999814
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnPb
_chemical_formula_sum 'Ba2 Zn2 Pb2'
_cell_volume 204.11701661
_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 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
Pb Pb4 1 0.33333300 0.66666700 0.25000000 1
Pb Pb5 1 0.66666700 0.33333300 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_BaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88677586
_cell_length_b 4.88677586
_cell_length_c 9.86969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnPb
_chemical_formula_sum 'Ba2 Zn2 Pb2'
_cell_volume 204.11701257
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
Pb Pb4 1 0.33333333 0.66666667 0.25000000 1.0
Pb Pb5 1 0.66666667 0.33333333 0.75000000 1.0
|
470 | 21,153 |
mp-1215517
| -0.255964 | 0 |
Zr2MnFe3
| 0.001225 |
['Fe', 'Mn', 'Zr']
|
# generated using pymatgen
data_Zr2MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02616111
_cell_length_b 5.02616111
_cell_length_c 5.02616109
_cell_angle_alpha 59.33005224
_cell_angle_beta 59.33005224
_cell_angle_gamma 59.33006137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2MnFe3
_chemical_formula_sum 'Zr2 Mn1 Fe3'
_cell_volume 88.41365479
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.12458200 0.12458200 0.12458200 1
Zr Zr1 1 0.87541800 0.87541800 0.87541800 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_Zr2MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97517965
_cell_length_b 4.97517965
_cell_length_c 12.37349687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2MnFe3
_chemical_formula_sum 'Zr6 Mn3 Fe9'
_cell_volume 265.24097698
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.12458200 1.0
Zr Zr1 1 0.66666667 0.33333333 0.20875133 1.0
Zr Zr2 1 0.66666667 0.33333333 0.45791533 1.0
Zr Zr3 1 0.33333333 0.66666667 0.54208467 1.0
Zr Zr4 1 0.33333333 0.66666667 0.79124867 1.0
Zr Zr5 1 0.00000000 0.00000000 0.87541800 1.0
Mn Mn6 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn7 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn8 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe13 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe14 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe15 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe16 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe17 1 0.83333333 0.66666667 0.66666667 1.0
|
471 | 42,540 |
mp-1094479
| 0.056644 | 0 |
MgZr
| 0.067378 |
['Mg', 'Zr']
|
# generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80483679
_cell_length_b 5.80483679
_cell_length_c 5.80483706
_cell_angle_alpha 30.62388298
_cell_angle_beta 30.62388298
_cell_angle_gamma 30.62388483
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg1 Zr1'
_cell_volume 45.00084111
_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
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
| 166 | 166 |
# generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06581395
_cell_length_b 3.06581395
_cell_length_c 16.58516011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg3 Zr3'
_cell_volume 135.00252483
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg2 1 0.33333333 0.66666667 0.66666667 1.0
Zr Zr3 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr4 1 1.00000000 1.00000000 0.50000000 1.0
Zr Zr5 1 0.66666667 0.33333333 0.83333333 1.0
|
472 | 42,882 |
mp-754178
| -2.703442 | 1.0959 |
Mn5OF11
| 0.067383 |
['F', 'Mn', 'O']
|
# generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53843660
_cell_length_b 5.79992512
_cell_length_c 9.33213732
_cell_angle_alpha 107.43100986
_cell_angle_beta 90.25807225
_cell_angle_gamma 64.58771390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 255.64249980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99537300 0.98579300 0.32996300 1
Mn Mn1 1 0.47472800 0.05422700 0.16146000 1
Mn Mn2 1 0.76659900 0.43526300 0.07141700 1
Mn Mn3 1 0.00598400 0.98002400 0.66487900 1
Mn Mn4 1 0.50578300 0.01310700 0.84078300 1
O O5 1 0.54191100 0.22189300 0.03330400 1
F F6 1 0.04975200 0.21868700 0.19463700 1
F F7 1 0.02986200 0.19397900 0.55596300 1
F F8 1 0.05481200 0.21450300 0.86894400 1
F F9 1 0.58771400 0.22247100 0.74189500 1
F F10 1 0.57641800 0.24387000 0.33318300 1
F F11 1 0.42515500 0.80888200 0.66569100 1
F F12 1 0.49231400 0.78442700 0.96377100 1
F F13 1 0.42854400 0.80203000 0.24883500 1
F F14 1 0.89877100 0.73963600 0.14112600 1
F F15 1 0.98994800 0.75845200 0.46984000 1
F F16 1 0.94009600 0.77781900 0.76804400 1
| 1 | 1 |
# generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53843660
_cell_length_b 5.79992512
_cell_length_c 9.39683100
_cell_angle_alpha 71.35361282
_cell_angle_beta 74.90653975
_cell_angle_gamma 64.58771390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 255.64249985
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99537300 0.65583000 0.32996300 1.0
Mn Mn1 1 0.47472800 0.89276700 0.16146000 1.0
Mn Mn2 1 0.76659900 0.36384600 0.07141700 1.0
Mn Mn3 1 0.00598400 0.31514500 0.66487900 1.0
Mn Mn4 1 0.50578300 0.17232400 0.84078300 1.0
O O5 1 0.54191100 0.18858900 0.03330400 1.0
F F6 1 0.04975200 0.02405000 0.19463700 1.0
F F7 1 0.02986200 0.63801600 0.55596300 1.0
F F8 1 0.05481200 0.34555900 0.86894400 1.0
F F9 1 0.58771400 0.48057600 0.74189500 1.0
F F10 1 0.57641800 0.91068700 0.33318300 1.0
F F11 1 0.42515500 0.14319100 0.66569100 1.0
F F12 1 0.49231400 0.82065600 0.96377100 1.0
F F13 1 0.42854400 0.55319500 0.24883500 1.0
F F14 1 0.89877100 0.59851000 0.14112600 1.0
F F15 1 0.98994800 0.28861200 0.46984000 1.0
F F16 1 0.94009600 0.00977500 0.76804400 1.0
|
473 | 28,422 |
mp-754212
| -1.977387 | 3.9768 |
BaSr2I6
| 0.014299 |
['Ba', 'I', 'Sr']
|
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37100973
_cell_length_b 8.37100973
_cell_length_c 7.64038500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba1 Sr2 I6'
_cell_volume 463.66207832
_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 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.33333300 0.66666700 0.50000000 1
Sr Sr2 1 0.66666700 0.33333300 0.50000000 1
I I3 1 0.00000000 0.65411200 0.74184800 1
I I4 1 0.00000000 0.34588800 0.25815200 1
I I5 1 0.34588800 0.34588800 0.74184800 1
I I6 1 0.65411200 0.65411200 0.25815200 1
I I7 1 0.34588800 0.00000000 0.25815200 1
I I8 1 0.65411200 0.00000000 0.74184800 1
| 162 | 162 |
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37100973
_cell_length_b 8.37100973
_cell_length_c 7.64038500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba1 Sr2 I6'
_cell_volume 463.66206857
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.50000000 1.0
Sr Sr2 1 0.66666667 0.33333333 0.50000000 1.0
I I3 1 0.00000000 0.65411200 0.74184800 1.0
I I4 1 0.00000000 0.34588800 0.25815200 1.0
I I5 1 0.34588800 0.34588800 0.74184800 1.0
I I6 1 0.65411200 0.65411200 0.25815200 1.0
I I7 1 0.34588800 0.00000000 0.25815200 1.0
I I8 1 0.65411200 0.00000000 0.74184800 1.0
|
474 | 34,448 |
mp-770627
| -2.021164 | 0.1892 |
Li2MnFeO4
| 0.031241 |
['Fe', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li2MnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96026829
_cell_length_b 5.96026829
_cell_length_c 5.96026829
_cell_angle_alpha 119.12867940
_cell_angle_beta 118.52814008
_cell_angle_gamma 92.04228164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnFeO4
_chemical_formula_sum 'Li4 Mn2 Fe2 O8'
_cell_volume 152.26257964
_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
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.75774600 0.76251800 0.50477200 1
O O9 1 0.22133700 0.23571700 0.98562000 1
O O10 1 0.75774600 0.25297400 0.99522800 1
O O11 1 0.75009800 0.23571700 0.51438000 1
O O12 1 0.24990200 0.76428300 0.48562000 1
O O13 1 0.24225400 0.74702600 0.00477200 1
O O14 1 0.77866300 0.76428300 0.01438000 1
O O15 1 0.24225400 0.23748200 0.49522800 1
| 74 | 74 |
# generated using pymatgen
data_Li2MnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03859200
_cell_length_b 6.09237200
_cell_length_c 8.27753601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnFeO4
_chemical_formula_sum 'Li8 Mn4 Fe4 O16'
_cell_volume 304.52515993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.25000000 0.25000000 0.25000000 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.00000000 0.50000000 0.50000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe14 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe15 1 0.75000000 0.75000000 0.25000000 1.0
O O16 1 0.25477200 0.25000000 0.50774600 1.0
O O17 1 0.50000000 0.48562000 0.73571700 1.0
O O18 1 0.24522800 0.75000000 0.00774600 1.0
O O19 1 0.00000000 0.51438000 0.23571700 1.0
O O20 1 0.50000000 0.98562000 0.26428300 1.0
O O21 1 0.25477200 0.75000000 0.49225400 1.0
O O22 1 0.00000000 0.01438000 0.76428300 1.0
O O23 1 0.24522800 0.25000000 0.99225400 1.0
O O24 1 0.75477200 0.75000000 0.00774600 1.0
O O25 1 0.00000000 0.98562000 0.23571700 1.0
O O26 1 0.74522800 0.25000000 0.50774600 1.0
O O27 1 0.50000000 0.01438000 0.73571700 1.0
O O28 1 0.00000000 0.48562000 0.76428300 1.0
O O29 1 0.75477200 0.25000000 0.99225400 1.0
O O30 1 0.50000000 0.51438000 0.26428300 1.0
O O31 1 0.74522800 0.75000000 0.49225400 1.0
|
475 | 23,290 |
mp-12912
| -2.737936 | 0.1501 |
Ba2PrRuO6
| 0.004915 |
['Ba', 'O', 'Pr', 'Ru']
|
# generated using pymatgen
data_Ba2PrRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10326490
_cell_length_b 6.10326490
_cell_length_c 6.10326490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrRuO6
_chemical_formula_sum 'Ba2 Pr1 Ru1 O6'
_cell_volume 160.75765516
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72947800 0.72947800 0.27052300 1
O O5 1 0.72947700 0.27052200 0.72947800 1
O O6 1 0.27052200 0.72947800 0.27052300 1
O O7 1 0.72947800 0.27052200 0.27052200 1
O O8 1 0.27052200 0.27052200 0.72947800 1
O O9 1 0.27052200 0.72947800 0.72947800 1
| 225 | 225 |
# generated using pymatgen
data_Ba2PrRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63132000
_cell_length_b 8.63132000
_cell_length_c 8.63132000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrRuO6
_chemical_formula_sum 'Ba8 Pr4 Ru4 O24'
_cell_volume 643.03061982
_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 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.72947800 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.22947800 1.0
O O18 1 0.00000000 0.50000000 0.77052200 1.0
O O19 1 0.00000000 0.27052200 0.00000000 1.0
O O20 1 0.77052200 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.72947800 0.00000000 1.0
O O22 1 0.72947800 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.72947800 1.0
O O24 1 0.00000000 0.00000000 0.27052200 1.0
O O25 1 0.00000000 0.77052200 0.50000000 1.0
O O26 1 0.77052200 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.22947800 0.50000000 1.0
O O28 1 0.22947800 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.72947800 1.0
O O30 1 0.50000000 0.50000000 0.27052200 1.0
O O31 1 0.50000000 0.27052200 0.50000000 1.0
O O32 1 0.27052200 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.72947800 0.50000000 1.0
O O34 1 0.22947800 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.22947800 1.0
O O36 1 0.50000000 0.00000000 0.77052200 1.0
O O37 1 0.50000000 0.77052200 0.00000000 1.0
O O38 1 0.27052200 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.22947800 0.00000000 1.0
|
476 | 9,694 |
mp-1219800
| -0.401866 | 0 |
Ni6Ge2P
| 0 |
['Ge', 'Ni', 'P']
|
# generated using pymatgen
data_Ni6Ge2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16668263
_cell_length_b 6.16668263
_cell_length_c 3.19795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000679
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6Ge2P
_chemical_formula_sum 'Ni6 Ge2 P1'
_cell_volume 105.31899100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74809600 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.74809600 0.00000000 1
Ni Ni2 1 0.25190400 0.25190400 0.00000000 1
Ni Ni3 1 0.38873200 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.38873200 0.50000000 1
Ni Ni5 1 0.61126800 0.61126800 0.50000000 1
Ge Ge6 1 0.33333300 0.66666700 0.00000000 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.00000000 0.00000000 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_Ni6Ge2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16668263
_cell_length_b 6.16668263
_cell_length_c 3.19795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6Ge2P
_chemical_formula_sum 'Ni6 Ge2 P1'
_cell_volume 105.31899810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.74809600 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.74809600 0.00000000 1.0
Ni Ni2 1 0.25190400 0.25190400 0.00000000 1.0
Ni Ni3 1 0.38873200 0.00000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.38873200 0.50000000 1.0
Ni Ni5 1 0.61126800 0.61126800 0.50000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
P P8 1 0.00000000 0.00000000 0.50000000 1.0
|
477 | 25,348 |
mp-34467
| -1.010856 | 1.8997 |
Zn(GaS2)2
| 0.008577 |
['Zn', 'Ga', 'S']
|
# generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57844840
_cell_length_b 6.57844840
_cell_length_c 6.57844840
_cell_angle_alpha 133.05512002
_cell_angle_beta 133.05512002
_cell_angle_gamma 68.56759844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume 149.27384806
_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
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.64079100 0.64079100 0.52559200 1
S S4 1 0.88480100 0.35920900 0.00000000 1
S S5 1 0.11519900 0.11519900 0.47440800 1
S S6 1 0.35920900 0.88480100 0.00000000 1
| 121 | 121 |
# generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24049600
_cell_length_b 5.24049600
_cell_length_c 10.87098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn2 Ga4 S8'
_cell_volume 298.54769644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.25000000 1.0
S S6 1 0.73720400 0.26279600 0.62200500 1.0
S S7 1 0.76279600 0.76279600 0.87799500 1.0
S S8 1 0.26279600 0.73720400 0.62200500 1.0
S S9 1 0.23720400 0.23720400 0.87799500 1.0
S S10 1 0.23720400 0.76279600 0.12200500 1.0
S S11 1 0.26279600 0.26279600 0.37799500 1.0
S S12 1 0.76279600 0.23720400 0.12200500 1.0
S S13 1 0.73720400 0.73720400 0.37799500 1.0
|
478 | 33,860 |
mp-4535
| -3.036926 | 3.4151 |
PrGaO3
| 0.029261 |
['Ga', 'O', 'Pr']
|
# generated using pymatgen
data_PrGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50864100
_cell_length_b 5.60953700
_cell_length_c 7.83722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaO3
_chemical_formula_sum 'Pr4 Ga4 O12'
_cell_volume 242.17738232
_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 0.01158900 0.95365400 0.75000000 1
Pr Pr1 1 0.51158900 0.54634600 0.25000000 1
Pr Pr2 1 0.48841100 0.45365400 0.75000000 1
Pr Pr3 1 0.98841100 0.04634600 0.25000000 1
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1
Ga Ga6 1 0.00000000 0.50000000 0.00000000 1
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71195600 0.28944600 0.45562900 1
O O9 1 0.21195600 0.21055400 0.54437100 1
O O10 1 0.78804400 0.78944600 0.04437100 1
O O11 1 0.28804400 0.71055400 0.95562900 1
O O12 1 0.28804400 0.71055400 0.54437100 1
O O13 1 0.78804400 0.78944600 0.45562900 1
O O14 1 0.21195600 0.21055400 0.95562900 1
O O15 1 0.71195600 0.28944600 0.04437100 1
O O16 1 0.08243100 0.48047700 0.25000000 1
O O17 1 0.58243100 0.01952300 0.75000000 1
O O18 1 0.41756900 0.98047700 0.25000000 1
O O19 1 0.91756900 0.51952300 0.75000000 1
| 62 | 62 |
# generated using pymatgen
data_PrGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50864100
_cell_length_b 5.60953700
_cell_length_c 7.83722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaO3
_chemical_formula_sum 'Pr4 Ga4 O12'
_cell_volume 242.17738232
_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 0.01158900 0.95365400 0.75000000 1.0
Pr Pr1 1 0.51158900 0.54634600 0.25000000 1.0
Pr Pr2 1 0.48841100 0.45365400 0.75000000 1.0
Pr Pr3 1 0.98841100 0.04634600 0.25000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.71195600 0.28944600 0.45562900 1.0
O O9 1 0.21195600 0.21055400 0.54437100 1.0
O O10 1 0.78804400 0.78944600 0.04437100 1.0
O O11 1 0.28804400 0.71055400 0.95562900 1.0
O O12 1 0.28804400 0.71055400 0.54437100 1.0
O O13 1 0.78804400 0.78944600 0.45562900 1.0
O O14 1 0.21195600 0.21055400 0.95562900 1.0
O O15 1 0.71195600 0.28944600 0.04437100 1.0
O O16 1 0.08243100 0.48047700 0.25000000 1.0
O O17 1 0.58243100 0.01952300 0.75000000 1.0
O O18 1 0.41756900 0.98047700 0.25000000 1.0
O O19 1 0.91756900 0.51952300 0.75000000 1.0
|
479 | 13,160 |
mp-1209696
| -0.196001 | 0.0069 |
Sm12Co6Pb
| 0 |
['Co', 'Pb', 'Sm']
|
# generated using pymatgen
data_Sm12Co6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54676487
_cell_length_b 8.54676487
_cell_length_c 8.54676487
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm12Co6Pb
_chemical_formula_sum 'Sm12 Co6 Pb1'
_cell_volume 480.59957058
_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 0.80669900 0.69333400 0.50003300 1
Sm Sm1 1 0.19330100 0.30666600 0.49996700 1
Sm Sm2 1 0.19330100 0.69333400 0.88663600 1
Sm Sm3 1 0.80669900 0.30666600 0.11336400 1
Sm Sm4 1 0.69333400 0.50003300 0.80669900 1
Sm Sm5 1 0.30666600 0.49996700 0.19330100 1
Sm Sm6 1 0.69333400 0.88663600 0.19330100 1
Sm Sm7 1 0.30666600 0.11336400 0.80669900 1
Sm Sm8 1 0.50003300 0.80669900 0.69333400 1
Sm Sm9 1 0.49996700 0.19330100 0.30666600 1
Sm Sm10 1 0.11336400 0.80669900 0.30666600 1
Sm Sm11 1 0.88663600 0.19330100 0.69333400 1
Co Co12 1 0.88784700 0.38784700 0.50000000 1
Co Co13 1 0.11215300 0.61215300 0.50000000 1
Co Co14 1 0.38784700 0.50000000 0.88784700 1
Co Co15 1 0.61215300 0.50000000 0.11215300 1
Co Co16 1 0.50000000 0.88784700 0.38784700 1
Co Co17 1 0.50000000 0.11215300 0.61215300 1
Pb Pb18 1 0.00000000 0.00000000 0.00000000 1
| 204 | 204 |
# generated using pymatgen
data_Sm12Co6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86895400
_cell_length_b 9.86895400
_cell_length_c 9.86895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm12Co6Pb
_chemical_formula_sum 'Sm24 Co12 Pb2'
_cell_volume 961.19914039
_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 0.30669900 0.50000000 0.19333400 1.0
Sm Sm1 1 0.19330100 0.00000000 0.30666600 1.0
Sm Sm2 1 0.19330100 0.00000000 0.69333400 1.0
Sm Sm3 1 0.30669900 0.50000000 0.80666600 1.0
Sm Sm4 1 0.50000000 0.19333400 0.30669900 1.0
Sm Sm5 1 0.00000000 0.30666600 0.19330100 1.0
Sm Sm6 1 0.00000000 0.69333400 0.19330100 1.0
Sm Sm7 1 0.50000000 0.80666600 0.30669900 1.0
Sm Sm8 1 0.19333400 0.30669900 0.50000000 1.0
Sm Sm9 1 0.30666600 0.19330100 0.00000000 1.0
Sm Sm10 1 0.80666600 0.30669900 0.50000000 1.0
Sm Sm11 1 0.69333400 0.19330100 0.00000000 1.0
Sm Sm12 1 0.80669900 0.00000000 0.69333400 1.0
Sm Sm13 1 0.69330100 0.50000000 0.80666600 1.0
Sm Sm14 1 0.69330100 0.50000000 0.19333400 1.0
Sm Sm15 1 0.80669900 0.00000000 0.30666600 1.0
Sm Sm16 1 0.00000000 0.69333400 0.80669900 1.0
Sm Sm17 1 0.50000000 0.80666600 0.69330100 1.0
Sm Sm18 1 0.50000000 0.19333400 0.69330100 1.0
Sm Sm19 1 0.00000000 0.30666600 0.80669900 1.0
Sm Sm20 1 0.69333400 0.80669900 0.00000000 1.0
Sm Sm21 1 0.80666600 0.69330100 0.50000000 1.0
Sm Sm22 1 0.30666600 0.80669900 0.00000000 1.0
Sm Sm23 1 0.19333400 0.69330100 0.50000000 1.0
Co Co24 1 0.50000000 0.38784700 0.00000000 1.0
Co Co25 1 0.00000000 0.11215300 0.50000000 1.0
Co Co26 1 0.38784700 0.00000000 0.50000000 1.0
Co Co27 1 0.11215300 0.50000000 0.00000000 1.0
Co Co28 1 0.00000000 0.50000000 0.38784700 1.0
Co Co29 1 0.50000000 0.00000000 0.11215300 1.0
Co Co30 1 0.00000000 0.88784700 0.50000000 1.0
Co Co31 1 0.50000000 0.61215300 0.00000000 1.0
Co Co32 1 0.88784700 0.50000000 0.00000000 1.0
Co Co33 1 0.61215300 0.00000000 0.50000000 1.0
Co Co34 1 0.50000000 0.00000000 0.88784700 1.0
Co Co35 1 0.00000000 0.50000000 0.61215300 1.0
Pb Pb36 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb37 1 0.50000000 0.50000000 0.50000000 1.0
|
480 | 6,211 |
mp-13385
| -0.834393 | 1.8469 |
TmAg(PSe3)2
| 0 |
['Ag', 'P', 'Se', 'Tm']
|
# generated using pymatgen
data_TmAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63995773
_cell_length_b 6.63995773
_cell_length_c 15.09668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999734
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg(PSe3)2
_chemical_formula_sum 'Tm2 Ag2 P4 Se12'
_cell_volume 576.42503905
_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 0.75000000 1
Tm Tm1 1 0.00000000 0.00000000 0.25000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67471700 1
P P5 1 0.66666700 0.33333300 0.82528300 1
P P6 1 0.33333300 0.66666700 0.32528300 1
P P7 1 0.33333300 0.66666700 0.17471700 1
Se Se8 1 0.02218300 0.34224600 0.13067800 1
Se Se9 1 0.65775400 0.67993600 0.13067800 1
Se Se10 1 0.32006400 0.97781700 0.13067800 1
Se Se11 1 0.65775400 0.97781700 0.36932200 1
Se Se12 1 0.32006400 0.34224600 0.36932200 1
Se Se13 1 0.02218300 0.67993600 0.36932200 1
Se Se14 1 0.97781700 0.65775400 0.86932200 1
Se Se15 1 0.34224600 0.32006400 0.86932200 1
Se Se16 1 0.67993600 0.02218300 0.86932200 1
Se Se17 1 0.34224600 0.02218300 0.63067800 1
Se Se18 1 0.67993600 0.65775400 0.63067800 1
Se Se19 1 0.97781700 0.32006400 0.63067800 1
| 163 | 163 |
# generated using pymatgen
data_TmAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63995773
_cell_length_b 6.63995773
_cell_length_c 15.09668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg(PSe3)2
_chemical_formula_sum 'Tm2 Ag2 P4 Se12'
_cell_volume 576.42502305
_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 0.75000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
P P4 1 0.66666667 0.33333333 0.67471700 1.0
P P5 1 0.66666667 0.33333333 0.82528300 1.0
P P6 1 0.33333333 0.66666667 0.32528300 1.0
P P7 1 0.33333333 0.66666667 0.17471700 1.0
Se Se8 1 0.02218300 0.34224600 0.13067800 1.0
Se Se9 1 0.65775400 0.67993700 0.13067800 1.0
Se Se10 1 0.32006300 0.97781700 0.13067800 1.0
Se Se11 1 0.65775400 0.97781700 0.36932200 1.0
Se Se12 1 0.32006300 0.34224600 0.36932200 1.0
Se Se13 1 0.02218300 0.67993700 0.36932200 1.0
Se Se14 1 0.97781700 0.65775400 0.86932200 1.0
Se Se15 1 0.34224600 0.32006300 0.86932200 1.0
Se Se16 1 0.67993700 0.02218300 0.86932200 1.0
Se Se17 1 0.34224600 0.02218300 0.63067800 1.0
Se Se18 1 0.67993700 0.65775400 0.63067800 1.0
Se Se19 1 0.97781700 0.32006300 0.63067800 1.0
|
481 | 7,942 |
mp-865422
| -0.823089 | 0 |
YbTmRh2
| 0 |
['Rh', 'Tm', 'Yb']
|
# generated using pymatgen
data_YbTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74468650
_cell_length_b 4.74468650
_cell_length_c 4.74468650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTmRh2
_chemical_formula_sum 'Yb1 Tm1 Rh2'
_cell_volume 75.52792775
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_YbTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71000000
_cell_length_b 6.71000000
_cell_length_c 6.71000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTmRh2
_chemical_formula_sum 'Yb4 Tm4 Rh8'
_cell_volume 302.11171066
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
482 | 17,751 |
mp-17112
| -0.277365 | 1.348 |
K3Ge4Au
| 0 |
['Au', 'Ge', 'K']
|
# generated using pymatgen
data_K3Ge4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19527700
_cell_length_b 6.71184600
_cell_length_c 12.17578200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ge4Au
_chemical_formula_sum 'K6 Ge8 Au2'
_cell_volume 506.29026414
_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 0.42165200 0.50000000 0.50000000 1
K K1 1 0.57834800 0.00000000 0.00000000 1
K K2 1 0.16880600 0.00000000 0.23720700 1
K K3 1 0.16880600 0.00000000 0.76279300 1
K K4 1 0.83119400 0.50000000 0.26279300 1
K K5 1 0.83119400 0.50000000 0.73720700 1
Ge Ge6 1 0.94227700 0.20736300 0.50000000 1
Ge Ge7 1 0.67274100 0.00000000 0.61445200 1
Ge Ge8 1 0.32725900 0.50000000 0.11445200 1
Ge Ge9 1 0.32725900 0.50000000 0.88554800 1
Ge Ge10 1 0.05772300 0.70736300 0.00000000 1
Ge Ge11 1 0.05772300 0.29263700 0.00000000 1
Ge Ge12 1 0.67274100 0.00000000 0.38554800 1
Ge Ge13 1 0.94227700 0.79263700 0.50000000 1
Au Au14 1 0.69082000 0.50000000 0.00000000 1
Au Au15 1 0.30918000 0.00000000 0.50000000 1
| 59 | 59 |
# generated using pymatgen
data_K3Ge4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19527700
_cell_length_b 6.71184600
_cell_length_c 12.17578200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ge4Au
_chemical_formula_sum 'K6 Ge8 Au2'
_cell_volume 506.29026414
_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 0.42165200 0.50000000 0.50000000 1.0
K K1 1 0.57834800 0.00000000 0.00000000 1.0
K K2 1 0.16880600 0.00000000 0.23720700 1.0
K K3 1 0.16880600 0.00000000 0.76279300 1.0
K K4 1 0.83119400 0.50000000 0.26279300 1.0
K K5 1 0.83119400 0.50000000 0.73720700 1.0
Ge Ge6 1 0.94227700 0.20736300 0.50000000 1.0
Ge Ge7 1 0.67274100 0.00000000 0.61445200 1.0
Ge Ge8 1 0.32725900 0.50000000 0.11445200 1.0
Ge Ge9 1 0.32725900 0.50000000 0.88554800 1.0
Ge Ge10 1 0.05772300 0.70736300 0.00000000 1.0
Ge Ge11 1 0.05772300 0.29263700 0.00000000 1.0
Ge Ge12 1 0.67274100 0.00000000 0.38554800 1.0
Ge Ge13 1 0.94227700 0.79263700 0.50000000 1.0
Au Au14 1 0.69082000 0.50000000 0.00000000 1.0
Au Au15 1 0.30918000 0.00000000 0.50000000 1.0
|
483 | 19,426 |
mp-768
| -0.413781 | 0 |
TmAl3
| 0 |
['Tm', 'Al']
|
# generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22258500
_cell_length_b 4.22258500
_cell_length_c 4.22258500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3
_chemical_formula_sum 'Tm1 Al3'
_cell_volume 75.28963676
_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
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22258500
_cell_length_b 4.22258500
_cell_length_c 4.22258500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3
_chemical_formula_sum 'Tm1 Al3'
_cell_volume 75.28963676
_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 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.50000000 1.0
|
484 | 9,776 |
mp-21293
| -0.297634 | 0 |
Li3In2
| 0 |
['In', 'Li']
|
# generated using pymatgen
data_Li3In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62637555
_cell_length_b 5.62637555
_cell_length_c 5.62637559
_cell_angle_alpha 49.98935394
_cell_angle_beta 49.98935394
_cell_angle_gamma 49.98934713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3In2
_chemical_formula_sum 'Li3 In2'
_cell_volume 96.15333811
_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 0.59622400 0.59622400 0.59622400 1
Li Li1 1 0.40377600 0.40377600 0.40377600 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.20888700 0.20888700 0.20888700 1
In In4 1 0.79111300 0.79111300 0.79111300 1
| 166 | 166 |
# generated using pymatgen
data_Li3In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75467031
_cell_length_b 4.75467031
_cell_length_c 14.73377906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3In2
_chemical_formula_sum 'Li9 In6'
_cell_volume 288.46000184
_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 0.66666667 0.33333333 0.92955733 1.0
Li Li1 1 0.66666667 0.33333333 0.73710933 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.33333333 0.66666667 0.26289067 1.0
Li Li4 1 0.33333333 0.66666667 0.07044267 1.0
Li Li5 1 0.66666667 0.33333333 0.33333333 1.0
Li Li6 1 0.00000000 0.00000000 0.59622400 1.0
Li Li7 1 0.00000000 0.00000000 0.40377600 1.0
Li Li8 1 0.33333333 0.66666667 0.66666667 1.0
In In9 1 0.33333333 0.66666667 0.87555367 1.0
In In10 1 0.00000000 0.00000000 0.79111300 1.0
In In11 1 0.00000000 0.00000000 0.20888700 1.0
In In12 1 0.66666667 0.33333333 0.12444633 1.0
In In13 1 0.66666667 0.33333333 0.54222033 1.0
In In14 1 0.33333333 0.66666667 0.45777967 1.0
|
485 | 13,920 |
mp-862748
| -1.506524 | 0 |
Sr2MnZn2(AsO)2
| 0 |
['As', 'Mn', 'O', 'Sr', 'Zn']
|
# generated using pymatgen
data_Sr2MnZn2(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19946301
_cell_length_b 4.19946301
_cell_length_c 9.89006274
_cell_angle_alpha 102.26041709
_cell_angle_beta 102.26041709
_cell_angle_gamma 90.00671257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnZn2(AsO)2
_chemical_formula_sum 'Sr2 Mn1 Zn2 As2 O2'
_cell_volume 166.36405396
_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 0.58652300 0.58652200 0.17304300 1
Sr Sr1 1 0.41347900 0.41347800 0.82695600 1
Mn Mn2 1 0.99999500 0.00000100 0.00000400 1
Zn Zn3 1 0.74999300 0.25000800 0.49999900 1
Zn Zn4 1 0.25000800 0.74999200 0.49999900 1
As As5 1 0.16862700 0.16862600 0.33743500 1
As As6 1 0.83137400 0.83137300 0.66256400 1
O O7 1 0.50000200 0.00000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Sr2MnZn2(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19946301
_cell_length_b 4.19946301
_cell_length_c 18.86696203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnZn2(AsO)2
_chemical_formula_sum 'Sr4 Mn2 Zn4 As4 O4'
_cell_volume 332.72811212
_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 0.50000000 0.50000000 0.08652850 1.0
Sr Sr1 1 0.00000000 0.00000000 0.41347150 1.0
Sr Sr2 1 0.00000000 0.00000000 0.58652850 1.0
Sr Sr3 1 0.50000000 0.50000000 0.91347150 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn7 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn9 1 0.50000000 0.00000000 0.75000000 1.0
As As10 1 0.00000000 0.00000000 0.16872450 1.0
As As11 1 0.50000000 0.50000000 0.33127550 1.0
As As12 1 0.50000000 0.50000000 0.66872450 1.0
As As13 1 0.00000000 0.00000000 0.83127550 1.0
O O14 1 0.50000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.50000000 1.0
O O17 1 0.50000000 0.00000000 0.50000000 1.0
|
486 | 28,284 |
mp-1298446
| -2.705393 | 0.7963 |
Ca2MnGaO5
| 0.014855 |
['Ca', 'Ga', 'Mn', 'O']
|
# generated using pymatgen
data_Ca2MnGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37513370
_cell_length_b 5.61743900
_cell_length_c 8.44171964
_cell_angle_alpha 109.41055999
_cell_angle_beta 108.54649186
_cell_angle_gamma 90.29094591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnGaO5
_chemical_formula_sum 'Ca4 Mn2 Ga2 O10'
_cell_volume 226.16427569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.61030100 0.13848200 0.21866400 1
Ca Ca1 1 0.39248300 0.86143900 0.78074800 1
Ca Ca2 1 0.10671200 0.58235300 0.21778800 1
Ca Ca3 1 0.88821800 0.41810700 0.78257900 1
Mn Mn4 1 0.98669500 0.00055600 0.99981400 1
Mn Mn5 1 0.48476400 0.49979400 0.99993500 1
Ga Ga6 1 0.28099200 0.18512200 0.50466400 1
Ga Ga7 1 0.77597700 0.81547200 0.49519100 1
O O8 1 0.63143900 0.12731100 0.49929400 1
O O9 1 0.13213100 0.87270200 0.50050500 1
O O10 1 0.31642800 0.42914100 0.72401700 1
O O11 1 0.59154500 0.57066200 0.27674600 1
O O12 1 0.79560400 0.76961600 0.70275600 1
O O13 1 0.08816400 0.22963200 0.29748700 1
O O14 1 0.25104400 0.77514700 0.03309700 1
O O15 1 0.22788700 0.23668900 0.97310600 1
O O16 1 0.72392700 0.23255900 0.96604000 1
O O17 1 0.74769000 0.75522000 0.02757400 1
| 5 | 5 |
# generated using pymatgen
data_Ca2MnGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.99199831
_cell_length_b 5.37513370
_cell_length_c 5.61743900
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.48512249
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnGaO5
_chemical_formula_sum 'Ca8 Mn4 Ga4 O20'
_cell_volume 452.33494820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.60942500 0.00087600 0.08092400 1.0
Ca Ca1 1 0.89057500 0.50087600 0.91907600 1.0
Ca Ca2 1 0.60898700 0.49772500 0.63617700 1.0
Ca Ca3 1 0.89101300 0.99772500 0.36382300 1.0
Ca Ca4 1 0.10942500 0.50087600 0.08092400 1.0
Ca Ca5 1 0.39057500 0.00087600 0.91907600 1.0
Ca Ca6 1 0.10898700 0.99772500 0.63617700 1.0
Ca Ca7 1 0.39101300 0.49772500 0.36382300 1.0
Mn Mn8 1 0.00000000 0.98669500 0.00000000 1.0
Mn Mn9 1 0.00000000 0.48470350 0.50000000 1.0
Mn Mn10 1 0.50000000 0.48669500 0.00000000 1.0
Mn Mn11 1 0.50000000 0.98470350 0.50000000 1.0
Ga Ga12 1 0.75242500 0.52856700 0.32028400 1.0
Ga Ga13 1 0.74757500 0.02856700 0.67971600 1.0
Ga Ga14 1 0.25242500 0.02856700 0.32028400 1.0
Ga Ga15 1 0.24757500 0.52856700 0.67971600 1.0
O O16 1 0.74974000 0.88169900 0.37272500 1.0
O O17 1 0.75026000 0.38169900 0.62727500 1.0
O O18 1 0.86210150 0.45432650 0.29561800 1.0
O O19 1 0.63789850 0.95432650 0.70438200 1.0
O O20 1 0.85147100 0.94413300 0.93388200 1.0
O O21 1 0.64852900 0.44413300 0.06611800 1.0
O O22 1 0.51664150 0.73440250 0.25869200 1.0
O O23 1 0.98335850 0.23440250 0.74130800 1.0
O O24 1 0.98311300 0.74081400 0.73422300 1.0
O O25 1 0.51688700 0.24081400 0.26577700 1.0
O O26 1 0.24974000 0.38169900 0.37272500 1.0
O O27 1 0.25026000 0.88169900 0.62727500 1.0
O O28 1 0.36210150 0.95432650 0.29561800 1.0
O O29 1 0.13789850 0.45432650 0.70438200 1.0
O O30 1 0.35147100 0.44413300 0.93388200 1.0
O O31 1 0.14852900 0.94413300 0.06611800 1.0
O O32 1 0.01664150 0.23440250 0.25869200 1.0
O O33 1 0.48335850 0.73440250 0.74130800 1.0
O O34 1 0.48311300 0.24081400 0.73422300 1.0
O O35 1 0.01688700 0.74081400 0.26577700 1.0
|
487 | 22,974 |
mp-972540
| -0.344774 | 0 |
SmYZn2
| 0.003442 |
['Sm', 'Y', 'Zn']
|
# generated using pymatgen
data_SmYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11478761
_cell_length_b 5.11478761
_cell_length_c 5.11478761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYZn2
_chemical_formula_sum 'Sm1 Y1 Zn2'
_cell_volume 94.61670382
_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 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_SmYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23340201
_cell_length_b 7.23340201
_cell_length_c 7.23340201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYZn2
_chemical_formula_sum 'Sm4 Y4 Zn8'
_cell_volume 378.46681634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.00000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
|
488 | 35,681 |
mp-1215562
| -1.647488 | 0.1909 |
Zn3CdO4
| 0.036862 |
['Cd', 'O', 'Zn']
|
# generated using pymatgen
data_Zn3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36430647
_cell_length_b 3.36430647
_cell_length_c 11.02406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdO4
_chemical_formula_sum 'Zn3 Cd1 O4'
_cell_volume 108.05964493
_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
Zn Zn0 1 0.66666700 0.33333300 0.25053800 1
Zn Zn1 1 0.00000000 0.00000000 0.01382600 1
Zn Zn2 1 0.00000000 0.00000000 0.48705800 1
Cd Cd3 1 0.66666700 0.33333300 0.75532000 1
O O4 1 0.66666700 0.33333300 0.95891100 1
O O5 1 0.66666700 0.33333300 0.43189500 1
O O6 1 0.00000000 0.00000000 0.66682000 1
O O7 1 0.00000000 0.00000000 0.19563200 1
| 156 | 156 |
# generated using pymatgen
data_Zn3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36430647
_cell_length_b 3.36430647
_cell_length_c 11.02406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdO4
_chemical_formula_sum 'Zn3 Cd1 O4'
_cell_volume 108.05965517
_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
Zn Zn0 1 0.66666667 0.33333333 0.25053800 1.0
Zn Zn1 1 0.00000000 0.00000000 0.01382600 1.0
Zn Zn2 1 0.00000000 0.00000000 0.48705800 1.0
Cd Cd3 1 0.66666667 0.33333333 0.75532000 1.0
O O4 1 0.66666667 0.33333333 0.95891100 1.0
O O5 1 0.66666667 0.33333333 0.43189500 1.0
O O6 1 0.00000000 0.00000000 0.66682000 1.0
O O7 1 0.00000000 0.00000000 0.19563200 1.0
|
489 | 11,906 |
mp-648086
| -0.54005 | 0 |
GdGa2Co
| 0 |
['Co', 'Ga', 'Gd']
|
# generated using pymatgen
data_GdGa2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98294707
_cell_length_b 4.13695832
_cell_length_c 9.21440826
_cell_angle_alpha 103.01970729
_cell_angle_beta 90.02326043
_cell_angle_gamma 89.99566359
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa2Co
_chemical_formula_sum 'Gd2 Ga4 Co2'
_cell_volume 147.92531894
_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
Gd Gd0 1 0.00153500 0.13846800 0.28192300 1
Gd Gd1 1 0.00200200 0.86088800 0.71774400 1
Ga Ga2 1 0.50244100 0.29202600 0.58286300 1
Ga Ga3 1 0.50286400 0.70810200 0.41691100 1
Ga Ga4 1 0.00176200 0.50063000 0.99998100 1
Ga Ga5 1 0.50103900 0.00335300 0.99980700 1
Co Co6 1 0.50169000 0.42878000 0.85015200 1
Co Co7 1 0.50213000 0.57926400 0.14979600 1
| 65 | 65 |
# generated using pymatgen
data_GdGa2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13695832
_cell_length_b 17.95506628
_cell_length_c 3.98294707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa2Co
_chemical_formula_sum 'Gd4 Ga8 Co4'
_cell_volume 295.85076261
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.14329950 0.00000000 1.0
Gd Gd1 1 0.00000000 0.35670050 0.00000000 1.0
Gd Gd2 1 0.00000000 0.64329950 0.00000000 1.0
Gd Gd3 1 0.50000000 0.85670050 0.00000000 1.0
Ga Ga4 1 0.50000000 0.29376950 0.50000000 1.0
Ga Ga5 1 0.00000000 0.20623050 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.79376950 0.50000000 1.0
Ga Ga9 1 0.50000000 0.70623050 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.50000000 1.0
Co Co12 1 0.50000000 0.42741400 0.50000000 1.0
Co Co13 1 0.00000000 0.07258600 0.50000000 1.0
Co Co14 1 0.00000000 0.92741400 0.50000000 1.0
Co Co15 1 0.50000000 0.57258600 0.50000000 1.0
|
490 | 12,922 |
mp-8621
| -1.095114 | 1.1039 |
K2PtSe2
| 0 |
['K', 'Pt', 'Se']
|
# generated using pymatgen
data_K2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48231099
_cell_length_b 6.48231099
_cell_length_c 6.48231099
_cell_angle_alpha 145.79812884
_cell_angle_beta 109.90186277
_cell_angle_gamma 80.35911218
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtSe2
_chemical_formula_sum 'K2 Pt1 Se2'
_cell_volume 140.57555893
_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 0.29940800 0.79940800 0.50000000 1
K K1 1 0.70059200 0.20059200 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.78031500 0.50000000 0.28031500 1
Se Se4 1 0.21968500 0.50000000 0.71968500 1
| 71 | 71 |
# generated using pymatgen
data_K2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81232400
_cell_length_b 7.44529401
_cell_length_c 9.90531201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtSe2
_chemical_formula_sum 'K4 Pt2 Se4'
_cell_volume 281.15111851
_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 0.50000000 0.20059200 1.0
K K1 1 0.00000000 0.50000000 0.79940800 1.0
K K2 1 0.50000000 0.00000000 0.70059200 1.0
K K3 1 0.50000000 0.00000000 0.29940800 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.50000000 0.78031500 0.00000000 1.0
Se Se7 1 0.50000000 0.21968500 0.00000000 1.0
Se Se8 1 0.00000000 0.28031500 0.50000000 1.0
Se Se9 1 0.00000000 0.71968500 0.50000000 1.0
|
491 | 39,354 |
mp-560531
| -2.677269 | 2.6998 |
BaWO4
| 0.051718 |
['Ba', 'O', 'W']
|
# generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90283400
_cell_length_b 4.19704300
_cell_length_c 7.84108152
_cell_angle_alpha 75.24747345
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba2 W2 O8'
_cell_volume 187.85468076
_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 0.25000000 0.82177100 0.32303800 1
Ba Ba1 1 0.75000000 0.17822900 0.67696200 1
W W2 1 0.75000000 0.35300300 0.17733800 1
W W3 1 0.25000000 0.64699700 0.82266200 1
O O4 1 0.47156200 0.68338000 0.64897300 1
O O5 1 0.52843800 0.31662000 0.35102700 1
O O6 1 0.02843800 0.68338000 0.64897300 1
O O7 1 0.25000000 0.08082400 0.83698300 1
O O8 1 0.97156200 0.31662000 0.35102700 1
O O9 1 0.50000000 0.50000000 0.00000000 1
O O10 1 0.75000000 0.91917600 0.16301700 1
O O11 1 0.00000000 0.50000000 0.00000000 1
| 11 | 11 |
# generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19704300
_cell_length_b 5.90283400
_cell_length_c 7.84108152
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.75252655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba2 W2 O8'
_cell_volume 187.85468078
_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 0.82177100 0.75000000 0.67696200 1.0
Ba Ba1 1 0.17822900 0.25000000 0.32303800 1.0
W W2 1 0.35300300 0.25000000 0.82266200 1.0
W W3 1 0.64699700 0.75000000 0.17733800 1.0
O O4 1 0.68338000 0.52843800 0.35102700 1.0
O O5 1 0.31662000 0.47156200 0.64897300 1.0
O O6 1 0.68338000 0.97156200 0.35102700 1.0
O O7 1 0.08082400 0.75000000 0.16301700 1.0
O O8 1 0.31662000 0.02843800 0.64897300 1.0
O O9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.91917600 0.25000000 0.83698300 1.0
O O11 1 0.50000000 0.00000000 0.00000000 1.0
|
492 | 40,998 |
mvc-9843
| -3.475132 | 0 |
HoMgTi2O6
| 0.057882 |
['Ho', 'Mg', 'O', 'Ti']
|
# generated using pymatgen
data_HoMgTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24370500
_cell_length_b 5.48621600
_cell_length_c 7.61290800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgTi2O6
_chemical_formula_sum 'Ho2 Mg2 Ti4 O12'
_cell_volume 219.00888547
_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 0.01590800 0.68137700 0.00000000 1
Ho Ho1 1 0.51590800 0.31862300 0.50000000 1
Mg Mg2 1 0.48822200 0.20020900 0.00000000 1
Mg Mg3 1 0.98822200 0.79979100 0.50000000 1
Ti Ti4 1 0.00120400 0.24159200 0.75029200 1
Ti Ti5 1 0.00120400 0.24159200 0.24970800 1
Ti Ti6 1 0.50120400 0.75840800 0.25029200 1
Ti Ti7 1 0.50120400 0.75840800 0.74970800 1
O O8 1 0.10758800 0.19517600 0.50000000 1
O O9 1 0.19256000 0.94782900 0.81068300 1
O O10 1 0.19256000 0.94782900 0.18931700 1
O O11 1 0.31435900 0.44102700 0.81175200 1
O O12 1 0.31435900 0.44102700 0.18824800 1
O O13 1 0.37174300 0.71168000 0.50000000 1
O O14 1 0.60758800 0.80482400 0.00000000 1
O O15 1 0.69256000 0.05217100 0.31068300 1
O O16 1 0.69256000 0.05217100 0.68931700 1
O O17 1 0.81435900 0.55897300 0.68824800 1
O O18 1 0.81435900 0.55897300 0.31175200 1
O O19 1 0.87174300 0.28832000 0.00000000 1
| 31 | 31 |
# generated using pymatgen
data_HoMgTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24370500
_cell_length_b 5.48621600
_cell_length_c 7.61290800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgTi2O6
_chemical_formula_sum 'Ho2 Mg2 Ti4 O12'
_cell_volume 219.00888547
_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 0.01590800 0.68137700 0.00000000 1.0
Ho Ho1 1 0.51590800 0.31862300 0.50000000 1.0
Mg Mg2 1 0.48822200 0.20020900 0.00000000 1.0
Mg Mg3 1 0.98822200 0.79979100 0.50000000 1.0
Ti Ti4 1 0.00120400 0.24159200 0.24970800 1.0
Ti Ti5 1 0.00120400 0.24159200 0.75029200 1.0
Ti Ti6 1 0.50120400 0.75840800 0.74970800 1.0
Ti Ti7 1 0.50120400 0.75840800 0.25029200 1.0
O O8 1 0.10758800 0.19517600 0.50000000 1.0
O O9 1 0.19256000 0.94782900 0.18931700 1.0
O O10 1 0.19256000 0.94782900 0.81068300 1.0
O O11 1 0.31435900 0.44102700 0.18824800 1.0
O O12 1 0.31435900 0.44102700 0.81175200 1.0
O O13 1 0.37174300 0.71168000 0.50000000 1.0
O O14 1 0.60758800 0.80482400 0.00000000 1.0
O O15 1 0.69256000 0.05217100 0.68931700 1.0
O O16 1 0.69256000 0.05217100 0.31068300 1.0
O O17 1 0.81435900 0.55897300 0.31175200 1.0
O O18 1 0.81435900 0.55897300 0.68824800 1.0
O O19 1 0.87174300 0.28832000 0.00000000 1.0
|
493 | 37,885 |
mp-753081
| -1.299959 | 0 |
Li3(CuO)4
| 0.04387 |
['Li', 'Cu', 'O']
|
# generated using pymatgen
data_Li3(CuO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34305649
_cell_length_b 6.34305649
_cell_length_c 6.34305649
_cell_angle_alpha 145.80157625
_cell_angle_beta 97.17582999
_cell_angle_gamma 92.75063853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO)4
_chemical_formula_sum 'Li3 Cu4 O4'
_cell_volume 136.98068288
_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 0.59799400 0.85846400 0.73952900 1
Li Li1 1 0.87320900 0.50000000 0.37320900 1
Li Li2 1 0.88106500 0.14153600 0.73952900 1
Cu Cu3 1 0.24991200 0.15831300 0.09159900 1
Cu Cu4 1 0.57049200 0.15196100 0.41853200 1
Cu Cu5 1 0.93328700 0.84168700 0.09159900 1
Cu Cu6 1 0.26657100 0.84803900 0.41853200 1
O O7 1 0.55359200 0.29429400 0.25929800 1
O O8 1 0.94251500 0.00000000 0.94251500 1
O O9 1 0.56453500 0.00000000 0.56453500 1
O O10 1 0.96500400 0.70570600 0.25929800 1
| 44 | 44 |
# generated using pymatgen
data_Li3(CuO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73006200
_cell_length_b 8.39148400
_cell_length_c 8.75254799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO)4
_chemical_formula_sum 'Li6 Cu8 O8'
_cell_volume 273.96136528
_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 0.76047000 0.85846400 1.0
Li Li1 1 0.00000000 0.62679050 0.00000000 1.0
Li Li2 1 0.50000000 0.76047000 0.14153600 1.0
Li Li3 1 0.00000000 0.26047000 0.35846400 1.0
Li Li4 1 0.50000000 0.12679050 0.50000000 1.0
Li Li5 1 0.00000000 0.26047000 0.64153600 1.0
Cu Cu6 1 0.00000000 0.90840050 0.65831250 1.0
Cu Cu7 1 0.50000000 0.08146800 0.15196000 1.0
Cu Cu8 1 0.00000000 0.90840050 0.34168750 1.0
Cu Cu9 1 0.50000000 0.08146800 0.84804000 1.0
Cu Cu10 1 0.50000000 0.40840050 0.15831250 1.0
Cu Cu11 1 0.00000000 0.58146800 0.65196000 1.0
Cu Cu12 1 0.50000000 0.40840050 0.84168750 1.0
Cu Cu13 1 0.00000000 0.58146800 0.34804000 1.0
O O14 1 0.00000000 0.74070150 0.79429350 1.0
O O15 1 0.50000000 0.55748450 0.00000000 1.0
O O16 1 0.50000000 0.93546450 0.00000000 1.0
O O17 1 0.00000000 0.74070150 0.20570650 1.0
O O18 1 0.50000000 0.24070150 0.29429350 1.0
O O19 1 0.00000000 0.05748450 0.50000000 1.0
O O20 1 0.00000000 0.43546450 0.50000000 1.0
O O21 1 0.50000000 0.24070150 0.70570650 1.0
|
494 | 33,944 |
mp-760891
| -1.596782 | 0 |
Cu3OF5
| 0.029713 |
['Cu', 'F', 'O']
|
# generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51255887
_cell_length_b 4.59455407
_cell_length_c 5.91396840
_cell_angle_alpha 93.73918969
_cell_angle_beta 89.23723719
_cell_angle_gamma 89.29177920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 203.66110898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00742300 0.98164200 0.99043200 1
Cu Cu1 1 0.99285300 0.53031000 0.52435800 1
Cu Cu2 1 0.33068800 0.00492900 0.33199600 1
Cu Cu3 1 0.67687900 0.51303200 0.19162500 1
Cu Cu4 1 0.32449200 0.51095600 0.83584100 1
Cu Cu5 1 0.66871500 0.98673300 0.65880200 1
O O6 1 0.10651200 0.69617000 0.79949000 1
O O7 1 0.77239400 0.69894100 0.47196800 1
F F8 1 0.22311100 0.20030000 0.01154400 1
F F9 1 0.11374800 0.79888000 0.31417100 1
F F10 1 0.44436200 0.70212400 0.14678600 1
F F11 1 0.21950200 0.30353300 0.51879700 1
F F12 1 0.55113200 0.20802000 0.34697400 1
F F13 1 0.44518300 0.79541800 0.65030100 1
F F14 1 0.90181500 0.28629500 0.18790700 1
F F15 1 0.55599700 0.29716200 0.85343000 1
F F16 1 0.88279400 0.19481400 0.68077900 1
F F17 1 0.78240000 0.79074200 0.98479900 1
| 1 | 1 |
# generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59455407
_cell_length_b 5.91396840
_cell_length_c 7.51255887
_cell_angle_alpha 90.76276281
_cell_angle_beta 90.70822080
_cell_angle_gamma 93.73918969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 203.66110913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.01835800 0.00956800 0.00742300 1.0
Cu Cu1 1 0.46969000 0.47564200 0.99285300 1.0
Cu Cu2 1 0.99507100 0.66800400 0.33068800 1.0
Cu Cu3 1 0.48696800 0.80837500 0.67687900 1.0
Cu Cu4 1 0.48904400 0.16415900 0.32449200 1.0
Cu Cu5 1 0.01326700 0.34119800 0.66871500 1.0
O O6 1 0.30383000 0.20051000 0.10651200 1.0
O O7 1 0.30105900 0.52803200 0.77239400 1.0
F F8 1 0.79970000 0.98845600 0.22311100 1.0
F F9 1 0.20112000 0.68582900 0.11374800 1.0
F F10 1 0.29787600 0.85321400 0.44436200 1.0
F F11 1 0.69646700 0.48120300 0.21950200 1.0
F F12 1 0.79198000 0.65302600 0.55113200 1.0
F F13 1 0.20458200 0.34969900 0.44518300 1.0
F F14 1 0.71370500 0.81209300 0.90181500 1.0
F F15 1 0.70283800 0.14657000 0.55599700 1.0
F F16 1 0.80518600 0.31922100 0.88279400 1.0
F F17 1 0.20925800 0.01520100 0.78240000 1.0
|
495 | 44,143 |
mp-1183123
| 0.075314 | 0 |
Ac3Lu
| 0.075314 |
['Ac', 'Lu']
|
# generated using pymatgen
data_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81939054
_cell_length_b 7.81939054
_cell_length_c 6.30725200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Lu
_chemical_formula_sum 'Ac6 Lu2'
_cell_volume 333.97703406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.82973000 0.17027000 0.75000000 1
Ac Ac1 1 0.34054100 0.17027000 0.75000000 1
Ac Ac2 1 0.82973000 0.65945900 0.75000000 1
Ac Ac3 1 0.17027000 0.82973000 0.25000000 1
Ac Ac4 1 0.65945900 0.82973000 0.25000000 1
Ac Ac5 1 0.17027000 0.34054100 0.25000000 1
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81939054
_cell_length_b 7.81939054
_cell_length_c 6.30725200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Lu
_chemical_formula_sum 'Ac6 Lu2'
_cell_volume 333.97704971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.82973000 0.17027000 0.75000000 1.0
Ac Ac1 1 0.34054000 0.17027000 0.75000000 1.0
Ac Ac2 1 0.82973000 0.65946000 0.75000000 1.0
Ac Ac3 1 0.17027000 0.82973000 0.25000000 1.0
Ac Ac4 1 0.65946000 0.82973000 0.25000000 1.0
Ac Ac5 1 0.17027000 0.34054000 0.25000000 1.0
Lu Lu6 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu7 1 0.33333333 0.66666667 0.75000000 1.0
|
496 | 6,610 |
mp-1184738
| -0.437861 | 0 |
HoErIn2
| 0 |
['Er', 'Ho', 'In']
|
# generated using pymatgen
data_HoErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27696962
_cell_length_b 5.27696962
_cell_length_c 5.27696962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErIn2
_chemical_formula_sum 'Ho1 Er1 In2'
_cell_volume 103.90555898
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_HoErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46276200
_cell_length_b 7.46276200
_cell_length_c 7.46276200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErIn2
_chemical_formula_sum 'Ho4 Er4 In8'
_cell_volume 415.62223672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 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
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
497 | 38,623 |
mp-1187409
| -0.079011 | 0 |
Th2CuTc
| 0.049153 |
['Cu', 'Tc', 'Th']
|
# generated using pymatgen
data_Th2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05637776
_cell_length_b 5.05637776
_cell_length_c 5.05637776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CuTc
_chemical_formula_sum 'Th2 Cu1 Tc1'
_cell_volume 91.41206898
_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
Th Th0 1 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Th2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15079800
_cell_length_b 7.15079800
_cell_length_c 7.15079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CuTc
_chemical_formula_sum 'Th8 Cu4 Tc4'
_cell_volume 365.64827664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.75000000 0.25000000 0.75000000 1.0
Th Th1 1 0.75000000 0.25000000 0.25000000 1.0
Th Th2 1 0.75000000 0.75000000 0.25000000 1.0
Th Th3 1 0.75000000 0.75000000 0.75000000 1.0
Th Th4 1 0.25000000 0.25000000 0.25000000 1.0
Th Th5 1 0.25000000 0.25000000 0.75000000 1.0
Th Th6 1 0.25000000 0.75000000 0.75000000 1.0
Th Th7 1 0.25000000 0.75000000 0.25000000 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
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
498 | 6,136 |
mp-1189143
| -2.549988 | 2.4146 |
NaNdFeWO6
| 0 |
['Fe', 'Na', 'Nd', 'O', 'W']
|
# generated using pymatgen
data_NaNdFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55606800
_cell_length_b 5.60151800
_cell_length_c 8.11166461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31135769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdFeWO6
_chemical_formula_sum 'Na2 Nd2 Fe2 W2 O12'
_cell_volume 252.45086408
_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 0.74480900 0.99266500 0.49799100 1
Na Na1 1 0.25519100 0.49266500 0.50200900 1
Nd Nd2 1 0.75967500 0.06225300 0.00134500 1
Nd Nd3 1 0.24032500 0.56225300 0.99865500 1
Fe Fe4 1 0.75141300 0.51789800 0.25868500 1
Fe Fe5 1 0.24858700 0.01789800 0.74131500 1
W W6 1 0.74315100 0.51230000 0.73798200 1
W W7 1 0.25684900 0.01230000 0.26201800 1
O O8 1 0.95057700 0.78427500 0.80950900 1
O O9 1 0.04942300 0.28427500 0.19049100 1
O O10 1 0.97620900 0.80787300 0.19240300 1
O O11 1 0.02379100 0.30787300 0.80759700 1
O O12 1 0.46123600 0.70186000 0.72234400 1
O O13 1 0.53876400 0.20186000 0.27765600 1
O O14 1 0.56674300 0.21967100 0.71724200 1
O O15 1 0.43325700 0.71967100 0.28275800 1
O O16 1 0.66078700 0.48747500 0.98822400 1
O O17 1 0.33921300 0.98747500 0.01177600 1
O O18 1 0.83130400 0.53853100 0.51736700 1
O O19 1 0.16869600 0.03853100 0.48263300 1
| 4 | 4 |
# generated using pymatgen
data_NaNdFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55606800
_cell_length_b 5.60151800
_cell_length_c 8.11166461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31135769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdFeWO6
_chemical_formula_sum 'Na2 Nd2 Fe2 W2 O12'
_cell_volume 252.45086404
_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 0.25519100 0.00733500 0.50200900 1.0
Na Na1 1 0.74480900 0.50733500 0.49799100 1.0
Nd Nd2 1 0.24032500 0.93774700 0.99865500 1.0
Nd Nd3 1 0.75967500 0.43774700 0.00134500 1.0
Fe Fe4 1 0.24858700 0.48210200 0.74131500 1.0
Fe Fe5 1 0.75141300 0.98210200 0.25868500 1.0
W W6 1 0.25684900 0.48770000 0.26201800 1.0
W W7 1 0.74315100 0.98770000 0.73798200 1.0
O O8 1 0.04942300 0.21572500 0.19049100 1.0
O O9 1 0.95057700 0.71572500 0.80950900 1.0
O O10 1 0.02379100 0.19212700 0.80759700 1.0
O O11 1 0.97620900 0.69212700 0.19240300 1.0
O O12 1 0.53876400 0.29814000 0.27765600 1.0
O O13 1 0.46123600 0.79814000 0.72234400 1.0
O O14 1 0.43325700 0.78032900 0.28275800 1.0
O O15 1 0.56674300 0.28032900 0.71724200 1.0
O O16 1 0.33921300 0.51252500 0.01177600 1.0
O O17 1 0.66078700 0.01252500 0.98822400 1.0
O O18 1 0.16869600 0.46146900 0.48263300 1.0
O O19 1 0.83130400 0.96146900 0.51736700 1.0
|
499 | 756 |
mp-9919
| -0.429644 | 0.415 |
LiZnSb
| 0 |
['Li', 'Zn', 'Sb']
|
# generated using pymatgen
data_LiZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46481010
_cell_length_b 4.46481010
_cell_length_c 7.23805200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnSb
_chemical_formula_sum 'Li2 Zn2 Sb2'
_cell_volume 124.95634345
_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 0.00000000 0.00000000 0.67460800 1
Li Li1 1 0.00000000 0.00000000 0.17460800 1
Zn Zn2 1 0.33333300 0.66666700 0.01188600 1
Zn Zn3 1 0.66666700 0.33333300 0.51188600 1
Sb Sb4 1 0.66666700 0.33333300 0.89450600 1
Sb Sb5 1 0.33333300 0.66666700 0.39450600 1
| 186 | 186 |
# generated using pymatgen
data_LiZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46481010
_cell_length_b 4.46481010
_cell_length_c 7.23805200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnSb
_chemical_formula_sum 'Li2 Zn2 Sb2'
_cell_volume 124.95634527
_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 0.00000000 0.00000000 0.67460800 1.0
Li Li1 1 0.00000000 0.00000000 0.17460800 1.0
Zn Zn2 1 0.33333333 0.66666667 0.01188600 1.0
Zn Zn3 1 0.66666667 0.33333333 0.51188600 1.0
Sb Sb4 1 0.66666667 0.33333333 0.89450600 1.0
Sb Sb5 1 0.33333333 0.66666667 0.39450600 1.0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.