ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1207074
|
mp-1207074
|
Gd3SnC
|
# generated using pymatgen
data_Gd3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366100
_cell_length_b 4.95366100
_cell_length_c 4.95366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3SnC
_chemical_formula_sum 'Gd3 Sn1 C1'
_cell_volume 121.55668504
_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 0.50000000 0.00000000 0.00000000 1
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366100
_cell_length_b 4.95366100
_cell_length_c 4.95366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3SnC
_chemical_formula_sum 'Gd3 Sn1 C1'
_cell_volume 121.55668504
_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 0.50000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4768305,
0,
1.5166212719277693e-16
],
[
-1.5166212719277693e-16,
2.4768305,
1.5166212719277693e-16
],
[
0,
0,
2.4768305
],
[
2.4768305,
2.4768305,
2.4768305000000006
],
[
0,
0,
0
]
] |
[
[
4.953661,
0,
3.0332425438555386e-16
],
[
-3.0332425438555386e-16,
4.953661,
3.0332425438555386e-16
],
[
0,
0,
4.953661
]
] |
[
64,
64,
64,
50,
6
] |
[
1,
1,
1
] | -0.607872
| 0
| 0
| 221
| 221
|
[
"C",
"Gd",
"Sn"
] |
mp-1180807
|
mp-1180807
|
KMnF3
|
# generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01160500
_cell_length_b 6.02230300
_cell_length_c 8.49730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 307.63393903
_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 0.50711400 0.51075700 0.25000000 1
K K1 1 0.99288600 0.01075700 0.25000000 1
K K2 1 0.49288600 0.48924300 0.75000000 1
K K3 1 0.00711400 0.98924300 0.75000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
F F8 1 0.45471200 0.99443400 0.25000000 1
F F9 1 0.04528800 0.49443400 0.25000000 1
F F10 1 0.54528800 0.00556600 0.75000000 1
F F11 1 0.95471200 0.50556600 0.75000000 1
F F12 1 0.75249100 0.75213000 0.02509700 1
F F13 1 0.74750900 0.25213000 0.47490300 1
F F14 1 0.24750900 0.24787000 0.52509700 1
F F15 1 0.25249100 0.74787000 0.97490300 1
F F16 1 0.24750900 0.24787000 0.97490300 1
F F17 1 0.25249100 0.74787000 0.52509700 1
F F18 1 0.75249100 0.75213000 0.47490300 1
F F19 1 0.74750900 0.25213000 0.02509700 1
|
# generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01160500
_cell_length_b 6.02230300
_cell_length_c 8.49730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 307.63393903
_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 0.50711400 0.51075700 0.25000000 1.0
K K1 1 0.99288600 0.01075700 0.25000000 1.0
K K2 1 0.49288600 0.48924300 0.75000000 1.0
K K3 1 0.00711400 0.98924300 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.45471200 0.99443400 0.25000000 1.0
F F9 1 0.04528800 0.49443400 0.25000000 1.0
F F10 1 0.54528800 0.00556600 0.75000000 1.0
F F11 1 0.95471200 0.50556600 0.75000000 1.0
F F12 1 0.75249100 0.75213000 0.02509700 1.0
F F13 1 0.74750900 0.25213000 0.47490300 1.0
F F14 1 0.24750900 0.24787000 0.52509700 1.0
F F15 1 0.25249100 0.74787000 0.97490300 1.0
F F16 1 0.24750900 0.24787000 0.97490300 1.0
F F17 1 0.25249100 0.74787000 0.52509700 1.0
F F18 1 0.75249100 0.75213000 0.47490300 1.0
F F19 1 0.74750900 0.25213000 0.02509700 1.0
|
[
[
3.04856905797,
3.075933413371,
2.1243262500000006
],
[
5.968838442030001,
0.06478191337099999,
2.1243262500000006
],
[
2.9630359420300003,
2.946369586629,
6.372978750000001
],
[
0.04276655796999963,
5.957521086629,
6.372978750000001
],
[
-1.8437985231113756e-16,
3.0111515,
1.8437985231113756e-16
],
[
3.0058025,
0,
4.2486525
],
[
-1.8437985231113756e-16,
3.0111515,
4.2486525
],
[
3.0058025,
0,
1.840523205247056e-16
],
[
2.7335489327599998,
5.988782861502,
2.1243262500000006
],
[
0.2722535672399999,
2.977631361502,
2.12432625
],
[
3.27805606724,
0.033520138498,
6.372978750000001
],
[
5.73935143276,
3.044671638498,
6.3729787500000015
],
[
4.523678658055,
4.5295547553899995,
0.2132568635850006
],
[
4.493728841945,
1.5184032553900002,
4.035395636415001
],
[
1.4879263419450002,
1.49274824461,
4.461909363585001
],
[
1.517876158055,
4.50389974461,
8.284048136415
],
[
1.4879263419450002,
1.49274824461,
8.284048136415
],
[
1.517876158055,
4.50389974461,
4.461909363585001
],
[
4.523678658055,
4.5295547553899995,
4.035395636415001
],
[
4.493728841945,
1.5184032553900002,
0.2132568635850004
]
] |
[
[
6.011605,
0,
3.681046410494112e-16
],
[
-3.687597046222751e-16,
6.022303,
3.687597046222751e-16
],
[
0,
0,
8.497305
]
] |
[
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.020517
| 3.3753
| 0.000831
| 62
| 62
|
[
"F",
"K",
"Mn"
] |
mp-1287902
|
mp-1287902
|
LiCo2NiO6
|
# generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88362265
_cell_length_b 11.77937037
_cell_length_c 6.49465218
_cell_angle_alpha 105.84434234
_cell_angle_beta 77.76732065
_cell_angle_gamma 92.41400762
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2NiO6
_chemical_formula_sum 'Li2 Co4 Ni2 O12'
_cell_volume 207.37653142
_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 0.32832500 0.41524600 0.33196700 1
Li Li1 1 0.34158500 0.91753600 0.33194200 1
Co Co2 1 0.64762500 0.33089400 0.67353200 1
Co Co3 1 0.67013100 0.82783100 0.67198500 1
Co Co4 1 0.00194900 0.00688300 0.99110800 1
Co Co5 1 0.01616400 0.50268100 0.99527600 1
Ni Ni6 1 0.34023000 0.66578500 0.33309200 1
Ni Ni7 1 0.31567000 0.16822400 0.33481300 1
O O8 1 0.77224700 0.29042800 0.36929300 1
O O9 1 0.80224200 0.78636800 0.36729800 1
O O10 1 0.86907400 0.04485300 0.30105400 1
O O11 1 0.87725500 0.54483900 0.29951200 1
O O12 1 0.15949500 0.43998400 0.68719800 1
O O13 1 0.17875000 0.93608300 0.68132300 1
O O14 1 0.50720800 0.39413900 0.98288500 1
O O15 1 0.55941100 0.88688900 0.97745800 1
O O16 1 0.14633300 0.22449800 0.64769800 1
O O17 1 0.17170700 0.72164500 0.64616800 1
O O18 1 0.44862800 0.11989900 0.02340900 1
O O19 1 0.51263400 0.60862700 0.01965300 1
|
# generated using pymatgen
data_LiCo2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88362265
_cell_length_b 6.49465218
_cell_length_c 11.79659616
_cell_angle_alpha 73.86348545
_cell_angle_beta 85.72210476
_cell_angle_gamma 77.76732065
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2NiO6
_chemical_formula_sum 'Li2 Co4 Ni2 O12'
_cell_volume 207.37653131
_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 0.67167500 0.08327900 0.58475400 1.0
Li Li1 1 0.65841500 0.58559400 0.08246400 1.0
Co Co2 1 0.35237500 0.65736200 0.66910600 1.0
Co Co3 1 0.32986900 0.15584600 0.17216900 1.0
Co Co4 1 0.99805100 0.01577500 0.99311700 1.0
Co Co5 1 0.98383600 0.50740500 0.49731900 1.0
Ni Ni6 1 0.65977000 0.33269300 0.33421500 1.0
Ni Ni7 1 0.68433000 0.83341100 0.83177600 1.0
O O8 1 0.22775300 0.92113500 0.70957200 1.0
O O9 1 0.19775800 0.41907000 0.21363200 1.0
O O10 1 0.13092600 0.74379900 0.95514700 1.0
O O11 1 0.12274500 0.24532700 0.45516100 1.0
O O12 1 0.84050500 0.75278600 0.56001600 1.0
O O13 1 0.82125000 0.25476000 0.06391700 1.0
O O14 1 0.49279200 0.41125400 0.60586100 1.0
O O15 1 0.44058900 0.90943100 0.11311100 1.0
O O16 1 0.85366700 0.57680000 0.77550200 1.0
O O17 1 0.82829300 0.07547700 0.27835500 1.0
O O18 1 0.55137200 0.09649000 0.88010100 1.0
O O19 1 0.48736600 0.58897400 0.39137300 1.0
|
[
[
1.3783355749095323,
2.028521404723128,
7.51655597255459
],
[
1.416505914188637,
2.0283686394328493,
1.6014622317495053
],
[
2.7431716206823356,
4.115692459690204,
9.154614482332438
],
[
2.8059977621109953,
4.106239343527734,
3.3009998987578255
],
[
1.296603063781651,
6.056276052717078,
13.45596378324032
],
[
1.342986496190737,
6.081745081912407,
7.624892740707206
],
[
1.4141000288651269,
2.0353958427856864,
4.568805107864758
],
[
1.3455828300076396,
2.0459122053685,
10.429829080971537
],
[
2.7059228370798345,
2.2566060937214187,
9.106937793786766
],
[
2.7897417124164523,
2.244415423557147,
3.265182446806824
],
[
2.8960014872614845,
1.8396240679872293,
11.890415590368972
],
[
2.9175629052543526,
1.830201504882815,
5.999154687452352
],
[
1.3546389642825627,
4.1992000779683645,
7.834548271394374
],
[
1.4024612435267643,
4.1633002347527786,
1.9827355247239058
],
[
2.7415753491309602,
6.006028493438479,
8.941118616931277
],
[
2.8849064638741493,
5.972866204224696,
3.133551172297359
],
[
1.2652668770972337,
3.9578309193274053,
10.301197589954079
],
[
1.3363780526697677,
3.9484816835623247,
4.445487824417673
],
[
1.323017676314499,
0.1430433072057273,
10.463033949544212
],
[
1.502530579922604,
0.12009184999419703,
4.707239720234484
]
] |
[
[
2.881063615177806,
0,
0.12145794700888385
],
[
1.3025703261356678,
6.110611611163544,
1.7732014048502367
],
[
0,
0,
11.77937037
]
] |
[
3,
3,
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.236743
| 0.3166
| 0.067053
| 1
| 1
|
[
"Co",
"Li",
"Ni",
"O"
] |
mp-22542
|
mp-22542
|
Tm3PbC
|
# generated using pymatgen
data_Tm3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83666100
_cell_length_b 4.83666100
_cell_length_c 4.83666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3PbC
_chemical_formula_sum 'Tm3 Pb1 C1'
_cell_volume 113.14541161
_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 0.50000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83666100
_cell_length_b 4.83666100
_cell_length_c 4.83666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3PbC
_chemical_formula_sum 'Tm3 Pb1 C1'
_cell_volume 113.14541161
_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 0.50000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.4183305,
0,
2.4183305
],
[
-1.4808003530527093e-16,
2.4183305,
2.4183305
],
[
2.4183305,
2.4183305,
2.9616007061054186e-16
],
[
0,
0,
0
],
[
2.4183305,
2.4183305,
2.4183305000000006
]
] |
[
[
4.836661,
0,
2.9616007061054186e-16
],
[
-2.9616007061054186e-16,
4.836661,
2.9616007061054186e-16
],
[
0,
0,
4.836661
]
] |
[
69,
69,
69,
82,
6
] |
[
1,
1,
1
] | -0.562869
| 0
| 0
| 221
| 221
|
[
"C",
"Pb",
"Tm"
] |
mp-1095369
|
mp-1095369
|
Sr3(GaIr)4
|
# generated using pymatgen
data_Sr3(GaIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77613263
_cell_length_b 6.77613263
_cell_length_c 6.77613263
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GaIr)4
_chemical_formula_sum 'Sr3 Ga4 Ir4'
_cell_volume 239.51008430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.61481100 0.61481100 0.61481100 1
Ga Ga4 1 0.00000000 0.00000000 0.38518900 1
Ga Ga5 1 0.00000000 0.38518900 0.00000000 1
Ga Ga6 1 0.38518900 0.00000000 0.00000000 1
Ir Ir7 1 0.25392800 0.25392800 0.25392800 1
Ir Ir8 1 0.00000000 0.00000000 0.74607200 1
Ir Ir9 1 0.00000000 0.74607200 0.00000000 1
Ir Ir10 1 0.74607200 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3(GaIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82440400
_cell_length_b 7.82440400
_cell_length_c 7.82440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GaIr)4
_chemical_formula_sum 'Sr6 Ga8 Ir8'
_cell_volume 479.02016795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.30740550 0.30740550 0.30740550 1.0
Ga Ga7 1 0.19259450 0.80740550 0.19259450 1.0
Ga Ga8 1 0.80740550 0.19259450 0.19259450 1.0
Ga Ga9 1 0.19259450 0.19259450 0.80740550 1.0
Ga Ga10 1 0.80740550 0.80740550 0.80740550 1.0
Ga Ga11 1 0.69259450 0.30740550 0.69259450 1.0
Ga Ga12 1 0.30740550 0.69259450 0.69259450 1.0
Ga Ga13 1 0.69259450 0.69259450 0.30740550 1.0
Ir Ir14 1 0.12696400 0.12696400 0.12696400 1.0
Ir Ir15 1 0.37303600 0.62696400 0.37303600 1.0
Ir Ir16 1 0.62696400 0.37303600 0.37303600 1.0
Ir Ir17 1 0.37303600 0.37303600 0.62696400 1.0
Ir Ir18 1 0.62696400 0.62696400 0.62696400 1.0
Ir Ir19 1 0.87303600 0.12696400 0.87303600 1.0
Ir Ir20 1 0.12696400 0.87303600 0.87303600 1.0
Ir Ir21 1 0.87303600 0.87303600 0.12696400 1.0
|
[
[
-4.440892098500626e-16,
5.532689124154487,
-4.440892098500626e-16
],
[
1.597149777940617,
2.7663445620772436,
4.5174217530829734
],
[
4.791449333821851,
2.7663445620772436,
-7.51081863370473e-10
],
[
-0.7334814526205614,
5.532689124154486,
3.647391169575953
],
[
1.9638905042508974,
3.4015581331105444,
1.3886802924864612
],
[
5.1581900601321315,
2.1311309910439427,
3.647391168652407
],
[
3.194299555881234,
5.532689124154487,
-1.9073300022169848
],
[
1.5720553606296135,
5.532689124154487,
2.8322608119104533
],
[
0.8111220976258101,
1.4049046839183008,
0.5735499353630662
],
[
4.005421653507043,
4.127784440236186,
2.832260811529012
],
[
3.194299555881234,
5.532689124154487,
0.5380610696953052
]
] |
[
[
6.388599111762469,
0,
-2.2587108776681095
],
[
-3.194299555881235,
5.532689124154487,
-2.2587108761659462
],
[
0,
0,
6.776132630000001
]
] |
[
38,
38,
38,
31,
31,
31,
31,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.558517
| 0
| 0
| 217
| 217
|
[
"Ga",
"Ir",
"Sr"
] |
mp-1218722
|
mp-1218722
|
Sr2Pr2CrNiO8
|
# generated using pymatgen
data_Sr2Pr2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86815371
_cell_length_b 6.86815371
_cell_length_c 5.46850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.37284614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Pr2CrNiO8
_chemical_formula_sum 'Sr2 Pr2 Cr1 Ni1 O8'
_cell_volume 187.50970141
_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 0.85432900 0.14567100 0.50000000 1
Sr Sr1 1 0.64526300 0.35473700 0.00000000 1
Pr Pr2 1 0.36135900 0.63864100 0.00000000 1
Pr Pr3 1 0.13790700 0.86209300 0.50000000 1
Cr Cr4 1 0.50171600 0.49828400 0.50000000 1
Ni Ni5 1 0.99797600 0.00202400 0.00000000 1
O O6 1 0.74472400 0.74372800 0.74144000 1
O O7 1 0.25627200 0.25527600 0.25856000 1
O O8 1 0.25627200 0.25527600 0.74144000 1
O O9 1 0.74472400 0.74372800 0.25856000 1
O O10 1 0.17803100 0.82196900 0.00000000 1
O O11 1 0.65959700 0.34040300 0.50000000 1
O O12 1 0.32776400 0.67223600 0.50000000 1
O O13 1 0.83406500 0.16593500 0.00000000 1
|
# generated using pymatgen
data_Sr2Pr2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43632400
_cell_length_b 12.61477399
_cell_length_c 5.46850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Pr2CrNiO8
_chemical_formula_sum 'Sr4 Pr4 Cr2 Ni2 O16'
_cell_volume 375.01940252
_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 0.64567100 0.50000000 1.0
Sr Sr1 1 0.50000000 0.85473700 0.00000000 1.0
Sr Sr2 1 0.00000000 0.14567100 0.50000000 1.0
Sr Sr3 1 0.00000000 0.35473700 0.00000000 1.0
Pr Pr4 1 0.00000000 0.63864100 0.00000000 1.0
Pr Pr5 1 0.00000000 0.86209300 0.50000000 1.0
Pr Pr6 1 0.50000000 0.13864100 0.00000000 1.0
Pr Pr7 1 0.50000000 0.36209300 0.50000000 1.0
Cr Cr8 1 0.50000000 0.99828400 0.50000000 1.0
Cr Cr9 1 0.00000000 0.49828400 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50202400 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00202400 0.00000000 1.0
O O12 1 0.74422600 0.99950200 0.74144000 1.0
O O13 1 0.25577400 0.99950200 0.25856000 1.0
O O14 1 0.25577400 0.99950200 0.74144000 1.0
O O15 1 0.74422600 0.99950200 0.25856000 1.0
O O16 1 0.00000000 0.82196900 0.00000000 1.0
O O17 1 0.50000000 0.84040300 0.50000000 1.0
O O18 1 0.00000000 0.67223600 0.50000000 1.0
O O19 1 0.50000000 0.66593500 0.00000000 1.0
O O20 1 0.24422600 0.49950200 0.74144000 1.0
O O21 1 0.75577400 0.49950200 0.25856000 1.0
O O22 1 0.75577400 0.49950200 0.74144000 1.0
O O23 1 0.24422600 0.49950200 0.25856000 1.0
O O24 1 0.50000000 0.32196900 0.00000000 1.0
O O25 1 0.00000000 0.34040300 0.50000000 1.0
O O26 1 0.50000000 0.17223600 0.50000000 1.0
O O27 1 0.00000000 0.16593500 0.00000000 1.0
|
[
[
4.265205427536601,
2.7342545,
3.029086139138532
],
[
3.2214512790605854,
5.468509,
0.6070960787519643
],
[
1.8040712279334987,
1.214255036219558e-32,
4.1862756556839935
],
[
0.6884955150712319,
2.7342545,
1.5976265067382103
],
[
2.504798275935797,
2.7342545,
-1.0558687610513064
],
[
4.982357676903473,
5.468509,
4.6932094600245176
],
[
3.7180065839000758,
4.05457131296,
-1.5954304675269184
],
[
1.279428329514344,
1.41393768704,
-0.544527653750605
],
[
1.2794283295143452,
4.05457131296,
-0.5445276537506049
],
[
3.718006583900075,
1.41393768704,
-1.5954304675269186
],
[
0.8888130772451481,
5.468509,
2.062455456366321
],
[
3.293013235400951,
2.7342545,
0.7731527571481697
],
[
1.6363494529052707,
2.7342545,
3.797083935946272
],
[
4.164038169040634,
5.468509,
2.7943315325373943
]
] |
[
[
4.992462420843258,
0,
-2.1514965928613536
],
[
2.0936562387200314e-15,
5.468509,
3.3484960214792465e-16
],
[
0,
0,
6.86815371
]
] |
[
38,
38,
59,
59,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.875342
| 0.9332
| 0.027264
| 38
| 38
|
[
"Cr",
"Ni",
"O",
"Pr",
"Sr"
] |
mp-9908
|
mp-9908
|
Ba2Sb
|
# generated using pymatgen
data_Ba2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23205133
_cell_length_b 10.23205133
_cell_length_c 10.23205133
_cell_angle_alpha 149.98744029
_cell_angle_beta 149.98744029
_cell_angle_gamma 42.95983944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sb
_chemical_formula_sum 'Ba4 Sb2'
_cell_volume 267.32133808
_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 0.31982000 0.31982000 0.00000000 1
Ba Ba1 1 0.68018000 0.68018000 0.00000000 1
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1
Ba Ba3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.86631800 0.86631800 0.00000000 1
Sb Sb5 1 0.13368200 0.13368200 0.00000000 1
|
# generated using pymatgen
data_Ba2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29866600
_cell_length_b 5.29866600
_cell_length_c 19.04278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sb
_chemical_formula_sum 'Ba8 Sb4'
_cell_volume 534.64267651
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.68018000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81982000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba4 1 0.50000000 0.50000000 0.18018000 1.0
Ba Ba5 1 0.00000000 0.00000000 0.31982000 1.0
Ba Ba6 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba7 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.50000000 0.50000000 0.63368200 1.0
Sb Sb9 1 0.00000000 0.00000000 0.86631800 1.0
Sb Sb10 1 0.00000000 0.00000000 0.13368200 1.0
Sb Sb11 1 0.50000000 0.50000000 0.36631800 1.0
|
[
[
1.519206452662787,
1.6325969082987781,
5.667270971959655
],
[
3.230985694991478,
3.4721398445583858,
1.8208670919483414
],
[
2.558983997221502,
1.764819590482251e-17,
-0.6859783162778152
],
[
-0.18388792339436913,
2.552368376428582,
-0.685978316768186
],
[
4.1151769609715485,
4.422325334261712,
5.1192677053515885
],
[
0.6350151866827173,
0.6824114185954513,
2.368870358556409
]
] |
[
[
5.117967994443004,
0,
-1.3719566325556305
],
[
-0.36777584678873826,
5.104736752857164,
-1.371956633536372
],
[
0,
0,
10.23205133
]
] |
[
56,
56,
56,
56,
51,
51
] |
[
1,
1,
1
] | -0.924352
| 0
| 0.025836
| 139
| 139
|
[
"Ba",
"Sb"
] |
mp-1224139
|
mp-1224139
|
Ho(Fe5Mo)2
|
# generated using pymatgen
data_Ho(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72505900
_cell_length_b 6.49634616
_cell_length_c 6.49634616
_cell_angle_alpha 97.27489474
_cell_angle_beta 111.32579102
_cell_angle_gamma 68.67420898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(Fe5Mo)2
_chemical_formula_sum 'Ho1 Fe10 Mo2'
_cell_volume 173.03258529
_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
Fe Fe1 1 0.71690000 0.78310000 0.21690000 1
Fe Fe2 1 0.28310000 0.21690000 0.78310000 1
Fe Fe3 1 0.50000000 0.77512200 0.77512200 1
Fe Fe4 1 0.50000000 0.22487800 0.22487800 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.64261900 0.35738100 0.64261900 1
Fe Fe10 1 0.35738100 0.64261900 0.35738100 1
Mo Mo11 1 0.00000000 0.35752100 0.35752100 1
Mo Mo12 1 0.00000000 0.64247900 0.64247900 1
|
# generated using pymatgen
data_Ho(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72505900
_cell_length_b 8.53035999
_cell_length_c 8.58584999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(Fe5Mo)2
_chemical_formula_sum 'Ho2 Fe20 Mo4'
_cell_volume 346.06517009
_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 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.28310000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.71690000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.77512200 1.0
Fe Fe5 1 0.50000000 0.00000000 0.22487800 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.85738100 0.50000000 1.0
Fe Fe11 1 0.50000000 0.14261900 0.50000000 1.0
Fe Fe12 1 0.50000000 0.78310000 0.00000000 1.0
Fe Fe13 1 0.50000000 0.21690000 0.00000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.27512200 1.0
Fe Fe15 1 0.00000000 0.50000000 0.72487800 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.35738100 0.00000000 1.0
Fe Fe21 1 0.00000000 0.64261900 0.00000000 1.0
Mo Mo22 1 0.00000000 0.00000000 0.35752100 1.0
Mo Mo23 1 0.00000000 0.00000000 0.64247900 1.0
Mo Mo24 1 0.50000000 0.50000000 0.85752100 1.0
Mo Mo25 1 0.50000000 0.50000000 0.14247900 1.0
|
[
[
0,
0,
0
],
[
3.9130040209634247,
4.738850299737595,
2.969687956365517
],
[
2.675011866813108,
1.3125483718721547,
6.140755013727507
],
[
4.885365918801282,
4.6905722411354915,
6.975367278254609
],
[
1.7026499689752508,
1.360826430474257,
2.1350756918384137
],
[
2.0541156729431145e-16,
0,
3.248172898701347
],
[
2.200761605005966,
0,
4.107355065824137
],
[
3.294007943888266,
3.0256993358048745,
7.803394383747857
],
[
5.494769548894233,
3.0256993358048745,
8.662576550870648
],
[
0.7814109396721914,
2.1626549086585642,
4.494793137517345
],
[
1.4050817380924103,
3.8887437629511856,
2.897285498330098
],
[
3.609603279092335,
2.163502104472589,
3.7468363450685795
],
[
2.9784126086841995,
3.88789656713716,
5.363606625024444
]
] |
[
[
4.401523210011932,
0,
1.7183643342455799
],
[
2.1864926777646008,
6.051398671609749,
0.8957328384447485
],
[
0,
0,
6.496345797402694
]
] |
[
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] |
[
1,
1,
1
] | -0.011269
| 0
| 0.016306
| 71
| 71
|
[
"Fe",
"Ho",
"Mo"
] |
mp-1172905
|
mp-1172905
|
AgBiS2
|
# generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04844097
_cell_length_b 4.04844097
_cell_length_c 19.11027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001577
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag3 Bi3 S6'
_cell_volume 271.25213566
_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
Ag Ag0 1 0.33333300 0.66666700 0.66870300 1
Ag Ag1 1 0.66666700 0.33333300 0.33129700 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.66666700 0.33333300 0.83492900 1
Bi Bi4 1 0.33333300 0.66666700 0.16507100 1
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1
S S6 1 0.66666700 0.33333300 0.58645500 1
S S7 1 0.00000000 0.00000000 0.74921900 1
S S8 1 0.33333300 0.66666700 0.92071500 1
S S9 1 0.00000000 0.00000000 0.25078100 1
S S10 1 0.66666700 0.33333300 0.07928500 1
S S11 1 0.33333300 0.66666700 0.41354500 1
|
# generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04844097
_cell_length_b 4.04844097
_cell_length_c 19.11027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag3 Bi3 S6'
_cell_volume 271.25217944
_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
Ag Ag0 1 0.33333333 0.66666667 0.66870300 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33129700 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi3 1 0.66666667 0.33333333 0.83492900 1.0
Bi Bi4 1 0.33333333 0.66666667 0.16507100 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.66666667 0.33333333 0.58645500 1.0
S S7 1 0.00000000 0.00000000 0.74921900 1.0
S S8 1 0.33333333 0.66666667 0.92071500 1.0
S S9 1 0.00000000 0.00000000 0.25078100 1.0
S S10 1 0.66666667 0.33333333 0.07928500 1.0
S S11 1 0.33333333 0.66666667 0.41354500 1.0
|
[
[
2.0242200024997685,
1.168684334771103,
6.331177439269
],
[
8.96320147724062e-19,
2.3373686695422053,
12.779099560731002
],
[
0,
0,
0
],
[
8.96320147724062e-19,
2.3373686695422053,
3.154552534667
],
[
2.0242200024997685,
1.168684334771103,
15.955724465333
],
[
0,
0,
9.5551385
],
[
8.96320147724062e-19,
2.3373686695422053,
7.902959501965001
],
[
0,
0,
4.792494376337
],
[
2.0242200024997685,
1.168684334771103,
1.5151583119450018
],
[
0,
0,
14.317782623663001
],
[
8.96320147724062e-19,
2.3373686695422053,
17.595118688055
],
[
2.0242200024997685,
1.168684334771103,
11.207317498035
]
] |
[
[
4.048440004999538,
0,
1.1468297161559532e-15
],
[
-2.0242200024997685,
3.5060530043133085,
2.4789551377237526e-16
],
[
0,
0,
19.110277
]
] |
[
47,
47,
47,
83,
83,
83,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.478044
| 0.7025
| 0.015616
| 164
| 164
|
[
"Ag",
"Bi",
"S"
] |
mp-1228090
|
mp-1228090
|
Ba3SrNd2(IrO6)2
|
# generated using pymatgen
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02487800
_cell_length_b 6.06584109
_cell_length_c 8.56013544
_cell_angle_alpha 90.51217864
_cell_angle_beta 90.10952966
_cell_angle_gamma 90.30168584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrNd2(IrO6)2
_chemical_formula_sum 'Ba3 Sr1 Nd2 Ir2 O12'
_cell_volume 312.82086729
_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 0.75135900 0.74678000 0.50246900 1
Ba Ba1 1 0.25118500 0.24660100 0.00208600 1
Ba Ba2 1 0.24894000 0.25286700 0.49763400 1
Sr Sr3 1 0.74325900 0.75568100 0.99426600 1
Nd Nd4 1 0.75040100 0.24993700 0.75132400 1
Nd Nd5 1 0.24926900 0.74971900 0.24866600 1
Ir Ir6 1 0.74997800 0.24992400 0.24837900 1
Ir Ir7 1 0.25089600 0.74966700 0.75215900 1
O O8 1 0.22426200 0.72193600 0.52006700 1
O O9 1 0.72451900 0.21390200 0.01935600 1
O O10 1 0.00737800 0.04625200 0.24810900 1
O O11 1 0.51249300 0.54940700 0.75404200 1
O O12 1 0.77598500 0.27861000 0.48006500 1
O O13 1 0.28474800 0.77780700 0.98094100 1
O O14 1 0.98892300 0.95058900 0.75658000 1
O O15 1 0.49251200 0.45396800 0.25016600 1
O O16 1 0.45419600 0.00535200 0.72525400 1
O O17 1 0.94832300 0.50980400 0.21797000 1
O O18 1 0.54693200 0.99382500 0.27309600 1
O O19 1 0.04444200 0.49737100 0.77736900 1
|
# generated using pymatgen
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02487800
_cell_length_b 6.06584109
_cell_length_c 8.56013544
_cell_angle_alpha 90.51217864
_cell_angle_beta 90.10952966
_cell_angle_gamma 90.30168584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrNd2(IrO6)2
_chemical_formula_sum 'Ba3 Sr1 Nd2 Ir2 O12'
_cell_volume 312.82086759
_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 0.75135900 0.74678000 0.50246900 1.0
Ba Ba1 1 0.25118500 0.24660100 0.00208600 1.0
Ba Ba2 1 0.24894000 0.25286700 0.49763400 1.0
Sr Sr3 1 0.74325900 0.75568100 0.99426600 1.0
Nd Nd4 1 0.75040100 0.24993700 0.75132400 1.0
Nd Nd5 1 0.24926900 0.74971900 0.24866600 1.0
Ir Ir6 1 0.74997800 0.24992400 0.24837900 1.0
Ir Ir7 1 0.25089600 0.74966700 0.75215900 1.0
O O8 1 0.22426200 0.72193600 0.52006700 1.0
O O9 1 0.72451900 0.21390200 0.01935600 1.0
O O10 1 0.00737800 0.04625200 0.24810900 1.0
O O11 1 0.51249300 0.54940700 0.75404200 1.0
O O12 1 0.77598500 0.27861000 0.48006500 1.0
O O13 1 0.28474800 0.77780700 0.98094100 1.0
O O14 1 0.98892300 0.95058900 0.75658000 1.0
O O15 1 0.49251200 0.45396800 0.25016600 1.0
O O16 1 0.45419600 0.00535200 0.72525400 1.0
O O17 1 0.94832300 0.50980400 0.21797000 1.0
O O18 1 0.54693200 0.99382500 0.27309600 1.0
O O19 1 0.04444200 0.49737100 0.77736900 1.0
|
[
[
4.534951893826037,
1.535909479470035,
4.253856135639932
],
[
1.5374971641205877,
4.569752254653048,
8.504320409157833
],
[
1.5237705580773169,
4.53174574332551,
4.262676317150697
],
[
4.4858652589965615,
1.481920338498695,
0.04439655466006992
],
[
4.545100269550614,
4.549517699627726,
2.0966722459496894
],
[
1.5098322526307864,
1.5180829335409523,
6.420820745664461
],
[
4.542552167368585,
4.5495965513109775,
6.401943988030702
],
[
1.5196363774467627,
1.5183983402739605,
2.110868391897206
],
[
1.36005864651101,
1.6866011116789974,
4.095796930277296
],
[
4.390319321291883,
4.7680885000886,
8.360165440328585
],
[
0.07501214334241128,
5.7849719383365725,
6.3846586307777695
],
[
3.1021403817340696,
2.7330781932029122,
2.086903881234382
],
[
4.698321705908638,
4.3756012139439555,
4.420535426213909
],
[
1.7226884928555124,
1.3477147736035289,
0.15437921215810474
],
[
5.959712802186089,
0.29970311701324487,
2.092418844114274
],
[
2.9848156389913845,
3.3119647930415534,
6.394745560382061
],
[
2.768341709672597,
6.033051464876041,
2.3031612958685037
],
[
5.729227150163487,
2.973290747959455,
6.678625069789564
],
[
3.295390417042259,
0.03745454954477411,
6.2283611374900385
],
[
0.28386273627420083,
3.048703284718996,
1.8790092868609005
]
] |
[
[
6.024866991292227,
0,
0.01151747026679595
],
[
0.03204271430258017,
6.065514096319544,
-0.05422306650697945
],
[
0,
0,
8.56013544
]
] |
[
56,
56,
56,
38,
60,
60,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.683787
| 0
| 0.007765
| 1
| 1
|
[
"Ba",
"Ir",
"Nd",
"O",
"Sr"
] |
mp-1228957
|
mp-1228957
|
CsLa2TaTi2O10
|
# generated using pymatgen
data_CsLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89483470
_cell_length_b 3.89483470
_cell_length_c 15.71052733
_cell_angle_alpha 89.57125297
_cell_angle_beta 90.42874703
_cell_angle_gamma 90.06640539
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLa2TaTi2O10
_chemical_formula_sum 'Cs1 La2 Ta1 Ti2 O10'
_cell_volume 238.31108272
_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 0.49994800 0.50005200 0.50771300 1
La La1 1 0.50738700 0.49261300 0.84570600 1
La La2 1 0.49953000 0.50047000 0.12792500 1
Ta Ta3 1 0.99971800 0.00028200 0.27804200 1
Ti Ti4 1 0.98422500 0.01577500 0.99847800 1
Ti Ti5 1 0.00040700 0.99959300 0.71553800 1
O O6 1 0.98660300 0.01339700 0.88000200 1
O O7 1 0.98498200 0.01501800 0.12881200 1
O O8 1 0.99883900 0.00116100 0.60786200 1
O O9 1 0.00222700 0.99777300 0.39208800 1
O O10 1 0.49875700 0.99942800 0.75145900 1
O O11 1 0.00057200 0.50124300 0.75145900 1
O O12 1 0.49711500 0.00356700 0.24844200 1
O O13 1 0.99643300 0.50288500 0.24844200 1
O O14 1 0.47615000 0.04189300 0.00901600 1
O O15 1 0.95810700 0.52385000 0.00901600 1
|
# generated using pymatgen
data_CsLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51131907
_cell_length_b 5.50493519
_cell_length_c 15.71052733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60599444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLa2TaTi2O10
_chemical_formula_sum 'Cs2 La4 Ta2 Ti4 O20'
_cell_volume 476.62216624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00005200 0.50000000 0.49228700 1.0
Cs Cs1 1 0.50005200 0.00000000 0.49228700 1.0
La La2 1 0.99261300 0.50000000 0.15429400 1.0
La La3 1 0.00047000 0.50000000 0.87207500 1.0
La La4 1 0.49261300 0.00000000 0.15429400 1.0
La La5 1 0.50047000 0.00000000 0.87207500 1.0
Ta Ta6 1 0.50028200 0.50000000 0.72195800 1.0
Ta Ta7 1 0.00028200 0.00000000 0.72195800 1.0
Ti Ti8 1 0.51577500 0.50000000 0.00152200 1.0
Ti Ti9 1 0.49959300 0.50000000 0.28446200 1.0
Ti Ti10 1 0.01577500 0.00000000 0.00152200 1.0
Ti Ti11 1 0.99959300 0.00000000 0.28446200 1.0
O O12 1 0.51339700 0.50000000 0.11999800 1.0
O O13 1 0.51501800 0.50000000 0.87118800 1.0
O O14 1 0.50116100 0.50000000 0.39213800 1.0
O O15 1 0.49777300 0.50000000 0.60791200 1.0
O O16 1 0.25033550 0.25090750 0.24854100 1.0
O O17 1 0.25033550 0.74909250 0.24854100 1.0
O O18 1 0.75322600 0.74965900 0.75155800 1.0
O O19 1 0.75322600 0.25034100 0.75155800 1.0
O O20 1 0.78287150 0.74097850 0.99098400 1.0
O O21 1 0.78287150 0.25902150 0.99098400 1.0
O O22 1 0.01339700 0.00000000 0.11999800 1.0
O O23 1 0.01501800 0.00000000 0.87118800 1.0
O O24 1 0.00116100 0.00000000 0.39213800 1.0
O O25 1 0.99777300 0.00000000 0.60791200 1.0
O O26 1 0.75033550 0.75090750 0.24854100 1.0
O O27 1 0.75033550 0.24909250 0.24854100 1.0
O O28 1 0.25322600 0.24965900 0.75155800 1.0
O O29 1 0.25322600 0.75034100 0.75155800 1.0
O O30 1 0.28287150 0.24097850 0.99098400 1.0
O O31 1 0.28287150 0.75902150 0.99098400 1.0
|
[
[
1.9493081339143061,
1.947159116138081,
7.947297032965095
],
[
1.9783129568322664,
1.97613196264402,
13.256911678092848
],
[
1.9476783428160798,
1.9455311218055789,
1.9806516445459563
],
[
3.897922241954248,
3.8936249715316995,
4.3099129568313765
],
[
3.8375146977321806,
3.8332840237004704,
15.62924551009043
],
[
0.001586901858799308,
0.0015851523763835427,
11.241455580655769
],
[
3.846786571491948,
3.8425456756686276,
13.767786460709651
],
[
3.8404662572091124,
3.836232329226078,
1.966289923648594
],
[
3.894495001821853,
3.890201509765505,
9.49161031765237
],
[
0.008683121473087006,
0.008673548752349257,
6.159779428111386
],
[
0.00437049958493773,
1.942520500707435,
11.791264232939364
],
[
1.942524139856157,
0.0022277817181606536,
11.791264232939366
],
[
3.8829688288216913,
1.936125365075932,
3.859625433593792
],
[
1.9404073318819102,
3.8808308055454095,
3.859625433593791
],
[
3.7336095054350134,
1.854472491437404,
0.09984475092870788
],
[
1.8585897557352105,
3.7315616409820787,
0.09984475092870747
]
] |
[
[
3.8947256529320478,
0,
-0.02914496040707607
],
[
0.0042961131602382826,
3.8947232834976453,
-0.02914496040707693
],
[
0,
0,
15.71052733
]
] |
[
55,
57,
57,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.52505
| 2.3296
| 0.024506
| 8
| 8
|
[
"Cs",
"La",
"O",
"Ta",
"Ti"
] |
mp-756528
|
mp-756528
|
Li4Fe3WO8
|
# generated using pymatgen
data_Li4Fe3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06093164
_cell_length_b 6.06093164
_cell_length_c 6.06093188
_cell_angle_alpha 61.33163653
_cell_angle_beta 61.33163653
_cell_angle_gamma 61.33163493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe3WO8
_chemical_formula_sum 'Li4 Fe3 W1 O8'
_cell_volume 162.14724578
_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 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.00000000 0.50000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1
W W7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.26408800 0.26408800 0.26408800 1
O O9 1 0.77186500 0.77186500 0.21747200 1
O O10 1 0.21747200 0.77186500 0.77186500 1
O O11 1 0.73591200 0.73591200 0.73591200 1
O O12 1 0.77186500 0.21747200 0.77186500 1
O O13 1 0.22813500 0.22813500 0.78252800 1
O O14 1 0.78252800 0.22813500 0.22813500 1
O O15 1 0.22813500 0.78252800 0.22813500 1
|
# generated using pymatgen
data_Li4Fe3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18251214
_cell_length_b 6.18251214
_cell_length_c 14.69502192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe3WO8
_chemical_formula_sum 'Li12 Fe9 W3 O24'
_cell_volume 486.44173083
_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 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.33333333 0.16666667 0.16666667 1.0
Li Li3 1 0.83333333 0.16666667 0.16666667 1.0
Li Li4 1 1.00000000 1.00000000 0.50000000 1.0
Li Li5 1 0.83333333 0.66666667 0.16666667 1.0
Li Li6 1 0.00000000 0.50000000 0.50000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.66666667 0.33333333 0.83333333 1.0
Li Li9 1 0.50000000 0.00000000 0.50000000 1.0
Li Li10 1 0.66666667 0.83333333 0.83333333 1.0
Li Li11 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe12 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe13 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe14 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe15 1 0.83333333 0.66666667 0.66666667 1.0
Fe Fe16 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe17 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe18 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe19 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe20 1 0.83333333 0.16666667 0.66666667 1.0
W W21 1 0.00000000 0.00000000 0.00000000 1.0
W W22 1 0.66666667 0.33333333 0.33333333 1.0
W W23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.33333333 0.66666667 0.93075467 1.0
O O25 1 0.51813100 0.03626200 0.25373400 1.0
O O26 1 0.96373800 0.48186900 0.25373400 1.0
O O27 1 0.33333333 0.66666667 0.40257867 1.0
O O28 1 0.51813100 0.48186900 0.25373400 1.0
O O29 1 0.14853567 0.29707133 0.07959933 1.0
O O30 1 0.70292867 0.85146433 0.07959933 1.0
O O31 1 0.14853567 0.85146433 0.07959933 1.0
O O32 1 0.00000000 0.00000000 0.26408800 1.0
O O33 1 0.18479767 0.36959533 0.58706733 1.0
O O34 1 0.63040467 0.81520233 0.58706733 1.0
O O35 1 0.00000000 0.00000000 0.73591200 1.0
O O36 1 0.18479767 0.81520233 0.58706733 1.0
O O37 1 0.81520233 0.63040467 0.41293267 1.0
O O38 1 0.36959533 0.18479767 0.41293267 1.0
O O39 1 0.81520233 0.18479767 0.41293267 1.0
O O40 1 0.66666667 0.33333333 0.59742133 1.0
O O41 1 0.85146433 0.70292867 0.92040067 1.0
O O42 1 0.29707133 0.14853567 0.92040067 1.0
O O43 1 0.66666667 0.33333333 0.06924533 1.0
O O44 1 0.85146433 0.14853567 0.92040067 1.0
O O45 1 0.48186900 0.96373800 0.74626600 1.0
O O46 1 0.03626200 0.51813100 0.74626600 1.0
O O47 1 0.48186900 0.51813100 0.74626600 1.0
|
[
[
3.5210148445598666,
2.515345362161443,
5.938131816933668
],
[
0,
0,
3.03046594
],
[
0.8620502202714645,
2.515345362161443,
1.453832938466834
],
[
4.383065064831331,
5.030690724322886,
4.361498815400502
],
[
3.5210148445598666,
2.515345362161443,
2.9076658769336676
],
[
4.383065064831331,
5.030690724322886,
7.391964755400502
],
[
0.8620502202714645,
2.515345362161443,
4.484298878466834
],
[
0,
0,
0
],
[
5.182314152579481,
3.7021456723179034,
8.739884923326578
],
[
1.6065334431273302,
1.1476766283934015,
6.0695296118611655
],
[
2.5623626586612462,
3.9366563511229393,
4.3213810126232115
],
[
1.859715536540252,
1.3285450520049822,
3.1363787105407575
],
[
4.55475619303357,
1.1476766283934003,
4.321381012623211
],
[
5.435496245992403,
3.8830140959294845,
5.806734022006171
],
[
4.479667030458487,
1.0940343731999467,
7.554882621244124
],
[
2.487273496086163,
3.8830140959294845,
7.554882621244125
]
] |
[
[
5.317929248576804,
0,
2.907665876933667
],
[
1.724100440542929,
5.030690724322886,
2.907665876933668
],
[
0,
0,
6.06093188
]
] |
[
3,
3,
3,
3,
26,
26,
26,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.989276
| 1.0635
| 0.047959
| 166
| 166
|
[
"Fe",
"Li",
"O",
"W"
] |
mp-30610
|
mp-30610
|
Er2Pt
|
# generated using pymatgen
data_Er2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74469000
_cell_length_b 7.09391200
_cell_length_c 8.71767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Pt
_chemical_formula_sum 'Er8 Pt4'
_cell_volume 293.42300743
_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 0.64404500 0.42037400 1
Er Er1 1 0.25000000 0.35595500 0.57962600 1
Er Er2 1 0.75000000 0.14404500 0.07962600 1
Er Er3 1 0.25000000 0.85595500 0.92037400 1
Er Er4 1 0.75000000 0.51042800 0.83235500 1
Er Er5 1 0.25000000 0.48957200 0.16764500 1
Er Er6 1 0.75000000 0.01042800 0.66764500 1
Er Er7 1 0.25000000 0.98957200 0.33235500 1
Pt Pt8 1 0.75000000 0.24083800 0.40593900 1
Pt Pt9 1 0.25000000 0.75916200 0.59406100 1
Pt Pt10 1 0.75000000 0.74083800 0.09406100 1
Pt Pt11 1 0.25000000 0.25916200 0.90593900 1
|
# generated using pymatgen
data_Er2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74469000
_cell_length_b 7.09391200
_cell_length_c 8.71767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Pt
_chemical_formula_sum 'Er8 Pt4'
_cell_volume 293.42300743
_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 0.14404500 0.92037400 1.0
Er Er1 1 0.25000000 0.85595500 0.07962600 1.0
Er Er2 1 0.75000000 0.64404500 0.57962600 1.0
Er Er3 1 0.25000000 0.35595500 0.42037400 1.0
Er Er4 1 0.75000000 0.01042800 0.33235500 1.0
Er Er5 1 0.25000000 0.98957200 0.66764500 1.0
Er Er6 1 0.75000000 0.51042800 0.16764500 1.0
Er Er7 1 0.25000000 0.48957200 0.83235500 1.0
Pt Pt8 1 0.75000000 0.74083800 0.90593900 1.0
Pt Pt9 1 0.25000000 0.25916200 0.09406100 1.0
Pt Pt10 1 0.75000000 0.24083800 0.59406100 1.0
Pt Pt11 1 0.25000000 0.75916200 0.40593900 1.0
|
[
[
3.5585175,
4.56879855404,
3.6646826493280007
],
[
1.1861724999999999,
2.52511344596,
5.052989350672
],
[
3.5585175000000002,
1.02184255404,
0.6941533506720003
],
[
1.1861724999999996,
6.07206944596,
8.023518649328
],
[
3.5585175000000002,
3.620931314336,
7.25619787756
],
[
1.1861724999999999,
3.4729806856640004,
1.4614741224400003
],
[
3.5585175000000002,
0.073975314336,
5.8203101224400005
],
[
1.1861724999999996,
7.019936685664001,
2.8973618775600007
],
[
3.5585175000000002,
1.7084835782560002,
3.5388430540080003
],
[
1.1861724999999999,
5.385428421744001,
5.1788289459920005
],
[
3.5585175,
5.255439578256,
0.8199929459920006
],
[
1.1861724999999999,
1.838472421744,
7.897679054008001
]
] |
[
[
4.74469,
0,
2.905284710723228e-16
],
[
-4.3437683121164997e-16,
7.093912,
4.3437683121164997e-16
],
[
0,
0,
8.717672
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.974737
| 0
| 0
| 62
| 62
|
[
"Er",
"Pt"
] |
mp-33618
|
mp-33618
|
AgBiSe2
|
# generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24469575
_cell_length_b 7.24469575
_cell_length_c 7.24469575
_cell_angle_alpha 132.26735235
_cell_angle_beta 132.26735235
_cell_angle_gamma 69.80709928
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiSe2
_chemical_formula_sum 'Ag2 Bi2 Se4'
_cell_volume 204.20042103
_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 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.74963900 0.74963900 0.00000000 1
Se Se5 1 0.25036100 0.25036100 0.00000000 1
Se Se6 1 0.00036100 0.50036100 0.50000000 1
Se Se7 1 0.49963900 0.99963900 0.50000000 1
|
# generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86246800
_cell_length_b 5.86246800
_cell_length_c 11.88298800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiSe2
_chemical_formula_sum 'Ag4 Bi4 Se8'
_cell_volume 408.40084239
_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
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.25000000 1.0
Se Se8 1 0.50000000 0.50000000 0.75036100 1.0
Se Se9 1 0.00000000 0.00000000 0.74963900 1.0
Se Se10 1 0.00000000 0.50000000 0.99963900 1.0
Se Se11 1 0.00000000 0.50000000 0.50036100 1.0
Se Se12 1 0.00000000 0.00000000 0.25036100 1.0
Se Se13 1 0.50000000 0.50000000 0.24963900 1.0
Se Se14 1 0.50000000 0.00000000 0.49963900 1.0
Se Se15 1 0.50000000 0.00000000 0.00036100 1.0
|
[
[
2.155865380543555,
2.6287308805463683,
-2.37197891099268
],
[
0.5532082517055348,
3.9430963208195524,
1.250368964102524
],
[
0,
0,
0
],
[
3.7585225093815757,
1.3143654402731844,
1.2503689639121154
],
[
3.2322415360105805,
3.9411983771237984,
0.060861406953217026
],
[
1.07948922507653,
1.3162633839689388,
2.4398765210614233
],
[
-0.5231679037614902,
2.630628824242123,
-1.1824713538433733
],
[
1.6295844071725596,
5.2555638173969825,
3.683209282048422
]
] |
[
[
5.361179638219595,
0,
-2.3719789111830885
],
[
-1.0494488771324855,
5.2574617610927366,
-2.3719789108022717
],
[
0,
0,
7.24469575
]
] |
[
47,
47,
83,
83,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.44872
| 0.1826
| 0.053864
| 141
| 141
|
[
"Ag",
"Bi",
"Se"
] |
mp-568796
|
mp-568796
|
RbYbI3
|
# generated using pymatgen
data_RbYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67126900
_cell_length_b 10.63430000
_cell_length_c 17.50834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYbI3
_chemical_formula_sum 'Rb4 Yb4 I12'
_cell_volume 869.73862385
_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 0.57316000 0.17894000 1
Rb Rb1 1 0.25000000 0.42684000 0.82106000 1
Rb Rb2 1 0.25000000 0.92684000 0.67894000 1
Rb Rb3 1 0.75000000 0.07316000 0.32106000 1
Yb Yb4 1 0.75000000 0.33183000 0.55445600 1
Yb Yb5 1 0.75000000 0.83183000 0.94554400 1
Yb Yb6 1 0.25000000 0.16817000 0.05445600 1
Yb Yb7 1 0.25000000 0.66817000 0.44554400 1
I I8 1 0.25000000 0.01827500 0.89668000 1
I I9 1 0.75000000 0.20488800 0.71159500 1
I I10 1 0.75000000 0.70488800 0.78840500 1
I I11 1 0.25000000 0.66625500 0.01103300 1
I I12 1 0.25000000 0.29511200 0.21159500 1
I I13 1 0.75000000 0.33374500 0.98896700 1
I I14 1 0.25000000 0.51827500 0.60332000 1
I I15 1 0.75000000 0.83374500 0.51103300 1
I I16 1 0.75000000 0.98172500 0.10332000 1
I I17 1 0.75000000 0.48172500 0.39668000 1
I I18 1 0.25000000 0.16625500 0.48896700 1
I I19 1 0.25000000 0.79511200 0.28840500 1
|
# generated using pymatgen
data_RbYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67126900
_cell_length_b 10.63430000
_cell_length_c 17.50834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYbI3
_chemical_formula_sum 'Rb4 Yb4 I12'
_cell_volume 869.73862385
_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 0.07316000 0.67894000 1.0
Rb Rb1 1 0.25000000 0.92684000 0.32106000 1.0
Rb Rb2 1 0.25000000 0.42684000 0.17894000 1.0
Rb Rb3 1 0.75000000 0.57316000 0.82106000 1.0
Yb Yb4 1 0.75000000 0.83183000 0.05445600 1.0
Yb Yb5 1 0.75000000 0.33183000 0.44554400 1.0
Yb Yb6 1 0.25000000 0.66817000 0.55445600 1.0
Yb Yb7 1 0.25000000 0.16817000 0.94554400 1.0
I I8 1 0.25000000 0.51827500 0.39668000 1.0
I I9 1 0.75000000 0.70488800 0.21159500 1.0
I I10 1 0.75000000 0.20488800 0.28840500 1.0
I I11 1 0.25000000 0.16625500 0.51103300 1.0
I I12 1 0.25000000 0.79511200 0.71159500 1.0
I I13 1 0.75000000 0.83374500 0.48896700 1.0
I I14 1 0.25000000 0.01827500 0.10332000 1.0
I I15 1 0.75000000 0.33374500 0.01103300 1.0
I I16 1 0.75000000 0.48172500 0.60332000 1.0
I I17 1 0.75000000 0.98172500 0.89668000 1.0
I I18 1 0.25000000 0.66625500 0.98896700 1.0
I I19 1 0.25000000 0.29511200 0.78840500 1.0
|
[
[
3.5034517499999995,
6.095155388,
3.1329423596000003
],
[
1.1678172499999997,
4.539144611999999,
14.375397640400001
],
[
1.1678172499999993,
9.856294612,
11.887112359600001
],
[
3.50345175,
0.778005388,
5.621227640400001
],
[
3.50345175,
3.5287797690000002,
9.70760416304
],
[
3.5034517499999995,
8.845929769,
16.554905836960003
],
[
1.16781725,
1.7883702309999998,
0.9534341630400002
],
[
1.1678172499999995,
7.105520231,
7.80073583696
],
[
1.16781725,
0.19434183249999998,
15.6993783112
],
[
3.50345175,
2.1788404584,
12.4588472023
],
[
3.5034517499999995,
7.4959904584,
13.803662797700001
],
[
1.1678172499999995,
7.0851555465,
0.1931695152200005
],
[
1.1678172499999997,
3.1383095415999995,
3.7046772023000005
],
[
3.50345175,
3.5491444535,
17.31517048478
],
[
1.1678172499999995,
5.5114918325,
10.5631316888
],
[
3.5034517499999995,
8.8662944535,
8.94733951522
],
[
3.5034517499999995,
10.439958167499999,
1.8089616888000009
],
[
3.5034517499999995,
5.1228081675,
6.9452083112
],
[
1.16781725,
1.7680055464999997,
8.561000484780001
],
[
1.1678172499999995,
8.4554595416,
5.049492797700001
]
] |
[
[
4.671269,
0,
2.860327314403129e-16
],
[
-6.511630728086349e-16,
10.6343,
6.511630728086349e-16
],
[
0,
0,
17.50834
]
] |
[
37,
37,
37,
37,
70,
70,
70,
70,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.829064
| 3.6062
| 0.000822
| 62
| 62
|
[
"I",
"Rb",
"Yb"
] |
mp-973443
|
mp-973443
|
Hf2ReTc
|
# generated using pymatgen
data_Hf2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62506242
_cell_length_b 4.62506242
_cell_length_c 4.62506242
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReTc
_chemical_formula_sum 'Hf2 Re1 Tc1'
_cell_volume 69.95806635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54082600
_cell_length_b 6.54082600
_cell_length_c 6.54082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReTc
_chemical_formula_sum 'Hf8 Re4 Tc4'
_cell_volume 279.83226556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Re Re8 1 0.00000000 0.50000000 0.00000000 1.0
Re Re9 1 0.00000000 0.00000000 0.50000000 1.0
Re Re10 1 0.50000000 0.50000000 0.50000000 1.0
Re Re11 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
|
[
[
4.005421549808734,
2.8322607393804855,
6.937593630000001
],
[
1.335140516602911,
0.944086913126829,
2.3125312100000004
],
[
2.670281033205823,
1.8881738262536572,
4.625062420000001
],
[
0,
0,
0
]
] |
[
[
4.005421549808733,
0,
2.3125312100000004
],
[
1.335140516602911,
3.7763476525073143,
2.3125312100000004
],
[
0,
0,
4.62506242
]
] |
[
72,
72,
75,
43
] |
[
1,
1,
1
] | -0.403948
| 0
| 0.027327
| 225
| 225
|
[
"Hf",
"Re",
"Tc"
] |
mp-29980
|
mp-29980
|
Nb4B3C2
|
# generated using pymatgen
data_Nb4B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.01891597
_cell_length_b 19.01891597
_cell_length_c 3.15409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 170.18072903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4B3C2
_chemical_formula_sum 'Nb8 B6 C4'
_cell_volume 194.56974630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.53579100 0.46420900 0.25000000 1
Nb Nb1 1 0.46420900 0.53579100 0.75000000 1
Nb Nb2 1 0.60544300 0.39455700 0.75000000 1
Nb Nb3 1 0.39455700 0.60544300 0.25000000 1
Nb Nb4 1 0.71946300 0.28053700 0.75000000 1
Nb Nb5 1 0.28053700 0.71946300 0.25000000 1
Nb Nb6 1 0.16213600 0.83786400 0.25000000 1
Nb Nb7 1 0.83786400 0.16213600 0.75000000 1
B B8 1 0.08541300 0.91458700 0.25000000 1
B B9 1 0.91458700 0.08541300 0.75000000 1
B B10 1 0.93972000 0.06028000 0.25000000 1
B B11 1 0.06028000 0.93972000 0.75000000 1
B B12 1 0.98821600 0.01178400 0.25000000 1
B B13 1 0.01178400 0.98821600 0.75000000 1
C C14 1 0.66171500 0.33828500 0.75000000 1
C C15 1 0.33828500 0.66171500 0.25000000 1
C C16 1 0.77978100 0.22021900 0.75000000 1
C C17 1 0.22021900 0.77978100 0.25000000 1
|
# generated using pymatgen
data_Nb4B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25544800
_cell_length_b 37.89826799
_cell_length_c 3.15409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4B3C2
_chemical_formula_sum 'Nb16 B12 C8'
_cell_volume 389.13949260
_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
Nb Nb0 1 0.00000000 0.46420900 0.75000000 1.0
Nb Nb1 1 0.50000000 0.03579100 0.25000000 1.0
Nb Nb2 1 0.00000000 0.39455700 0.25000000 1.0
Nb Nb3 1 0.50000000 0.10544300 0.75000000 1.0
Nb Nb4 1 0.00000000 0.28053700 0.25000000 1.0
Nb Nb5 1 0.50000000 0.21946300 0.75000000 1.0
Nb Nb6 1 0.50000000 0.33786400 0.75000000 1.0
Nb Nb7 1 0.00000000 0.16213600 0.25000000 1.0
Nb Nb8 1 0.50000000 0.96420900 0.75000000 1.0
Nb Nb9 1 0.00000000 0.53579100 0.25000000 1.0
Nb Nb10 1 0.50000000 0.89455700 0.25000000 1.0
Nb Nb11 1 0.00000000 0.60544300 0.75000000 1.0
Nb Nb12 1 0.50000000 0.78053700 0.25000000 1.0
Nb Nb13 1 0.00000000 0.71946300 0.75000000 1.0
Nb Nb14 1 0.00000000 0.83786400 0.75000000 1.0
Nb Nb15 1 0.50000000 0.66213600 0.25000000 1.0
B B16 1 0.50000000 0.41458700 0.75000000 1.0
B B17 1 0.00000000 0.08541300 0.25000000 1.0
B B18 1 0.00000000 0.06028000 0.75000000 1.0
B B19 1 0.50000000 0.43972000 0.25000000 1.0
B B20 1 0.00000000 0.01178400 0.75000000 1.0
B B21 1 0.50000000 0.48821600 0.25000000 1.0
B B22 1 0.00000000 0.91458700 0.75000000 1.0
B B23 1 0.50000000 0.58541300 0.25000000 1.0
B B24 1 0.50000000 0.56028000 0.75000000 1.0
B B25 1 0.00000000 0.93972000 0.25000000 1.0
B B26 1 0.50000000 0.51178400 0.75000000 1.0
B B27 1 0.00000000 0.98821600 0.25000000 1.0
C C28 1 0.00000000 0.33828500 0.25000000 1.0
C C29 1 0.50000000 0.16171500 0.75000000 1.0
C C30 1 0.00000000 0.22021900 0.25000000 1.0
C C31 1 0.50000000 0.27978100 0.75000000 1.0
C C32 1 0.50000000 0.83828500 0.25000000 1.0
C C33 1 0.00000000 0.66171500 0.75000000 1.0
C C34 1 0.50000000 0.72021900 0.25000000 1.0
C C35 1 0.00000000 0.77978100 0.75000000 1.0
|
[
[
2.3655735000000004,
1.5056635129810445,
17.5281679565023
],
[
0.788524500000001,
1.737839980016818,
1.2121321949048713
],
[
0.7885245000000007,
1.279747007686758,
14.89816303521405
],
[
2.365573500000001,
1.9637564853111051,
3.842137116193123
],
[
0.7885245000000006,
0.9099227394151417,
10.592857213051204
],
[
2.365573500000001,
2.333580753582721,
8.147442938355969
],
[
2.365573500000001,
2.7176148106571607,
12.618171886346703
],
[
0.7885245000000005,
0.5258886823407015,
6.122128265060474
],
[
2.3655735000000013,
2.9664661291504357,
15.515172224829424
],
[
0.7885245000000004,
0.2770373638474266,
3.2251279265777475
],
[
2.3655735,
0.19551839055791148,
2.2761255477984204
],
[
0.7885245000000015,
3.0479851024399505,
16.46417460360875
],
[
2.3655735,
0.03822144516148722,
0.44495460277465865
],
[
0.7885245000000015,
3.2052820478363753,
18.295345548632515
],
[
0.7885245000000007,
1.097228579128782,
12.773376425630223
],
[
2.365573500000001,
2.1462749138690804,
5.966923725776949
],
[
0.7885245000000005,
0.7142810957244967,
8.315296815040167
],
[
2.365573500000001,
2.529222397273366,
10.425003336367007
]
] |
[
[
3.154098,
0,
1.9313280099485343e-16
],
[
1.2417975948151841e-15,
3.243503492997862,
-0.2786158185928288
],
[
0,
0,
19.018915970000002
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.593571
| 0
| 0.050153
| 63
| 63
|
[
"B",
"C",
"Nb"
] |
mp-616196
|
mp-616196
|
OsC3I2O3
|
# generated using pymatgen
data_OsC3I2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82384482
_cell_length_b 6.82384482
_cell_length_c 9.83623365
_cell_angle_alpha 75.91690472
_cell_angle_beta 75.91690472
_cell_angle_gamma 69.75854996
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsC3I2O3
_chemical_formula_sum 'Os2 C6 I4 O6'
_cell_volume 410.39762209
_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
Os Os0 1 0.56827100 0.56827100 0.27793300 1
Os Os1 1 0.43172900 0.43172900 0.72206700 1
C C2 1 0.41254500 0.77700900 0.14308400 1
C C3 1 0.26271100 0.26271100 0.71471300 1
C C4 1 0.77700900 0.41254500 0.14308400 1
C C5 1 0.58745500 0.22299100 0.85691600 1
C C6 1 0.73728900 0.73728900 0.28528700 1
C C7 1 0.22299100 0.58745500 0.85691600 1
I I8 1 0.74030500 0.25969500 0.50000000 1
I I9 1 0.67822100 0.67822100 0.73132300 1
I I10 1 0.32177900 0.32177900 0.26867700 1
I I11 1 0.25969500 0.74030500 0.50000000 1
O O12 1 0.68907000 0.09432900 0.93387600 1
O O13 1 0.15854400 0.15854400 0.71731300 1
O O14 1 0.31093000 0.90567100 0.06612400 1
O O15 1 0.90567100 0.31093000 0.06612400 1
O O16 1 0.09432900 0.68907000 0.93387600 1
O O17 1 0.84145600 0.84145600 0.28268700 1
|
# generated using pymatgen
data_OsC3I2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19600201
_cell_length_b 7.80442000
_cell_length_c 9.83623365
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.25426824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsC3I2O3
_chemical_formula_sum 'Os4 C12 I8 O12'
_cell_volume 820.79524484
_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
Os Os0 1 0.93172900 0.50000000 0.27793300 1.0
Os Os1 1 0.06827100 0.50000000 0.72206700 1.0
Os Os2 1 0.43172900 0.00000000 0.27793300 1.0
Os Os3 1 0.56827100 0.00000000 0.72206700 1.0
C C4 1 0.90522300 0.68223200 0.14308400 1.0
C C5 1 0.23728900 0.50000000 0.71471300 1.0
C C6 1 0.90522300 0.31776800 0.14308400 1.0
C C7 1 0.09477700 0.31776800 0.85691600 1.0
C C8 1 0.76271100 0.50000000 0.28528700 1.0
C C9 1 0.09477700 0.68223200 0.85691600 1.0
C C10 1 0.40522300 0.18223200 0.14308400 1.0
C C11 1 0.73728900 0.00000000 0.71471300 1.0
C C12 1 0.40522300 0.81776800 0.14308400 1.0
C C13 1 0.59477700 0.81776800 0.85691600 1.0
C C14 1 0.26271100 0.00000000 0.28528700 1.0
C C15 1 0.59477700 0.18223200 0.85691600 1.0
I I16 1 0.00000000 0.25969500 0.50000000 1.0
I I17 1 0.82177900 0.50000000 0.73132300 1.0
I I18 1 0.17822100 0.50000000 0.26867700 1.0
I I19 1 0.00000000 0.74030500 0.50000000 1.0
I I20 1 0.50000000 0.75969500 0.50000000 1.0
I I21 1 0.32177900 0.00000000 0.73132300 1.0
I I22 1 0.67822100 0.00000000 0.26867700 1.0
I I23 1 0.50000000 0.24030500 0.50000000 1.0
O O24 1 0.10830050 0.20262950 0.93387600 1.0
O O25 1 0.34145600 0.50000000 0.71731300 1.0
O O26 1 0.89169950 0.79737050 0.06612400 1.0
O O27 1 0.89169950 0.20262950 0.06612400 1.0
O O28 1 0.10830050 0.79737050 0.93387600 1.0
O O29 1 0.65854400 0.50000000 0.28268700 1.0
O O30 1 0.60830050 0.70262950 0.93387600 1.0
O O31 1 0.84145600 0.00000000 0.71731300 1.0
O O32 1 0.39169950 0.29737050 0.06612400 1.0
O O33 1 0.39169950 0.70262950 0.06612400 1.0
O O34 1 0.60830050 0.29737050 0.93387600 1.0
O O35 1 0.15854400 0.00000000 0.28268700 1.0
|
[
[
3.728517744966397,
2.721519722133026,
8.536138451093148
],
[
4.907728013290279,
3.582248896915095,
4.620971786160888
],
[
2.6611109944661977,
3.7031803941029136,
9.774521567740242
],
[
6.367408998859307,
4.647699261369371,
5.254595367447491
],
[
4.338099835329892,
1.4056836681301608,
9.774521567740244
],
[
5.975134763790478,
2.600588224945208,
3.3825886695137943
],
[
2.2688367593973697,
1.656069357678752,
7.902514869806545
],
[
4.298145922926785,
4.898084950917963,
3.3825886695137943
],
[
5.4238255093023735,
1.637057191523702,
6.578555118627017
],
[
2.778962523846075,
2.028420362468686,
3.7113580957510677
],
[
5.857283234410601,
4.275348256579436,
9.44575214150297
],
[
3.212420248954302,
4.66671142752442,
6.578555118627018
],
[
6.621707696560592,
1.9600307767206329,
2.6705020023375243
],
[
7.267020810759629,
5.304343927109756,
5.574946911421983
],
[
2.014538061696083,
4.3437378423274895,
10.486608234916513
],
[
4.751088229076439,
0.5946281900661896,
10.486608234916513
],
[
3.885157529180237,
5.709140428981931,
2.670502002337524
],
[
1.3692249474970473,
0.9994246919383662,
7.582163325832054
]
] |
[
[
6.618746316372748,
0,
1.6604382936270183
],
[
2.0174994418839267,
6.303768619048122,
1.6604382936270183
],
[
0,
0,
9.83623365
]
] |
[
76,
76,
6,
6,
6,
6,
6,
6,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.923338
| 1.8225
| 0
| 12
| 12
|
[
"C",
"I",
"O",
"Os"
] |
mp-982772
|
mp-982772
|
Pm2PtAu
|
# generated using pymatgen
data_Pm2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14602193
_cell_length_b 5.14602193
_cell_length_c 5.14602193
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PtAu
_chemical_formula_sum 'Pm2 Pt1 Au1'
_cell_volume 96.36068954
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27757401
_cell_length_b 7.27757401
_cell_length_c 7.27757401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PtAu
_chemical_formula_sum 'Pm8 Pt4 Au4'
_cell_volume 385.44275907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.456585719811825,
3.151281983418074,
7.719032895
],
[
1.4855285732706083,
1.0504273278060245,
2.5730109650000004
],
[
0,
0,
0
],
[
2.971057146541217,
2.10085465561205,
5.14602193
]
] |
[
[
4.456585719811826,
0,
2.5730109650000004
],
[
1.4855285732706078,
4.201709311224098,
2.5730109650000004
],
[
0,
0,
5.146021929999999
]
] |
[
61,
61,
78,
79
] |
[
1,
1,
1
] | -0.925153
| 0
| 0
| 225
| 225
|
[
"Pm",
"Pt",
"Au"
] |
mp-1113728
|
mp-1113728
|
Rb2AgMoBr6
|
# generated using pymatgen
data_Rb2AgMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74718776
_cell_length_b 7.74718776
_cell_length_c 7.74718776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoBr6
_chemical_formula_sum 'Rb2 Ag1 Mo1 Br6'
_cell_volume 328.78897549
_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76046900 0.23953100 0.23953100 1
Br Br5 1 0.23953100 0.23953100 0.76046900 1
Br Br6 1 0.23953100 0.76046900 0.76046900 1
Br Br7 1 0.23953100 0.76046900 0.23953100 1
Br Br8 1 0.76046900 0.23953100 0.76046900 1
Br Br9 1 0.76046900 0.76046900 0.23953100 1
|
# generated using pymatgen
data_Rb2AgMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95617800
_cell_length_b 10.95617800
_cell_length_c 10.95617800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoBr6
_chemical_formula_sum 'Rb8 Ag4 Mo4 Br24'
_cell_volume 1315.15590214
_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
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
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23953100 0.00000000 1.0
Br Br17 1 0.73953100 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76046900 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73953100 1.0
Br Br20 1 0.00000000 0.50000000 0.26046900 1.0
Br Br21 1 0.76046900 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73953100 0.50000000 1.0
Br Br23 1 0.73953100 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26046900 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23953100 1.0
Br Br26 1 0.00000000 0.00000000 0.76046900 1.0
Br Br27 1 0.76046900 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23953100 0.50000000 1.0
Br Br29 1 0.23953100 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76046900 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23953100 1.0
Br Br32 1 0.50000000 0.50000000 0.76046900 1.0
Br Br33 1 0.26046900 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73953100 0.00000000 1.0
Br Br35 1 0.23953100 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26046900 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73953100 1.0
Br Br38 1 0.50000000 0.00000000 0.26046900 1.0
Br Br39 1 0.26046900 0.50000000 0.00000000 1.0
|
[
[
2.236420469349287,
1.581388079461283,
3.8735938799999987
],
[
6.70926140804786,
4.7441642383838465,
11.62078164
],
[
4.472840938698573,
3.1627761589225654,
7.74718776
],
[
0,
0,
0
],
[
3.3078045322366934,
4.8103864455993675,
5.729285511340559
],
[
2.1427681257748152,
1.515165872245762,
7.747187759999999
],
[
5.637877345160451,
1.515165872245762,
9.76509000865944
],
[
3.3078045322366934,
4.8103864455993675,
9.765090008659438
],
[
5.637877345160451,
1.515165872245762,
5.72928551134056
],
[
6.80291375162233,
4.8103864455993675,
7.74718776
]
] |
[
[
6.70926140804786,
0,
3.873593880000001
],
[
2.2364204693492855,
6.325552317845129,
3.8735938800000005
],
[
0,
0,
7.747187759999999
]
] |
[
37,
37,
47,
42,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.300294
| 0.6979
| 0.06111
| 225
| 225
|
[
"Ag",
"Br",
"Mo",
"Rb"
] |
mp-1186
|
mp-1186
|
ZrS2
|
# generated using pymatgen
data_ZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69091958
_cell_length_b 3.69091958
_cell_length_c 6.61113300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999250
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrS2
_chemical_formula_sum 'Zr1 S2'
_cell_volume 77.99660949
_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 0.00000000 0.00000000 0.00000000 1
S S1 1 0.66666700 0.33333300 0.77960800 1
S S2 1 0.33333300 0.66666700 0.22039200 1
|
# generated using pymatgen
data_ZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69091958
_cell_length_b 3.69091958
_cell_length_c 6.61113300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrS2
_chemical_formula_sum 'Zr1 S2'
_cell_volume 77.99660353
_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 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.66666667 0.33333333 0.77960800 1.0
S S2 1 0.33333333 0.66666667 0.22039200 1.0
|
[
[
0,
0,
0
],
[
9.736315458156188e-16,
2.130953332546883,
1.457040824136
],
[
1.8454599992058591,
1.0654766662734412,
5.154092175864
]
] |
[
[
3.6909199984117165,
0,
1.04555254095542e-15
],
[
-1.845459999205857,
3.196429998820324,
2.2600364247786467e-16
],
[
0,
0,
6.611133
]
] |
[
40,
16,
16
] |
[
1,
1,
1
] | -1.848939
| 1.0418
| 0
| 164
| 164
|
[
"Zr",
"S"
] |
mp-567483
|
mp-567483
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33139020
_cell_length_b 4.33139020
_cell_length_c 44.48475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000299
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 722.76386267
_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
Cd Cd0 1 0.00000000 0.00000000 0.33333200 1
Cd Cd1 1 0.33333300 0.66666700 0.16666900 1
Cd Cd2 1 0.66666700 0.33333300 0.83333100 1
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.00000000 0.66666800 1
I I6 1 0.33333300 0.66666700 0.87218300 1
I I7 1 0.66666700 0.33333300 0.96120900 1
I I8 1 0.66666700 0.33333300 0.46120700 1
I I9 1 0.00000000 0.00000000 0.20547900 1
I I10 1 0.33333300 0.66666700 0.37215800 1
I I11 1 0.33333300 0.66666700 0.53879300 1
I I12 1 0.66666700 0.33333300 0.12781700 1
I I13 1 0.33333300 0.66666700 0.70550800 1
I I14 1 0.00000000 0.00000000 0.79452100 1
I I15 1 0.66666700 0.33333300 0.62784200 1
I I16 1 0.66666700 0.33333300 0.29449200 1
I I17 1 0.33333300 0.66666700 0.03879100 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33139020
_cell_length_b 4.33139020
_cell_length_c 44.48475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 722.76388581
_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
Cd Cd0 1 0.00000000 0.00000000 0.33333333 1.0
Cd Cd1 1 0.33333333 0.66666667 0.16666900 1.0
Cd Cd2 1 0.66666667 0.33333333 0.83333100 1.0
Cd Cd3 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.66666667 1.0
I I6 1 0.33333333 0.66666667 0.87218300 1.0
I I7 1 0.66666667 0.33333333 0.96120900 1.0
I I8 1 0.66666667 0.33333333 0.46120700 1.0
I I9 1 0.00000000 0.00000000 0.20547900 1.0
I I10 1 0.33333333 0.66666667 0.37215800 1.0
I I11 1 0.33333333 0.66666667 0.53879300 1.0
I I12 1 0.66666667 0.33333333 0.12781700 1.0
I I13 1 0.33333333 0.66666667 0.70550800 1.0
I I14 1 0.00000000 0.00000000 0.79452100 1.0
I I15 1 0.66666667 0.33333333 0.62784200 1.0
I I16 1 0.66666667 0.33333333 0.29449200 1.0
I I17 1 0.33333333 0.66666667 0.03879100 1.0
|
[
[
0,
0,
29.656502666666672
],
[
2.1656950021239343,
1.2503646678039104,
37.070524535574
],
[
4.502211567308395e-16,
2.5007293356078213,
7.414229464426004
],
[
0,
0,
22.242377
],
[
0,
0,
0
],
[
0,
0,
14.828251333333336
],
[
2.1656950021239343,
1.2503646678039104,
5.685907802018004
],
[
4.502211567308395e-16,
2.5007293356078213,
1.7256080924140016
],
[
4.502211567308395e-16,
2.5007293356078213,
23.968074061922007
],
[
0,
0,
35.344071232834004
],
[
2.1656950021239343,
1.2503646678039104,
27.929396920868005
],
[
2.1656950021239343,
1.2503646678039104,
20.516679938078003
],
[
4.502211567308395e-16,
2.5007293356078213,
38.798846197982
],
[
2.1656950021239343,
1.2503646678039104,
13.100404174968
],
[
0,
0,
9.140682767165998
],
[
4.502211567308395e-16,
2.5007293356078213,
16.555357079132
],
[
4.502211567308395e-16,
2.5007293356078213,
31.384349825032004
],
[
2.1656950021239343,
1.2503646678039104,
42.759145907586
]
] |
[
[
4.331390004247868,
0,
1.226982927497497e-15
],
[
-2.1656950021239334,
3.7510940034117324,
2.6522115721441074e-16
],
[
0,
0,
44.484754
]
] |
[
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.8382
| 2.0518
| 0.000908
| 164
| 164
|
[
"Cd",
"I"
] |
mp-20175
|
mp-20175
|
Sc2InC
|
# generated using pymatgen
data_Sc2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35253210
_cell_length_b 3.35253210
_cell_length_c 15.39104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000207
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2InC
_chemical_formula_sum 'Sc4 In2 C2'
_cell_volume 149.81128766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.07969700 1
Sc Sc1 1 0.33333300 0.66666700 0.42030300 1
Sc Sc2 1 0.66666700 0.33333300 0.57969700 1
Sc Sc3 1 0.66666700 0.33333300 0.92030300 1
In In4 1 0.33333300 0.66666700 0.75000000 1
In In5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sc2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35253210
_cell_length_b 3.35253210
_cell_length_c 15.39104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2InC
_chemical_formula_sum 'Sc4 In2 C2'
_cell_volume 149.81129036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.07969700 1.0
Sc Sc1 1 0.33333333 0.66666667 0.42030300 1.0
Sc Sc2 1 0.66666667 0.33333333 0.57969700 1.0
Sc Sc3 1 0.66666667 0.33333333 0.92030300 1.0
In In4 1 0.33333333 0.66666667 0.75000000 1.0
In In5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.676265997552923,
0.9677926652943751,
14.164422125726
],
[
1.676265997552923,
0.9677926652943751,
8.922140874274001
],
[
3.200206027914286e-16,
1.935585330588751,
6.468901125725998
],
[
3.200206027914286e-16,
1.935585330588751,
1.2266198742740009
],
[
1.676265997552923,
0.9677926652943751,
3.847760500000001
],
[
3.200206027914286e-16,
1.935585330588751,
11.5432815
],
[
0,
0,
0
],
[
0,
0,
7.695521
]
] |
[
[
3.3525319951058448,
0,
9.496950211940774e-16
],
[
-1.676265997552922,
2.903377995883126,
2.052833852651877e-16
],
[
0,
0,
15.391042
]
] |
[
21,
21,
21,
21,
49,
49,
6,
6
] |
[
1,
1,
1
] | -0.545691
| 0
| 0.014181
| 194
| 194
|
[
"Sc",
"In",
"C"
] |
mp-980054
|
mp-980054
|
YbPbAu2
|
# generated using pymatgen
data_YbPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06710032
_cell_length_b 5.06710032
_cell_length_c 5.06710032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPbAu2
_chemical_formula_sum 'Yb1 Pb1 Au2'
_cell_volume 91.99484906
_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
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16596199
_cell_length_b 7.16596199
_cell_length_c 7.16596199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPbAu2
_chemical_formula_sum 'Yb4 Pb4 Au8'
_cell_volume 367.97939539
_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
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.925491733762838,
2.0686350432488934,
5.067100319999999
],
[
1.462745866881421,
1.0343175216244462,
2.5335501600000008
],
[
4.388237600644257,
3.1029525648733403,
7.600650479999999
]
] |
[
[
4.388237600644258,
0,
2.5335501599999994
],
[
1.4627458668814186,
4.137270086497787,
2.533550159999999
],
[
0,
0,
5.06710032
]
] |
[
70,
82,
79,
79
] |
[
1,
1,
1
] | -0.608761
| 0
| 0
| 225
| 225
|
[
"Yb",
"Pb",
"Au"
] |
mp-20819
|
mp-20819
|
ErGePd2
|
# generated using pymatgen
data_ErGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60410000
_cell_length_b 7.15365600
_cell_length_c 7.32839000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGePd2
_chemical_formula_sum 'Er4 Ge4 Pd8'
_cell_volume 293.79371573
_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 0.64428300 0.25000000 0.97513900 1
Er Er1 1 0.85571700 0.25000000 0.47513900 1
Er Er2 1 0.35571700 0.75000000 0.02486100 1
Er Er3 1 0.14428300 0.75000000 0.52486100 1
Ge Ge4 1 0.35887400 0.25000000 0.62160100 1
Ge Ge5 1 0.85887400 0.75000000 0.87839900 1
Ge Ge6 1 0.64112600 0.75000000 0.37839900 1
Ge Ge7 1 0.14112600 0.25000000 0.12160100 1
Pd Pd8 1 0.41201900 0.05127500 0.31717600 1
Pd Pd9 1 0.08798100 0.05127500 0.81717600 1
Pd Pd10 1 0.41201900 0.44872500 0.31717600 1
Pd Pd11 1 0.91201900 0.55127500 0.18282400 1
Pd Pd12 1 0.58798100 0.55127500 0.68282400 1
Pd Pd13 1 0.08798100 0.44872500 0.81717600 1
Pd Pd14 1 0.58798100 0.94872500 0.68282400 1
Pd Pd15 1 0.91201900 0.94872500 0.18282400 1
|
# generated using pymatgen
data_ErGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60410000
_cell_length_b 7.15365600
_cell_length_c 7.32839000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGePd2
_chemical_formula_sum 'Er4 Ge4 Pd8'
_cell_volume 293.79371573
_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 0.64428300 0.25000000 0.02486100 1.0
Er Er1 1 0.85571700 0.25000000 0.52486100 1.0
Er Er2 1 0.35571700 0.75000000 0.97513900 1.0
Er Er3 1 0.14428300 0.75000000 0.47513900 1.0
Ge Ge4 1 0.35887400 0.25000000 0.37839900 1.0
Ge Ge5 1 0.85887400 0.75000000 0.12160100 1.0
Ge Ge6 1 0.64112600 0.75000000 0.62160100 1.0
Ge Ge7 1 0.14112600 0.25000000 0.87839900 1.0
Pd Pd8 1 0.41201900 0.05127500 0.68282400 1.0
Pd Pd9 1 0.08798100 0.05127500 0.18282400 1.0
Pd Pd10 1 0.41201900 0.44872500 0.68282400 1.0
Pd Pd11 1 0.91201900 0.55127500 0.81717600 1.0
Pd Pd12 1 0.58798100 0.55127500 0.31717600 1.0
Pd Pd13 1 0.08798100 0.44872500 0.18282400 1.0
Pd Pd14 1 0.58798100 0.94872500 0.31717600 1.0
Pd Pd15 1 0.91201900 0.94872500 0.81717600 1.0
|
[
[
3.6106263603000004,
1.788414,
7.14619889621
],
[
4.7955236397,
1.788414,
3.48200389621
],
[
1.9934736396999997,
5.365242,
0.18219110379000045
],
[
0.8085763602999996,
5.365242,
3.8463861037900005
],
[
2.0111657834,
1.788414,
4.55533455239
],
[
4.8132157834000004,
5.365242,
6.43725044761
],
[
3.5929342165999993,
5.365242,
2.7730554476100004
],
[
0.7908842165999999,
1.788414,
0.8911395523900001
],
[
2.3089956779,
0.3668037114,
2.3243894266400003
],
[
0.4930543221,
0.3668037114,
5.98858442664
],
[
2.3089956779,
3.2100242885999997,
2.3243894266400003
],
[
5.1110456779,
3.9436317113999997,
1.3398055733600005
],
[
3.2951043220999994,
3.9436317113999997,
5.00400057336
],
[
0.4930543220999998,
3.2100242885999997,
5.98858442664
],
[
3.2951043220999994,
6.7868522886000004,
5.00400057336
],
[
5.1110456779,
6.7868522886000004,
1.3398055733600005
]
] |
[
[
5.6041,
0,
3.431521563550841e-16
],
[
-4.380350961300629e-16,
7.153656,
4.380350961300629e-16
],
[
0,
0,
7.32839
]
] |
[
68,
68,
68,
68,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.915272
| 0
| 0
| 62
| 62
|
[
"Er",
"Ge",
"Pd"
] |
mvc-7040
|
mvc-7040
|
Re2O7
|
# generated using pymatgen
data_Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18732559
_cell_length_b 9.18732559
_cell_length_c 6.95144200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.44131557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2O7
_chemical_formula_sum 'Re4 O14'
_cell_volume 418.92072709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.12308300 0.32273400 0.15707600 1
Re Re1 1 0.87691700 0.67726600 0.65707600 1
Re Re2 1 0.67726600 0.87691700 0.65707600 1
Re Re3 1 0.32273400 0.12308300 0.15707600 1
O O4 1 0.44015800 0.07744000 0.29992700 1
O O5 1 0.55984200 0.92256000 0.79992700 1
O O6 1 0.92256000 0.55984200 0.79992700 1
O O7 1 0.07744000 0.44015800 0.29992700 1
O O8 1 0.46215200 0.23807600 0.94765400 1
O O9 1 0.53784800 0.76192400 0.44765400 1
O O10 1 0.76192400 0.53784800 0.44765400 1
O O11 1 0.23807600 0.46215200 0.94765400 1
O O12 1 0.08370400 0.89275600 0.09351900 1
O O13 1 0.91629600 0.10724400 0.59351900 1
O O14 1 0.28804400 0.28804400 0.26718100 1
O O15 1 0.71195600 0.71195600 0.76718100 1
O O16 1 0.89275600 0.08370400 0.09351900 1
O O17 1 0.10724400 0.91629600 0.59351900 1
|
# generated using pymatgen
data_Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11435600
_cell_length_b 16.94148000
_cell_length_c 6.95144200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2O7
_chemical_formula_sum 'Re8 O28'
_cell_volume 837.84145447
_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
Re Re0 1 0.22290850 0.90017450 0.65707600 1.0
Re Re1 1 0.27709150 0.59982550 0.15707600 1.0
Re Re2 1 0.77709150 0.90017450 0.15707600 1.0
Re Re3 1 0.72290850 0.59982550 0.65707600 1.0
Re Re4 1 0.72290850 0.40017450 0.65707600 1.0
Re Re5 1 0.77709150 0.09982550 0.15707600 1.0
Re Re6 1 0.27709150 0.40017450 0.15707600 1.0
Re Re7 1 0.22290850 0.09982550 0.65707600 1.0
O O8 1 0.75879900 0.68135900 0.79992700 1.0
O O9 1 0.74120100 0.81864100 0.29992700 1.0
O O10 1 0.24120100 0.68135900 0.29992700 1.0
O O11 1 0.25879900 0.81864100 0.79992700 1.0
O O12 1 0.85011400 0.61203800 0.44765400 1.0
O O13 1 0.64988600 0.88796200 0.94765400 1.0
O O14 1 0.14988600 0.61203800 0.94765400 1.0
O O15 1 0.35011400 0.88796200 0.44765400 1.0
O O16 1 0.48823000 0.59547400 0.59351900 1.0
O O17 1 0.01177000 0.90452600 0.09351900 1.0
O O18 1 0.28804400 0.00000000 0.76718100 1.0
O O19 1 0.71195600 0.00000000 0.26718100 1.0
O O20 1 0.98823000 0.90452600 0.59351900 1.0
O O21 1 0.51177000 0.59547400 0.09351900 1.0
O O22 1 0.25879900 0.18135900 0.79992700 1.0
O O23 1 0.24120100 0.31864100 0.29992700 1.0
O O24 1 0.74120100 0.18135900 0.29992700 1.0
O O25 1 0.75879900 0.31864100 0.79992700 1.0
O O26 1 0.35011400 0.11203800 0.44765400 1.0
O O27 1 0.14988600 0.38796200 0.94765400 1.0
O O28 1 0.64988600 0.11203800 0.94765400 1.0
O O29 1 0.85011400 0.38796200 0.44765400 1.0
O O30 1 0.98823000 0.09547400 0.59351900 1.0
O O31 1 0.51177000 0.40452600 0.09351900 1.0
O O32 1 0.78804400 0.50000000 0.76718100 1.0
O O33 1 0.21195600 0.50000000 0.26718100 1.0
O O34 1 0.48823000 0.40452600 0.59351900 1.0
O O35 1 0.01177000 0.09547400 0.09351900 1.0
|
[
[
5.859537296408001,
5.752098667908274,
-0.5812608987566308
],
[
2.3838162964080003,
0.8073575496223188,
7.014027459651572
],
[
2.3838162964080007,
2.1169595429085173,
0.9452688876698971
],
[
5.859537296408001,
4.442496674622073,
5.487497673225043
],
[
4.866516855266001,
3.6722590877347616,
4.3127993906741455
],
[
1.390795855266001,
2.88719712979583,
2.119967170220797
],
[
1.3907958552660005,
0.5079642894855679,
5.641604175432482
],
[
4.866516855266001,
6.051491928045023,
0.7911623854624563
],
[
0.3638801829320006,
3.527990407686394,
5.647132356409062
],
[
3.8396011829320007,
3.031465809844198,
0.785634204485879
],
[
3.8396011829320007,
1.5616490984448135,
6.472872025681943
],
[
0.3638801829320008,
4.997807119085778,
-0.04010546478700327
],
[
6.301350095602001,
6.010403494298411,
4.909032723107831
],
[
2.825629095602,
0.5490527232321806,
1.5237338377871104
],
[
5.094148774998001,
4.67004421080821,
7.226200761874479
],
[
1.618427774998001,
1.8894120067223812,
8.393891389020462
],
[
6.301350095602,
0.7034623225928515,
1.4588915182419782
],
[
2.8256290956020007,
5.85599389493774,
4.973875042652964
]
] |
[
[
6.951442,
0,
4.2565305973792376e-16
],
[
1.054841011297318e-15,
6.559456217530591,
-2.7545590291050592
],
[
0,
0,
9.18732559
]
] |
[
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.987826
| 3.4689
| 0.03884
| 36
| 36
|
[
"O",
"Re"
] |
mp-1023503
|
mp-1023503
|
Mg15Ga
|
# generated using pymatgen
data_Mg15Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36112042
_cell_length_b 6.36112042
_cell_length_c 10.23279300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000435
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Ga
_chemical_formula_sum 'Mg15 Ga1'
_cell_volume 358.58493142
_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 0.33333300 0.66666700 0.50000000 1
Mg Mg1 1 0.83269900 0.66539800 0.00000000 1
Mg Mg2 1 0.83356500 0.66712900 0.50000000 1
Mg Mg3 1 0.83269900 0.16730100 0.00000000 1
Mg Mg4 1 0.83356500 0.16643500 0.50000000 1
Mg Mg5 1 0.33460200 0.16730100 0.00000000 1
Mg Mg6 1 0.33287100 0.16643500 0.50000000 1
Mg Mg7 1 0.66485100 0.83242600 0.24756800 1
Mg Mg8 1 0.66485100 0.83242600 0.75243200 1
Mg Mg9 1 0.16757400 0.83242600 0.24756800 1
Mg Mg10 1 0.16757400 0.83242600 0.75243200 1
Mg Mg11 1 0.16757400 0.33514900 0.24756800 1
Mg Mg12 1 0.16757400 0.33514900 0.75243200 1
Mg Mg13 1 0.66666700 0.33333300 0.24997400 1
Mg Mg14 1 0.66666700 0.33333300 0.75002600 1
Ga Ga15 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Mg15Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36112042
_cell_length_b 6.36112042
_cell_length_c 10.23279300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Ga
_chemical_formula_sum 'Mg15 Ga1'
_cell_volume 358.58494731
_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 0.33333333 0.66666667 0.50000000 1.0
Mg Mg1 1 0.83269900 0.66539800 0.00000000 1.0
Mg Mg2 1 0.83356450 0.66712900 0.50000000 1.0
Mg Mg3 1 0.83269900 0.16730100 0.00000000 1.0
Mg Mg4 1 0.83356450 0.16643550 0.50000000 1.0
Mg Mg5 1 0.33460200 0.16730100 0.00000000 1.0
Mg Mg6 1 0.33287100 0.16643550 0.50000000 1.0
Mg Mg7 1 0.66485100 0.83242550 0.24756800 1.0
Mg Mg8 1 0.66485100 0.83242550 0.75243200 1.0
Mg Mg9 1 0.16757450 0.83242550 0.24756800 1.0
Mg Mg10 1 0.16757450 0.83242550 0.75243200 1.0
Mg Mg11 1 0.16757450 0.33514900 0.24756800 1.0
Mg Mg12 1 0.16757450 0.33514900 0.75243200 1.0
Mg Mg13 1 0.66666667 0.33333333 0.24997400 1.0
Mg Mg14 1 0.66666667 0.33333333 0.75002600 1.0
Ga Ga15 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
3.1805600008774437,
1.8362973336629655,
5.1163965000000005
],
[
-1.5842273947570504,
4.587248860331455,
6.258109790192251e-16
],
[
-1.5924873090793288,
4.59201405191231,
5.1163965000000005
],
[
1.3999113239687998e-16,
1.8432862813148871,
4.317990654518204e-16
],
[
4.312496074028368e-16,
1.8337448803691745,
5.1163965
],
[
1.584227394757052,
4.587248860331455,
1.5233611717907848e-15
],
[
1.5924873090793306,
4.59201405191231,
5.116396500000001
],
[
1.5989406653211107,
0.9231525770657146,
7.699480902576
],
[
1.5989406653211107,
0.9231525770657146,
2.5333120974240004
],
[
3.1805600008774433,
3.6625978646414707,
7.699480902576001
],
[
3.1805600008774433,
3.6625978646414707,
2.5333120974240018
],
[
4.762179336433774,
0.9231525770657145,
7.699480902576001
],
[
4.762179336433774,
0.9231525770657145,
2.5333120974240013
],
[
5.617935746559274e-16,
3.672594667325932,
7.674860802618
],
[
5.617935746559274e-16,
3.672594667325932,
2.557932197382001
],
[
3.1805600008774437,
1.8362973336629655,
1.331141189440694e-15
]
] |
[
[
6.361120001754884,
0,
1.801958640127444e-15
],
[
-3.1805600008774406,
5.508892000988898,
3.8950628806719333e-16
],
[
0,
0,
10.232793
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31
] |
[
1,
1,
1
] | -0.010407
| 0
| 0.038603
| 187
| 187
|
[
"Ga",
"Mg"
] |
mp-768906
|
mp-768906
|
YBrO
|
# generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86833900
_cell_length_b 3.86833900
_cell_length_c 8.79343900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBrO
_chemical_formula_sum 'Y2 Br2 O2'
_cell_volume 131.58543114
_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 0.50000000 0.12944700 1
Y Y1 1 0.50000000 0.00000000 0.87055300 1
Br Br2 1 0.00000000 0.50000000 0.67918000 1
Br Br3 1 0.50000000 0.00000000 0.32082000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86833900
_cell_length_b 3.86833900
_cell_length_c 8.79343900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBrO
_chemical_formula_sum 'Y2 Br2 O2'
_cell_volume 131.58543114
_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 0.50000000 0.12944700 1.0
Y Y1 1 0.50000000 0.00000000 0.87055300 1.0
Br Br2 1 0.00000000 0.50000000 0.67918000 1.0
Br Br3 1 0.50000000 0.00000000 0.32082000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.1843372435917183e-16,
1.9341695,
1.1382842982330001
],
[
1.9341695,
0,
7.655154701767
],
[
-1.1843372435917183e-16,
1.9341695,
5.97232790002
],
[
1.9341695,
0,
2.82111109998
],
[
0,
0,
0
],
[
1.9341694999999999,
1.9341695,
2.3686744871834366e-16
]
] |
[
[
3.868339,
0,
2.3686744871834366e-16
],
[
-2.3686744871834366e-16,
3.868339,
2.3686744871834366e-16
],
[
0,
0,
8.793439
]
] |
[
39,
39,
35,
35,
8,
8
] |
[
1,
1,
1
] | -3.314658
| 4.507
| 0.003333
| 129
| 129
|
[
"Br",
"O",
"Y"
] |
mp-5106
|
mp-5106
|
TbCoC2
|
# generated using pymatgen
data_TbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75653011
_cell_length_b 3.75653011
_cell_length_c 3.59979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.15080899
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoC2
_chemical_formula_sum 'Tb1 Co1 C2'
_cell_volume 48.79372627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.99599900 0.00400100 0.00000000 1
Co Co1 1 0.37941200 0.62058800 0.50000000 1
C C2 1 0.53697500 0.15738700 0.50000000 1
C C3 1 0.84261300 0.46302500 0.50000000 1
|
# generated using pymatgen
data_TbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51357200
_cell_length_b 6.00614200
_cell_length_c 3.59979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCoC2
_chemical_formula_sum 'Tb2 Co2 C4'
_cell_volume 97.58745244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.49599900 0.00000000 1.0
Tb Tb1 1 0.00000000 0.99599900 0.00000000 1.0
Co Co2 1 0.50000000 0.87941200 0.50000000 1.0
Co Co3 1 0.00000000 0.37941200 0.50000000 1.0
C C4 1 0.34718100 0.18979400 0.50000000 1.0
C C5 1 0.65281900 0.18979400 0.50000000 1.0
C C6 1 0.84718100 0.68979400 0.50000000 1.0
C C7 1 0.15281900 0.68979400 0.50000000 1.0
|
[
[
-8.839923518291352e-19,
0.014436690684115891,
3.7373194240378638
],
[
1.7998984999999998,
2.2392494372092253,
0.7767947488727865
],
[
1.7998985,
0.5678948854538735,
1.8527026246430491
],
[
1.7998985,
1.6707194961291578,
2.6814672931473416
]
] |
[
[
3.599797,
0,
2.2042399368151224e-16
],
[
-2.2094285224422566e-16,
3.608270603378128,
-1.0449410127532819
],
[
0,
0,
3.75653011
]
] |
[
65,
27,
6,
6
] |
[
1,
1,
1
] | -0.339155
| 0
| 0
| 38
| 38
|
[
"Tb",
"Co",
"C"
] |
mp-1095493
|
mp-1095493
|
CdSe2
|
# generated using pymatgen
data_CdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74691700
_cell_length_b 6.74691700
_cell_length_c 6.74691700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe2
_chemical_formula_sum 'Cd4 Se8'
_cell_volume 307.12565988
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1
Cd Cd2 1 0.00000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.10252200 0.89747800 0.39747800 1
Se Se5 1 0.89747800 0.39747800 0.10252200 1
Se Se6 1 0.39747800 0.10252200 0.89747800 1
Se Se7 1 0.60252200 0.60252200 0.60252200 1
Se Se8 1 0.89747800 0.10252200 0.60252200 1
Se Se9 1 0.10252200 0.60252200 0.89747800 1
Se Se10 1 0.60252200 0.89747800 0.10252200 1
Se Se11 1 0.39747800 0.39747800 0.39747800 1
|
# generated using pymatgen
data_CdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74691700
_cell_length_b 6.74691700
_cell_length_c 6.74691700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe2
_chemical_formula_sum 'Cd4 Se8'
_cell_volume 307.12565988
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.10252200 0.89747800 0.39747800 1.0
Se Se5 1 0.89747800 0.39747800 0.10252200 1.0
Se Se6 1 0.39747800 0.10252200 0.89747800 1.0
Se Se7 1 0.60252200 0.60252200 0.60252200 1.0
Se Se8 1 0.89747800 0.10252200 0.60252200 1.0
Se Se9 1 0.10252200 0.60252200 0.89747800 1.0
Se Se10 1 0.60252200 0.89747800 0.10252200 1.0
Se Se11 1 0.39747800 0.39747800 0.39747800 1.0
|
[
[
3.3734585,
3.3734585,
4.1312951540814313e-16
],
[
3.3734585,
0,
3.3734585
],
[
-2.0656475770407157e-16,
3.3734585,
3.3734585
],
[
0,
0,
0
],
[
0.6917074246739997,
6.055209575326,
2.6817510753260003
],
[
6.055209575326,
2.681751075326,
0.6917074246740005
],
[
2.681751075326,
0.691707424674,
6.055209575326
],
[
4.065165924674,
4.065165924674,
4.065165924674001
],
[
6.055209575326,
0.691707424674,
4.065165924674
],
[
0.6917074246739998,
4.065165924674,
6.055209575326
],
[
4.065165924674,
6.055209575326,
0.6917074246740006
],
[
2.681751075326,
2.681751075326,
2.6817510753260003
]
] |
[
[
6.746917,
0,
4.1312951540814313e-16
],
[
-4.1312951540814313e-16,
6.746917,
4.1312951540814313e-16
],
[
0,
0,
6.746917
]
] |
[
48,
48,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.647659
| 0.9519
| 0
| 205
| 205
|
[
"Cd",
"Se"
] |
mp-1184981
|
mp-1184981
|
Li2NdPb
|
# generated using pymatgen
data_Li2NdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97021680
_cell_length_b 4.97021680
_cell_length_c 4.97021680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdPb
_chemical_formula_sum 'Li2 Nd1 Pb1'
_cell_volume 86.81824449
_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
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2NdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02894801
_cell_length_b 7.02894801
_cell_length_c 7.02894801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdPb
_chemical_formula_sum 'Li8 Nd4 Pb4'
_cell_volume 347.27297894
_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
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.3043340111162,
3.043623767752157,
7.4553252
],
[
1.4347780037053997,
1.0145412559173848,
2.4851084000000006
],
[
2.8695560074107997,
2.029082511834771,
4.9702168
],
[
0,
0,
0
]
] |
[
[
4.3043340111162,
0,
2.4851084000000006
],
[
1.4347780037053999,
4.058165023669543,
2.4851084
],
[
0,
0,
4.970216799999999
]
] |
[
3,
3,
60,
82
] |
[
1,
1,
1
] | -0.347296
| 0
| 0.022079
| 225
| 225
|
[
"Li",
"Nd",
"Pb"
] |
mp-995147
|
mp-995147
|
PbBrCl
|
# generated using pymatgen
data_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70305500
_cell_length_b 4.70305500
_cell_length_c 7.90240700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBrCl
_chemical_formula_sum 'Pb2 Br2 Cl2'
_cell_volume 174.79117781
_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
Pb Pb0 1 0.50000000 0.00000000 0.76693800 1
Pb Pb1 1 0.00000000 0.50000000 0.23306200 1
Br Br2 1 0.00000000 0.50000000 0.63517400 1
Br Br3 1 0.50000000 0.00000000 0.36482600 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70305500
_cell_length_b 4.70305500
_cell_length_c 7.90240700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbBrCl
_chemical_formula_sum 'Pb2 Br2 Cl2'
_cell_volume 174.79117781
_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
Pb Pb0 1 0.50000000 0.00000000 0.76693800 1.0
Pb Pb1 1 0.00000000 0.50000000 0.23306200 1.0
Br Br2 1 0.00000000 0.50000000 0.63517400 1.0
Br Br3 1 0.50000000 0.00000000 0.36482600 1.0
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3515275,
0,
6.060656219766001
],
[
-1.4398953129909888e-16,
2.3515275,
1.841750780234
],
[
-1.4398953129909888e-16,
2.3515275,
5.0194034638180005
],
[
2.3515275,
0,
2.883003536182
],
[
0,
0,
0
],
[
2.3515275,
2.3515275,
2.8797906259819777e-16
]
] |
[
[
4.703055,
0,
2.8797906259819777e-16
],
[
-2.8797906259819777e-16,
4.703055,
2.8797906259819777e-16
],
[
0,
0,
7.902407
]
] |
[
82,
82,
35,
35,
17,
17
] |
[
1,
1,
1
] | -1.369038
| 3.2852
| 0.05268
| 129
| 129
|
[
"Pb",
"Br",
"Cl"
] |
mp-1101870
|
mp-1101870
|
TiFeP
|
# generated using pymatgen
data_TiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61758600
_cell_length_b 6.00228000
_cell_length_c 6.79504600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeP
_chemical_formula_sum 'Ti4 Fe4 P4'
_cell_volume 147.54602587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02045400 0.81722400 1
Ti Ti1 1 0.25000000 0.52045400 0.68277600 1
Ti Ti2 1 0.75000000 0.97954600 0.18277600 1
Ti Ti3 1 0.75000000 0.47954600 0.31722400 1
Fe Fe4 1 0.25000000 0.14899500 0.43750900 1
Fe Fe5 1 0.25000000 0.64899500 0.06249100 1
Fe Fe6 1 0.75000000 0.85100500 0.56249100 1
Fe Fe7 1 0.75000000 0.35100500 0.93750900 1
P P8 1 0.25000000 0.77593100 0.38060400 1
P P9 1 0.25000000 0.27593100 0.11939600 1
P P10 1 0.75000000 0.22406900 0.61939600 1
P P11 1 0.75000000 0.72406900 0.88060400 1
|
# generated using pymatgen
data_TiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61758600
_cell_length_b 6.00228000
_cell_length_c 6.79504600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeP
_chemical_formula_sum 'Ti4 Fe4 P4'
_cell_volume 147.54602587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02045400 0.18277600 1.0
Ti Ti1 1 0.25000000 0.52045400 0.31722400 1.0
Ti Ti2 1 0.75000000 0.97954600 0.81722400 1.0
Ti Ti3 1 0.75000000 0.47954600 0.68277600 1.0
Fe Fe4 1 0.25000000 0.14899500 0.56249100 1.0
Fe Fe5 1 0.25000000 0.64899500 0.93750900 1.0
Fe Fe6 1 0.75000000 0.85100500 0.43750900 1.0
Fe Fe7 1 0.75000000 0.35100500 0.06249100 1.0
P P8 1 0.25000000 0.77593100 0.61939600 1.0
P P9 1 0.25000000 0.27593100 0.88060400 1.0
P P10 1 0.75000000 0.22406900 0.38060400 1.0
P P11 1 0.75000000 0.72406900 0.11939600 1.0
|
[
[
0.9043965,
0.12277063512,
5.553074672304
],
[
0.9043964999999998,
3.1239106351199997,
4.639494327696001
],
[
2.7131895,
5.87950936488,
1.2419713276960005
],
[
2.7131895000000004,
2.8783693648799997,
2.1555516723040005
],
[
0.9043965,
0.8943097085999999,
2.972893780414
],
[
0.9043964999999998,
3.8954497085999997,
0.4246292195860003
],
[
2.7131895,
5.1079702914,
3.8221522195860005
],
[
2.7131895000000004,
2.1068302914,
6.370416780414001
],
[
0.9043964999999997,
4.65735512268,
2.5862216877840005
],
[
0.9043964999999999,
1.65621512268,
0.8113013122160002
],
[
2.7131895000000004,
1.34492487732,
4.208824312216
],
[
2.7131895,
4.34606487732,
5.983744687784001
]
] |
[
[
3.617586,
0,
2.2151325577701385e-16
],
[
-3.6753364947930877e-16,
6.00228,
3.6753364947930877e-16
],
[
0,
0,
6.795046
]
] |
[
22,
22,
22,
22,
26,
26,
26,
26,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.063521
| 0
| 0
| 62
| 62
|
[
"Fe",
"P",
"Ti"
] |
mp-867675
|
mp-867675
|
GaHO2
|
# generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05494000
_cell_length_b 3.82170500
_cell_length_c 13.57149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHO2
_chemical_formula_sum 'Ga4 H4 O8'
_cell_volume 158.44831771
_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
Ga Ga0 1 0.75000000 0.24806900 0.18199100 1
Ga Ga1 1 0.25000000 0.74806900 0.31800900 1
Ga Ga2 1 0.75000000 0.25193100 0.68199100 1
Ga Ga3 1 0.25000000 0.75193100 0.81800900 1
H H4 1 0.25000000 0.50627800 0.06018800 1
H H5 1 0.75000000 0.00627800 0.43981200 1
H H6 1 0.25000000 0.99372200 0.56018800 1
H H7 1 0.75000000 0.49372200 0.93981200 1
O O8 1 0.25000000 0.26828200 0.08682900 1
O O9 1 0.25000000 0.25035400 0.28724300 1
O O10 1 0.75000000 0.75035400 0.21275700 1
O O11 1 0.75000000 0.76828200 0.41317100 1
O O12 1 0.25000000 0.23171800 0.58682900 1
O O13 1 0.25000000 0.24964600 0.78724300 1
O O14 1 0.75000000 0.74964600 0.71275700 1
O O15 1 0.75000000 0.73171800 0.91317100 1
|
# generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05494000
_cell_length_b 3.82170500
_cell_length_c 13.57149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHO2
_chemical_formula_sum 'Ga4 H4 O8'
_cell_volume 158.44831771
_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
Ga Ga0 1 0.75000000 0.24806900 0.18199100 1.0
Ga Ga1 1 0.25000000 0.74806900 0.31800900 1.0
Ga Ga2 1 0.75000000 0.25193100 0.68199100 1.0
Ga Ga3 1 0.25000000 0.75193100 0.81800900 1.0
H H4 1 0.25000000 0.50627800 0.06018800 1.0
H H5 1 0.75000000 0.00627800 0.43981200 1.0
H H6 1 0.25000000 0.99372200 0.56018800 1.0
H H7 1 0.75000000 0.49372200 0.93981200 1.0
O O8 1 0.25000000 0.26828200 0.08682900 1.0
O O9 1 0.25000000 0.25035400 0.28724300 1.0
O O10 1 0.75000000 0.75035400 0.21275700 1.0
O O11 1 0.75000000 0.76828200 0.41317100 1.0
O O12 1 0.25000000 0.23171800 0.58682900 1.0
O O13 1 0.25000000 0.24964600 0.78724300 1.0
O O14 1 0.75000000 0.74964600 0.71275700 1.0
O O15 1 0.75000000 0.73171800 0.91317100 1.0
|
[
[
2.291205,
0.9480465376450001,
2.4698904925180005
],
[
0.7637349999999998,
2.858899037645,
4.315858507482
],
[
2.291205,
0.962805962355,
9.255639492518
],
[
0.7637349999999998,
2.8736584623550003,
11.101607507482
],
[
0.7637349999999999,
1.9348451639900002,
0.8168413216240001
],
[
2.291205,
0.02399266399,
5.968907678376
],
[
0.7637349999999998,
3.79771233601,
7.6025903216240005
],
[
2.291205,
1.88685983601,
12.754656678376
],
[
0.7637349999999999,
1.0252946608100002,
1.1783995998420003
],
[
0.7637349999999999,
0.9567791335700001,
3.8983178000140004
],
[
2.291205,
2.86763163357,
2.8874311999860005
],
[
2.291205,
2.93614716081,
5.607349400158
],
[
0.763735,
0.8855578391900001,
7.964148599842001
],
[
0.7637349999999999,
0.9540733664300001,
10.684066800014001
],
[
2.291205,
2.86492586643,
9.673180199986
],
[
2.291205,
2.79641033919,
12.393098400158
]
] |
[
[
3.05494,
0,
1.8706112462936077e-16
],
[
-2.3401193977677177e-16,
3.821705,
2.3401193977677177e-16
],
[
0,
0,
13.571498
]
] |
[
31,
31,
31,
31,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.834174
| 2.8306
| 0.065027
| 62
| 62
|
[
"Ga",
"H",
"O"
] |
mp-1184914
|
mp-1184914
|
Li2EuIn
|
# generated using pymatgen
data_Li2EuIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06354216
_cell_length_b 5.06354216
_cell_length_c 5.06354216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2EuIn
_chemical_formula_sum 'Li2 Eu1 In1'
_cell_volume 91.80118640
_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
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2EuIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16093000
_cell_length_b 7.16093000
_cell_length_c 7.16093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2EuIn
_chemical_formula_sum 'Li8 Eu4 In4'
_cell_volume 367.20474504
_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
Eu Eu8 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.3851561436935285,
3.1007736457675446,
7.59531324
],
[
1.4617187145645096,
1.0335912152558482,
2.5317710800000004
],
[
2.9234374291290193,
2.0671824305116964,
5.063542160000001
],
[
0,
0,
0
]
] |
[
[
4.3851561436935285,
0,
2.5317710800000004
],
[
1.4617187145645096,
4.134364861023393,
2.5317710800000004
],
[
0,
0,
5.06354216
]
] |
[
3,
3,
63,
49
] |
[
1,
1,
1
] | -0.234854
| 0
| 0.02177
| 225
| 225
|
[
"Eu",
"In",
"Li"
] |
mp-1183472
|
mp-1183472
|
CaAcGa2
|
# generated using pymatgen
data_CaAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40638006
_cell_length_b 5.40638006
_cell_length_c 5.40638006
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAcGa2
_chemical_formula_sum 'Ca1 Ac1 Ga2'
_cell_volume 111.73898432
_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 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1
Ga Ga2 1 0.25000000 0.25000000 0.25000000 1
Ga Ga3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64577600
_cell_length_b 7.64577600
_cell_length_c 7.64577600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAcGa2
_chemical_formula_sum 'Ca4 Ac4 Ga8'
_cell_volume 446.95593802
_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 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga9 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga10 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga11 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga13 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga14 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.121374982982425,
2.2071454170929172,
5.40638006
],
[
4.682062474473637,
3.310718125639376,
8.109570090000002
],
[
1.5606874914912139,
1.103572708546457,
2.7031900300000005
]
] |
[
[
4.682062474473637,
0,
2.7031900300000005
],
[
1.5606874914912126,
4.4142908341858345,
2.7031900300000005
],
[
0,
0,
5.40638006
]
] |
[
20,
89,
31,
31
] |
[
1,
1,
1
] | -0.450229
| 0
| 0
| 225
| 225
|
[
"Ac",
"Ca",
"Ga"
] |
mp-1185183
|
mp-1185183
|
LaCeHg2
|
# generated using pymatgen
data_LaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45631170
_cell_length_b 5.45631170
_cell_length_c 5.45631170
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeHg2
_chemical_formula_sum 'La1 Ce1 Hg2'
_cell_volume 114.86362478
_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 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71639001
_cell_length_b 7.71639001
_cell_length_c 7.71639001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCeHg2
_chemical_formula_sum 'La4 Ce4 Hg8'
_cell_volume 459.45450030
_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 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 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
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1502030287775042,
2.2275299237629747,
5.456311699999999
],
[
4.725304543166256,
3.341294885644462,
8.184467549999999
],
[
1.575101514388752,
1.1137649618814869,
2.7281558499999994
]
] |
[
[
4.725304543166257,
0,
2.7281558499999994
],
[
1.5751015143887515,
4.455059847525949,
2.7281558499999994
],
[
0,
0,
5.4563117
]
] |
[
57,
58,
80,
80
] |
[
1,
1,
1
] | -0.382402
| 0
| 0.010115
| 225
| 225
|
[
"Ce",
"Hg",
"La"
] |
mp-1185603
|
mp-1185603
|
LaSmMg2
|
# generated using pymatgen
data_LaSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53028284
_cell_length_b 5.53028284
_cell_length_c 5.53028284
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000846
_cell_angle_gamma 59.99999154
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmMg2
_chemical_formula_sum 'La1 Sm1 Mg2'
_cell_volume 119.59885804
_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 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaSmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82100100
_cell_length_b 7.82100100
_cell_length_c 7.82100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmMg2
_chemical_formula_sum 'La4 Sm4 Mg8'
_cell_volume 478.39543145
_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 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.192910762703061,
2.2577287076797075,
5.530281779240339
],
[
0,
0,
0
],
[
4.789366144054592,
3.3865930615195614,
8.29542266886051
],
[
1.59645538135153,
1.1288643538398526,
2.7651408896201692
]
] |
[
[
4.789365633696416,
0,
2.765141066413464
],
[
1.5964558917097054,
4.515457415359415,
2.7651403592402866
],
[
0,
0,
5.530282132826929
]
] |
[
57,
62,
12,
12
] |
[
1,
1,
1
] | -0.09631
| 0
| 0.008565
| 225
| 225
|
[
"La",
"Mg",
"Sm"
] |
mp-989402
|
mp-989402
|
Sr6In2NF
|
# generated using pymatgen
data_Sr6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53068439
_cell_length_b 7.53068439
_cell_length_c 7.53068439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6In2NF
_chemical_formula_sum 'Sr6 In2 N1 F1'
_cell_volume 301.98706598
_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 0.24046500 0.75953500 0.75953500 1
Sr Sr1 1 0.24046500 0.75953500 0.24046500 1
Sr Sr2 1 0.75953500 0.24046500 0.75953500 1
Sr Sr3 1 0.75953500 0.75953500 0.24046500 1
Sr Sr4 1 0.24046500 0.24046500 0.75953500 1
Sr Sr5 1 0.75953500 0.24046500 0.24046500 1
In In6 1 0.25000000 0.25000000 0.25000000 1
In In7 1 0.75000000 0.75000000 0.75000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64999600
_cell_length_b 10.64999600
_cell_length_c 10.64999600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6In2NF
_chemical_formula_sum 'Sr24 In8 N4 F4'
_cell_volume 1207.94826335
_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 0.00000000 0.75953500 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.74046500 1.0
Sr Sr2 1 0.00000000 0.50000000 0.25953500 1.0
Sr Sr3 1 0.75953500 0.00000000 0.00000000 1.0
Sr Sr4 1 0.74046500 0.50000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.24046500 0.00000000 1.0
Sr Sr6 1 0.00000000 0.25953500 0.50000000 1.0
Sr Sr7 1 0.00000000 0.00000000 0.24046500 1.0
Sr Sr8 1 0.00000000 0.00000000 0.75953500 1.0
Sr Sr9 1 0.75953500 0.50000000 0.50000000 1.0
Sr Sr10 1 0.74046500 0.00000000 0.50000000 1.0
Sr Sr11 1 0.00000000 0.74046500 0.50000000 1.0
Sr Sr12 1 0.50000000 0.75953500 0.50000000 1.0
Sr Sr13 1 0.50000000 0.50000000 0.24046500 1.0
Sr Sr14 1 0.50000000 0.50000000 0.75953500 1.0
Sr Sr15 1 0.25953500 0.00000000 0.50000000 1.0
Sr Sr16 1 0.24046500 0.50000000 0.50000000 1.0
Sr Sr17 1 0.50000000 0.24046500 0.50000000 1.0
Sr Sr18 1 0.50000000 0.25953500 0.00000000 1.0
Sr Sr19 1 0.50000000 0.00000000 0.74046500 1.0
Sr Sr20 1 0.50000000 0.00000000 0.25953500 1.0
Sr Sr21 1 0.25953500 0.50000000 0.00000000 1.0
Sr Sr22 1 0.24046500 0.00000000 0.00000000 1.0
Sr Sr23 1 0.50000000 0.74046500 0.00000000 1.0
In In24 1 0.75000000 0.25000000 0.75000000 1.0
In In25 1 0.75000000 0.25000000 0.25000000 1.0
In In26 1 0.75000000 0.75000000 0.25000000 1.0
In In27 1 0.75000000 0.75000000 0.75000000 1.0
In In28 1 0.25000000 0.25000000 0.25000000 1.0
In In29 1 0.25000000 0.25000000 0.75000000 1.0
In In30 1 0.25000000 0.75000000 0.75000000 1.0
In In31 1 0.25000000 0.75000000 0.25000000 1.0
N N32 1 0.00000000 0.00000000 0.00000000 1.0
N N33 1 0.00000000 0.50000000 0.50000000 1.0
N N34 1 0.50000000 0.00000000 0.50000000 1.0
N N35 1 0.50000000 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.50000000 0.00000000 1.0
F F37 1 0.00000000 0.00000000 0.50000000 1.0
F F38 1 0.50000000 0.50000000 0.50000000 1.0
F F39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.47626000444647,
1.478565915351656,
9.48516056315865
],
[
3.2194253150507564,
4.670212141129143,
9.48516056315865
],
[
5.47626000444647,
1.4785659153516566,
5.576208216841351
],
[
6.604677349144325,
4.670212141129145,
7.530684390000002
],
[
2.0910079703529014,
1.4785659153516566,
7.530684390000001
],
[
3.219425315050757,
4.670212141129144,
5.5762082168413505
],
[
6.52176398962292,
4.6115835423605995,
11.296026585
],
[
2.173921329874307,
1.5371945141202015,
3.765342195000002
],
[
0,
0,
0
],
[
4.347842659748614,
3.0743890282404003,
7.530684390000001
]
] |
[
[
6.52176398962292,
0,
3.7653421949999992
],
[
2.1739213298743048,
6.148778056480798,
3.7653421950000006
],
[
0,
0,
7.530684389999999
]
] |
[
38,
38,
38,
38,
38,
38,
49,
49,
7,
9
] |
[
1,
1,
1
] | -0.999599
| 0
| 0.024934
| 225
| 225
|
[
"Sr",
"In",
"N",
"F"
] |
mp-30060
|
mp-30060
|
Sn5(BRh3)2
|
# generated using pymatgen
data_Sn5(BRh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67733857
_cell_length_b 6.67733857
_cell_length_c 5.63220400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5(BRh3)2
_chemical_formula_sum 'Sn5 B2 Rh6'
_cell_volume 217.47822452
_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
Sn Sn0 1 0.40410200 0.40410200 0.00000000 1
Sn Sn1 1 0.59589800 0.00000000 0.00000000 1
Sn Sn2 1 0.00000000 0.59589800 0.00000000 1
Sn Sn3 1 0.66666700 0.33333300 0.50000000 1
Sn Sn4 1 0.33333300 0.66666700 0.50000000 1
B B5 1 0.00000000 0.00000000 0.50000000 1
B B6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.25115000 0.00000000 0.74714100 1
Rh Rh8 1 0.74885000 0.74885000 0.25285900 1
Rh Rh9 1 0.00000000 0.25115000 0.25285900 1
Rh Rh10 1 0.25115000 0.00000000 0.25285900 1
Rh Rh11 1 0.74885000 0.74885000 0.74714100 1
Rh Rh12 1 0.00000000 0.25115000 0.74714100 1
|
# generated using pymatgen
data_Sn5(BRh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67733857
_cell_length_b 6.67733857
_cell_length_c 5.63220400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5(BRh3)2
_chemical_formula_sum 'Sn5 B2 Rh6'
_cell_volume 217.47823674
_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
Sn Sn0 1 0.40410200 0.40410200 0.00000000 1.0
Sn Sn1 1 0.59589800 0.00000000 0.00000000 1.0
Sn Sn2 1 0.00000000 0.59589800 0.00000000 1.0
Sn Sn3 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn4 1 0.33333333 0.66666667 0.50000000 1.0
B B5 1 0.00000000 0.00000000 0.50000000 1.0
B B6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.25115000 0.00000000 0.74714100 1.0
Rh Rh8 1 0.74885000 0.74885000 0.25285900 1.0
Rh Rh9 1 0.00000000 0.25115000 0.25285900 1.0
Rh Rh10 1 0.25115000 0.00000000 0.25285900 1.0
Rh Rh11 1 0.74885000 0.74885000 0.74714100 1.0
Rh Rh12 1 0.00000000 0.25115000 0.74714100 1.0
|
[
[
5.632204000000001,
3.4459258822467094,
4.687832562017914
],
[
5.632204000000001,
2.3368186180649357,
1.3491631670668929
],
[
5.632204,
2.779879451336559e-16,
3.9790126991858603
],
[
2.8161020000000008,
1.9275815001038814,
3.338669476090222
],
[
2.816102000000001,
3.855163000207764,
3.821804441304578e-7
],
[
2.816102,
0,
1.7243651501862297e-16
],
[
0,
0,
0
],
[
1.4241534712360007,
4.330408219058376,
2.500162923365989
],
[
4.208050528764001,
1.452336281253269,
5.838831923049177
],
[
4.208050528764,
1.9698652709384388e-16,
1.6770135818555
],
[
4.2080505287640015,
4.330408219058376,
2.500162923365989
],
[
1.4241534712360002,
1.452336281253269,
5.838831923049177
],
[
1.4241534712359991,
1.9698652709384388e-16,
1.6770135818554999
]
] |
[
[
5.632204,
0,
3.4487303003724594e-16
],
[
2.2139634587785127e-15,
5.7827445003116456,
-3.338668711729333
],
[
0,
0,
6.67733857
]
] |
[
50,
50,
50,
50,
50,
5,
5,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.451707
| 0
| 0
| 189
| 189
|
[
"B",
"Rh",
"Sn"
] |
mp-1208634
|
mp-1208634
|
SrLiCrF6
|
# generated using pymatgen
data_SrLiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28723180
_cell_length_b 5.28723180
_cell_length_c 10.51521700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiCrF6
_chemical_formula_sum 'Sr2 Li2 Cr2 F12'
_cell_volume 254.56903974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.33333300 0.66666700 0.75000000 1
Li Li3 1 0.66666700 0.33333300 0.25000000 1
Cr Cr4 1 0.66666700 0.33333300 0.75000000 1
Cr Cr5 1 0.33333300 0.66666700 0.25000000 1
F F6 1 0.64432100 0.01806400 0.64536700 1
F F7 1 0.35567900 0.98193600 0.35463300 1
F F8 1 0.98193600 0.62625700 0.64536700 1
F F9 1 0.64432100 0.62625700 0.85463300 1
F F10 1 0.01806400 0.37374300 0.35463300 1
F F11 1 0.35567900 0.37374300 0.14536700 1
F F12 1 0.37374300 0.35567900 0.64536700 1
F F13 1 0.98193600 0.35567900 0.85463300 1
F F14 1 0.62625700 0.64432100 0.35463300 1
F F15 1 0.01806400 0.64432100 0.14536700 1
F F16 1 0.37374300 0.01806400 0.85463300 1
F F17 1 0.62625700 0.98193600 0.14536700 1
|
# generated using pymatgen
data_SrLiCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28723180
_cell_length_b 5.28723180
_cell_length_c 10.51521700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiCrF6
_chemical_formula_sum 'Sr2 Li2 Cr2 F12'
_cell_volume 254.56903314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.33333333 0.66666667 0.75000000 1.0
Li Li3 1 0.66666667 0.33333333 0.25000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.75000000 1.0
Cr Cr5 1 0.33333333 0.66666667 0.25000000 1.0
F F6 1 0.64432100 0.01806400 0.64536700 1.0
F F7 1 0.35567900 0.98193600 0.35463300 1.0
F F8 1 0.98193600 0.62625700 0.64536700 1.0
F F9 1 0.64432100 0.62625700 0.85463300 1.0
F F10 1 0.01806400 0.37374300 0.35463300 1.0
F F11 1 0.35567900 0.37374300 0.14536700 1.0
F F12 1 0.37374300 0.35567900 0.64536700 1.0
F F13 1 0.98193600 0.35567900 0.85463300 1.0
F F14 1 0.62625700 0.64432100 0.35463300 1.0
F F15 1 0.01806400 0.64432100 0.14536700 1.0
F F16 1 0.37374300 0.01806400 0.85463300 1.0
F F17 1 0.62625700 0.98193600 0.14536700 1.0
|
[
[
0,
0,
5.2576085
],
[
0,
0,
0
],
[
2.6436159986968524,
1.526292332504756,
2.628804250000002
],
[
-4.917263632347534e-16,
3.0525846650095123,
7.886412750000001
],
[
-4.917263632347534e-16,
3.0525846650095123,
2.6288042500000017
],
[
2.6436159986968524,
1.526292332504756,
7.886412750000001
],
[
0.8925244154000377,
1.7113232256819746,
3.7290429503610003
],
[
1.7510915832968135,
2.867553771832293,
6.786174049639001
],
[
-1.6078287450954356,
2.9502666059153904,
3.729042950361
],
[
-0.7153043296953978,
4.496164163431169,
1.5285655496390012
],
[
4.2514447437922875,
1.6286103915988772,
6.786174049639001
],
[
3.3589203283922493,
0.08271283408309761,
8.986651450361
],
[
0.7153043296953964,
4.49616416343117,
3.7290429503610008
],
[
-0.8925244154000389,
1.7113232256819746,
1.5285655496390003
],
[
1.9283116690014552,
0.08271283408309804,
6.786174049639
],
[
3.53614041409689,
2.867553771832293,
8.986651450361002
],
[
1.6078287450954347,
2.950266605915391,
1.5285655496390014
],
[
1.035787253601417,
1.6286103915988777,
8.986651450361
]
] |
[
[
5.287231997393706,
0,
1.497750927106153e-15
],
[
-2.6436159986968537,
4.578876997514268,
3.237495750110049e-16
],
[
0,
0,
10.515217
]
] |
[
38,
38,
3,
3,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.512541
| 4.3642
| 0
| 163
| 163
|
[
"Cr",
"F",
"Li",
"Sr"
] |
mp-1187684
|
mp-1187684
|
YbEuAg2
|
# generated using pymatgen
data_YbEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28218806
_cell_length_b 5.28218806
_cell_length_c 5.28218806
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuAg2
_chemical_formula_sum 'Yb1 Eu1 Ag2'
_cell_volume 104.21412366
_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
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47014199
_cell_length_b 7.47014199
_cell_length_c 7.47014199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuAg2
_chemical_formula_sum 'Yb4 Eu4 Ag8'
_cell_volume 416.85649354
_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
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0496726983512277,
2.1564442454036286,
5.282188059999999
],
[
4.574509047526841,
3.2346663681054437,
7.92328209
],
[
1.5248363491756134,
1.0782221227018143,
2.64109403
]
] |
[
[
4.574509047526841,
0,
2.6410940299999996
],
[
1.524836349175613,
4.312888490807259,
2.6410940299999996
],
[
0,
0,
5.28218806
]
] |
[
70,
63,
47,
47
] |
[
1,
1,
1
] | -0.350762
| 0
| 0.009118
| 225
| 225
|
[
"Ag",
"Eu",
"Yb"
] |
mp-1189104
|
mp-1189104
|
Eu3(GaP2)2
|
# generated using pymatgen
data_Eu3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21003916
_cell_length_b 8.21003916
_cell_length_c 6.56583128
_cell_angle_alpha 89.41304752
_cell_angle_beta 89.41304752
_cell_angle_gamma 76.05965270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(GaP2)2
_chemical_formula_sum 'Eu6 Ga4 P8'
_cell_volume 429.49691586
_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 0.74885500 0.49478500 0.03515200 1
Eu Eu1 1 0.50521500 0.25114500 0.46484800 1
Eu Eu2 1 0.25114500 0.50521500 0.96484800 1
Eu Eu3 1 0.49478500 0.74885500 0.53515200 1
Eu Eu4 1 0.10040800 0.89959200 0.25000000 1
Eu Eu5 1 0.89959200 0.10040800 0.75000000 1
Ga Ga6 1 0.08169400 0.32519700 0.41549200 1
Ga Ga7 1 0.67480300 0.91830600 0.08450800 1
Ga Ga8 1 0.91830600 0.67480300 0.58450800 1
Ga Ga9 1 0.32519700 0.08169400 0.91549200 1
P P10 1 0.21152600 0.55931700 0.47490400 1
P P11 1 0.44068300 0.78847400 0.02509600 1
P P12 1 0.78847400 0.44068300 0.52509600 1
P P13 1 0.55931700 0.21152600 0.97490400 1
P P14 1 0.06898500 0.24194200 0.06739000 1
P P15 1 0.75805800 0.93101500 0.43261000 1
P P16 1 0.93101500 0.75805800 0.93261000 1
P P17 1 0.24194200 0.06898500 0.56739000 1
|
# generated using pymatgen
data_Eu3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93393401
_cell_length_b 10.11594401
_cell_length_c 6.56583128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.74516453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(GaP2)2
_chemical_formula_sum 'Eu12 Ga8 P16'
_cell_volume 858.99383260
_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 0.37818000 0.87296500 0.03515200 1.0
Eu Eu1 1 0.62182000 0.87296500 0.46484800 1.0
Eu Eu2 1 0.62182000 0.12703500 0.96484800 1.0
Eu Eu3 1 0.37818000 0.12703500 0.53515200 1.0
Eu Eu4 1 0.50000000 0.39959200 0.25000000 1.0
Eu Eu5 1 0.50000000 0.60040800 0.75000000 1.0
Eu Eu6 1 0.87818000 0.37296500 0.03515200 1.0
Eu Eu7 1 0.12182000 0.37296500 0.46484800 1.0
Eu Eu8 1 0.12182000 0.62703500 0.96484800 1.0
Eu Eu9 1 0.87818000 0.62703500 0.53515200 1.0
Eu Eu10 1 0.00000000 0.89959200 0.25000000 1.0
Eu Eu11 1 0.00000000 0.10040800 0.75000000 1.0
Ga Ga12 1 0.79655450 0.12175150 0.41549200 1.0
Ga Ga13 1 0.20344550 0.12175150 0.08450800 1.0
Ga Ga14 1 0.20344550 0.87824850 0.58450800 1.0
Ga Ga15 1 0.79655450 0.87824850 0.91549200 1.0
Ga Ga16 1 0.29655450 0.62175150 0.41549200 1.0
Ga Ga17 1 0.70344550 0.62175150 0.08450800 1.0
Ga Ga18 1 0.70344550 0.37824850 0.58450800 1.0
Ga Ga19 1 0.29655450 0.37824850 0.91549200 1.0
P P20 1 0.61457850 0.17389550 0.47490400 1.0
P P21 1 0.38542150 0.17389550 0.02509600 1.0
P P22 1 0.38542150 0.82610450 0.52509600 1.0
P P23 1 0.61457850 0.82610450 0.97490400 1.0
P P24 1 0.84453650 0.08647850 0.06739000 1.0
P P25 1 0.15546350 0.08647850 0.43261000 1.0
P P26 1 0.15546350 0.91352150 0.93261000 1.0
P P27 1 0.84453650 0.91352150 0.56739000 1.0
P P28 1 0.11457850 0.67389550 0.47490400 1.0
P P29 1 0.88542150 0.67389550 0.02509600 1.0
P P30 1 0.88542150 0.32610450 0.52509600 1.0
P P31 1 0.11457850 0.32610450 0.97490400 1.0
P P32 1 0.34453650 0.58647850 0.06739000 1.0
P P33 1 0.65546350 0.58647850 0.43261000 1.0
P P34 1 0.65546350 0.41352150 0.93261000 1.0
P P35 1 0.34453650 0.41352150 0.56739000 1.0
|
[
[
6.366952681457416,
4.025539830334054,
3.1260681566737265
],
[
3.561344701940731,
5.966856941390908,
5.579354297481783
],
[
0.26237999129777095,
3.9424338646949018,
7.129125165075988
],
[
3.0679879708144573,
2.001116753638047,
4.675839024267932
],
[
4.930525709322979,
0.8000483027704686,
7.634727505279856
],
[
1.6988069634322074,
7.167925392258487,
2.6204658164698587
],
[
3.8806629487298285,
5.376812553326625,
8.913331065095955
],
[
6.015866431489939,
0.6509356430416967,
2.8930389014238145
],
[
2.748669724025358,
2.591161141702331,
1.3418622566537577
],
[
0.6134662412652475,
7.317038051987259,
7.362154420325899
],
[
3.475646643958668,
3.511350551846445,
7.380344779289241
],
[
6.414224373537506,
1.6854336038146955,
5.075963214755022
],
[
3.1536860287965185,
4.456623143182511,
2.874848542460473
],
[
0.21510829921768104,
6.28254009121426,
5.1792301069946935
],
[
6.171437511883436,
6.04018620330626,
9.205755600163766
],
[
3.729595942215385,
0.5496706653515722,
2.1609614044644845
],
[
0.4578951608717504,
1.9277874917226954,
1.0494377215859474
],
[
2.899736730539803,
7.418303029677383,
8.094231917285228
]
] |
[
[
6.565486758329808,
0,
0.0672608624862548
],
[
0.06384591442537883,
7.967973695028955,
1.9778932992634601
],
[
0,
0,
8.21003916
]
] |
[
63,
63,
63,
63,
63,
63,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.887009
| 0.0402
| 0
| 15
| 15
|
[
"Eu",
"Ga",
"P"
] |
mp-1213092
|
mp-1213092
|
CuSnPd2
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98070300
_cell_length_b 7.98070300
_cell_length_c 3.97443700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu4 Sn4 Pd8'
_cell_volume 253.13833261
_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
Cu Cu0 1 0.00000000 0.24454500 0.50000000 1
Cu Cu1 1 0.00000000 0.75545500 0.50000000 1
Cu Cu2 1 0.24454500 0.00000000 0.50000000 1
Cu Cu3 1 0.75545500 0.00000000 0.50000000 1
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.23966000 0.23966000 0.00000000 1
Pd Pd9 1 0.76034000 0.76034000 0.00000000 1
Pd Pd10 1 0.23966000 0.76034000 0.00000000 1
Pd Pd11 1 0.76034000 0.23966000 0.00000000 1
Pd Pd12 1 0.50000000 0.24113500 0.50000000 1
Pd Pd13 1 0.50000000 0.75886500 0.50000000 1
Pd Pd14 1 0.24113500 0.50000000 0.50000000 1
Pd Pd15 1 0.75886500 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98070300
_cell_length_b 7.98070300
_cell_length_c 3.97443700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu4 Sn4 Pd8'
_cell_volume 253.13833261
_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
Cu Cu0 1 0.24454500 0.00000000 0.50000000 1.0
Cu Cu1 1 0.75545500 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.24454500 0.50000000 1.0
Cu Cu3 1 0.00000000 0.75545500 0.50000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.23966000 0.23966000 0.00000000 1.0
Pd Pd9 1 0.76034000 0.76034000 0.00000000 1.0
Pd Pd10 1 0.76034000 0.23966000 0.00000000 1.0
Pd Pd11 1 0.23966000 0.76034000 0.00000000 1.0
Pd Pd12 1 0.24113500 0.50000000 0.50000000 1.0
Pd Pd13 1 0.75886500 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.24113500 0.50000000 1.0
Pd Pd15 1 0.50000000 0.75886500 0.50000000 1.0
|
[
[
1.9872184999999996,
7.980703,
1.9516410151350008
],
[
1.9872184999999996,
7.980703,
6.029061984865001
],
[
1.9872184999999998,
1.951641015135,
2.4118558487505867e-16
],
[
1.9872184999999996,
6.029061984865,
4.908556118428657e-16
],
[
-2.4433855959739197e-16,
3.9903515,
2.4433855959739197e-16
],
[
-4.886771191947839e-16,
7.980703,
3.9903515000000005
],
[
0,
0,
0
],
[
-2.4433855959739192e-16,
3.9903515,
3.9903515000000005
],
[
-1.171163583862219e-16,
1.9126552809800004,
1.9126552809800004
],
[
-3.7156076080856195e-16,
6.06804771902,
6.068047719020001
],
[
-1.171163583862219e-16,
1.9126552809800004,
6.06804771902
],
[
-3.71560760808562e-16,
6.06804771902,
1.9126552809800008
],
[
1.9872184999999998,
3.9903515,
1.9244268179050004
],
[
1.9872184999999998,
3.9903515,
6.056276182095001
],
[
1.9872184999999998,
1.924426817905,
3.9903515000000005
],
[
1.9872184999999996,
6.056276182095,
3.9903515000000005
]
] |
[
[
3.974437,
0,
2.4336407752314048e-16
],
[
-4.886771191947839e-16,
7.980703,
4.886771191947839e-16
],
[
0,
0,
7.980703
]
] |
[
29,
29,
29,
29,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.350154
| 0
| 0.055351
| 123
| 123
|
[
"Cu",
"Pd",
"Sn"
] |
mp-1207158
|
mp-1207158
|
Sm2Ge6Pd
|
# generated using pymatgen
data_Sm2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10248200
_cell_length_b 4.15566200
_cell_length_c 11.31864556
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.44122087
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge6Pd
_chemical_formula_sum 'Sm2 Ge6 Pd1'
_cell_volume 189.77099019
_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 0.77860900 0.50000000 0.55721700 1
Sm Sm1 1 0.11638200 0.50000000 0.23276400 1
Ge Ge2 1 0.49473300 0.50000000 0.98946600 1
Ge Ge3 1 0.38242300 0.50000000 0.76484600 1
Ge Ge4 1 0.99343400 0.00000000 0.98686700 1
Ge Ge5 1 0.88071800 0.00000000 0.76143600 1
Ge Ge6 1 0.66719900 0.00000000 0.33439900 1
Ge Ge7 1 0.23618200 0.00000000 0.47236300 1
Pd Pd8 1 0.55732100 0.00000000 0.11464100 1
|
# generated using pymatgen
data_Sm2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10248200
_cell_length_b 22.26244799
_cell_length_c 4.15566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ge6Pd
_chemical_formula_sum 'Sm4 Ge12 Pd2'
_cell_volume 379.54198030
_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 0.50000000 0.27860800 0.50000000 1.0
Sm Sm1 1 0.00000000 0.11638150 0.50000000 1.0
Sm Sm2 1 0.00000000 0.77860800 0.50000000 1.0
Sm Sm3 1 0.50000000 0.61638150 0.50000000 1.0
Ge Ge4 1 0.00000000 0.49473250 0.50000000 1.0
Ge Ge5 1 0.00000000 0.38242250 0.50000000 1.0
Ge Ge6 1 0.50000000 0.49343300 0.00000000 1.0
Ge Ge7 1 0.50000000 0.38071750 0.00000000 1.0
Ge Ge8 1 0.50000000 0.16719900 0.00000000 1.0
Ge Ge9 1 0.00000000 0.23618100 0.00000000 1.0
Ge Ge10 1 0.50000000 0.99473250 0.50000000 1.0
Ge Ge11 1 0.50000000 0.88242250 0.50000000 1.0
Ge Ge12 1 0.00000000 0.99343300 0.00000000 1.0
Ge Ge13 1 0.00000000 0.88071750 0.00000000 1.0
Ge Ge14 1 0.00000000 0.66719900 0.00000000 1.0
Ge Ge15 1 0.50000000 0.73618100 0.00000000 1.0
Pd Pd16 1 0.50000000 0.05732000 0.00000000 1.0
Pd Pd17 1 0.00000000 0.55732000 0.00000000 1.0
|
[
[
3.1413372603259977,
2.077831,
5.728062007635424
],
[
0.4695490458384891,
2.077831,
2.548045601095227
],
[
1.9960252280834945,
2.077831,
10.831591177043228
],
[
1.5429048715152904,
2.077831,
8.372697177464213
],
[
4.008059552194615,
0,
10.431400120533315
],
[
3.5533011681598747,
0,
7.9636285520223575
],
[
2.6918479991269626,
0,
3.2888950759380475
],
[
0.9528881849790007,
0,
5.170912932165328
],
[
2.2485396691563353,
0,
0.8832241892858467
]
] |
[
[
4.034550410187909,
0,
-0.7434793527574118
],
[
-2.5446090833191445e-16,
4.155662,
2.5446090833191445e-16
],
[
0,
0,
11.31864556
]
] |
[
62,
62,
32,
32,
32,
32,
32,
32,
46
] |
[
1,
1,
1
] | -0.531029
| 0
| 0.041737
| 38
| 38
|
[
"Ge",
"Pd",
"Sm"
] |
mp-984768
|
mp-984768
|
DyHoIr2
|
# generated using pymatgen
data_DyHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84071443
_cell_length_b 4.84071443
_cell_length_c 4.84071443
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoIr2
_chemical_formula_sum 'Dy1 Ho1 Ir2'
_cell_volume 80.20720658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyHoIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84580400
_cell_length_b 6.84580400
_cell_length_c 6.84580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoIr2
_chemical_formula_sum 'Dy4 Ho4 Ir8'
_cell_volume 320.82882609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.794787779230606,
1.976213390671254,
4.840714430000001
],
[
0,
0,
0
],
[
4.192181668845909,
2.96432008600688,
7.261071645000001
],
[
1.397393889615303,
0.988106695335627,
2.420357215000001
]
] |
[
[
4.192181668845909,
0,
2.4203572150000006
],
[
1.397393889615303,
3.9524267813425062,
2.4203572150000006
],
[
0,
0,
4.84071443
]
] |
[
66,
67,
77,
77
] |
[
1,
1,
1
] | -0.851514
| 0
| 0.001808
| 225
| 225
|
[
"Dy",
"Ho",
"Ir"
] |
mp-555403
|
mp-555403
|
K3WF6
|
# generated using pymatgen
data_K3WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52965029
_cell_length_b 6.52965029
_cell_length_c 6.52965029
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3WF6
_chemical_formula_sum 'K3 W1 F6'
_cell_volume 196.85877096
_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22855400 0.77144600 0.22855400 1
F F5 1 0.77144600 0.77144600 0.22855400 1
F F6 1 0.22855400 0.22855400 0.77144600 1
F F7 1 0.22855400 0.77144600 0.77144600 1
F F8 1 0.77144600 0.22855400 0.77144600 1
F F9 1 0.77144600 0.22855400 0.22855400 1
|
# generated using pymatgen
data_K3WF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23432000
_cell_length_b 9.23432000
_cell_length_c 9.23432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3WF6
_chemical_formula_sum 'K12 W4 F24'
_cell_volume 787.43508323
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 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
F F16 1 0.00000000 0.50000000 0.72855400 1.0
F F17 1 0.77144600 0.00000000 0.00000000 1.0
F F18 1 0.72855400 0.50000000 0.00000000 1.0
F F19 1 0.00000000 0.77144600 0.00000000 1.0
F F20 1 0.00000000 0.50000000 0.27144600 1.0
F F21 1 0.00000000 0.22855400 0.00000000 1.0
F F22 1 0.00000000 0.00000000 0.22855400 1.0
F F23 1 0.77144600 0.50000000 0.50000000 1.0
F F24 1 0.72855400 0.00000000 0.50000000 1.0
F F25 1 0.00000000 0.27144600 0.50000000 1.0
F F26 1 0.00000000 0.00000000 0.77144600 1.0
F F27 1 0.00000000 0.72855400 0.50000000 1.0
F F28 1 0.50000000 0.50000000 0.22855400 1.0
F F29 1 0.27144600 0.00000000 0.50000000 1.0
F F30 1 0.22855400 0.50000000 0.50000000 1.0
F F31 1 0.50000000 0.77144600 0.50000000 1.0
F F32 1 0.50000000 0.50000000 0.77144600 1.0
F F33 1 0.50000000 0.22855400 0.50000000 1.0
F F34 1 0.50000000 0.00000000 0.72855400 1.0
F F35 1 0.27144600 0.50000000 0.00000000 1.0
F F36 1 0.22855400 0.00000000 0.00000000 1.0
F F37 1 0.50000000 0.27144600 0.00000000 1.0
F F38 1 0.50000000 0.00000000 0.27144600 1.0
F F39 1 0.50000000 0.72855400 0.00000000 1.0
|
[
[
1.8849476763228095,
1.3328592841096856,
3.2648251450000023
],
[
5.6548430289684255,
3.9985778523290514,
9.794475434999999
],
[
3.7698953526456176,
2.6657185682193676,
6.52965029
],
[
0,
0,
0
],
[
2.746572338751376,
4.112915853157117,
8.30209774261934
],
[
5.816541380434103,
4.112915853157117,
6.529650290000002
],
[
1.7232493248571328,
1.2185212832816195,
6.52965029
],
[
4.793218366539859,
1.2185212832816201,
8.30209774261934
],
[
4.793218366539859,
1.2185212832816201,
4.757202837380661
],
[
2.7465723387513745,
4.112915853157117,
4.757202837380661
]
] |
[
[
5.654843028968427,
0,
3.264825144999999
],
[
1.8849476763228077,
5.331437136438735,
3.2648251450000005
],
[
0,
0,
6.529650289999999
]
] |
[
19,
19,
19,
74,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.852891
| 2.8554
| 0
| 225
| 225
|
[
"K",
"W",
"F"
] |
mp-1113548
|
mp-1113548
|
Rb2HgBiCl6
|
# generated using pymatgen
data_Rb2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90753836
_cell_length_b 7.90753836
_cell_length_c 7.90753836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgBiCl6
_chemical_formula_sum 'Rb2 Hg1 Bi1 Cl6'
_cell_volume 349.63018907
_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75677900 0.24322100 0.24322100 1
Cl Cl5 1 0.24322100 0.24322100 0.75677900 1
Cl Cl6 1 0.24322100 0.75677900 0.75677900 1
Cl Cl7 1 0.24322100 0.75677900 0.24322100 1
Cl Cl8 1 0.75677900 0.24322100 0.75677900 1
Cl Cl9 1 0.75677900 0.75677900 0.24322100 1
|
# generated using pymatgen
data_Rb2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18294799
_cell_length_b 11.18294799
_cell_length_c 11.18294799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgBiCl6
_chemical_formula_sum 'Rb8 Hg4 Bi4 Cl24'
_cell_volume 1398.52075393
_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
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24322100 0.00000000 1.0
Cl Cl17 1 0.74322100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75677900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74322100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25677900 1.0
Cl Cl21 1 0.75677900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74322100 0.50000000 1.0
Cl Cl23 1 0.74322100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25677900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24322100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75677900 1.0
Cl Cl27 1 0.75677900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24322100 0.50000000 1.0
Cl Cl29 1 0.24322100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75677900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24322100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75677900 1.0
Cl Cl33 1 0.25677900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74322100 0.00000000 1.0
Cl Cl35 1 0.24322100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25677900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74322100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25677900 1.0
Cl Cl39 1 0.25677900 0.50000000 0.00000000 1.0
|
[
[
2.2827097003866483,
1.614119508623707,
3.9537691800000014
],
[
6.848129101159938,
4.842358525871127,
11.86130754
],
[
4.565419400773292,
3.228239017247417,
7.90753836
],
[
0,
0,
0
],
[
3.393115572462127,
4.886126990466966,
5.877048567457561
],
[
2.220811744150962,
1.570351044027868,
7.907538359999999
],
[
5.737723229084458,
1.5703510440278667,
9.93802815254244
],
[
3.393115572462127,
4.886126990466966,
9.93802815254244
],
[
5.737723229084456,
1.570351044027866,
5.87704856745756
],
[
6.910027057395621,
4.886126990466966,
7.907538360000001
]
] |
[
[
6.8481291011599374,
0,
3.953769180000001
],
[
2.2827097003866457,
6.456478034494837,
3.9537691800000005
],
[
0,
0,
7.907538359999999
]
] |
[
37,
37,
80,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.598493
| 0
| 0.037937
| 225
| 225
|
[
"Bi",
"Cl",
"Hg",
"Rb"
] |
mp-1220714
|
mp-1220714
|
NaLaS2
|
# generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05529419
_cell_length_b 7.05529419
_cell_length_c 7.05529461
_cell_angle_alpha 34.94024751
_cell_angle_beta 34.94024751
_cell_angle_gamma 34.94024823
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaS2
_chemical_formula_sum 'Na1 La1 S2'
_cell_volume 102.84472935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.25512100 0.25512100 0.25512100 1
S S3 1 0.74487900 0.74487900 0.74487900 1
|
# generated using pymatgen
data_NaLaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23611802
_cell_length_b 4.23611802
_cell_length_c 19.85347614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaS2
_chemical_formula_sum 'Na3 La3 S6'
_cell_volume 308.53418700
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.83333333 1.0
Na Na1 1 0.33333333 0.66666667 0.16666667 1.0
Na Na2 1 1.00000000 1.00000000 0.50000000 1.0
La La3 1 0.00000000 0.00000000 0.00000000 1.0
La La4 1 0.66666667 0.33333333 0.33333333 1.0
La La5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.33333333 0.66666667 0.92178767 1.0
S S7 1 0.00000000 0.00000000 0.74487900 1.0
S S8 1 0.00000000 0.00000000 0.25512100 1.0
S S9 1 0.66666667 0.33333333 0.07821233 1.0
S S10 1 0.66666667 0.33333333 0.58845433 1.0
S S11 1 0.33333333 0.66666667 0.41154567 1.0
|
[
[
2.930480220261252,
1.8037569240220104,
4.799366133964264
],
[
0,
0,
0
],
[
1.4952540885465417,
0.9203525404268386,
2.3043175201349544
],
[
4.365706351975963,
2.6871613076171825,
7.294414747793578
]
] |
[
[
4.040721135201566,
0,
1.2717188289642654
],
[
1.8202393053209387,
3.6075138480440208,
1.2717188289642654
],
[
0,
0,
7.05529461
]
] |
[
11,
57,
16,
16
] |
[
1,
1,
1
] | -2.101383
| 2.6422
| 0
| 166
| 166
|
[
"La",
"Na",
"S"
] |
mp-541912
|
mp-541912
|
ZrBrN
|
# generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41842521
_cell_length_b 10.41842521
_cell_length_c 10.41842540
_cell_angle_alpha 20.39579451
_cell_angle_beta 20.39579451
_cell_angle_gamma 20.39579664
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBrN
_chemical_formula_sum 'Zr2 Br2 N2'
_cell_volume 120.20186786
_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 0.87592800 0.87592800 0.87592800 1
Zr Zr1 1 0.12407200 0.12407200 0.12407200 1
Br Br2 1 0.60768400 0.60768400 0.60768400 1
Br Br3 1 0.39231600 0.39231600 0.39231600 1
N N4 1 0.80486500 0.80486500 0.80486500 1
N N5 1 0.19513500 0.19513500 0.19513500 1
|
# generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68913565
_cell_length_b 3.68913565
_cell_length_c 30.59514828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBrN
_chemical_formula_sum 'Zr6 Br6 N6'
_cell_volume 360.60558122
_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
Zr Zr0 1 0.66666667 0.33333333 0.20926133 1.0
Zr Zr1 1 0.00000000 0.00000000 0.12407200 1.0
Zr Zr2 1 0.33333333 0.66666667 0.54259467 1.0
Zr Zr3 1 0.66666667 0.33333333 0.45740533 1.0
Zr Zr4 1 0.00000000 0.00000000 0.87592800 1.0
Zr Zr5 1 0.33333333 0.66666667 0.79073867 1.0
Br Br6 1 0.33333333 0.66666667 0.27435067 1.0
Br Br7 1 0.33333333 0.66666667 0.05898267 1.0
Br Br8 1 0.00000000 0.00000000 0.60768400 1.0
Br Br9 1 0.00000000 0.00000000 0.39231600 1.0
Br Br10 1 0.66666667 0.33333333 0.94101733 1.0
Br Br11 1 0.66666667 0.33333333 0.72564933 1.0
N N12 1 0.66666667 0.33333333 0.13819833 1.0
N N13 1 0.00000000 0.00000000 0.19513500 1.0
N N14 1 0.33333333 0.66666667 0.47153167 1.0
N N15 1 0.66666667 0.33333333 0.52846833 1.0
N N16 1 0.00000000 0.00000000 0.80486500 1.0
N N17 1 0.33333333 0.66666667 0.86180167 1.0
|
[
[
4.719091765455127,
2.7833551725933092,
5.022140870790576
],
[
0.6684421020033022,
0.3942520880414794,
6.702597653238083
],
[
3.2739181307126084,
1.9309810905715905,
2.637345122141432
],
[
2.113615736745821,
1.2466261700631973,
9.08739340188723
],
[
4.336237446231929,
2.5575448678308192,
7.150404033858326
],
[
1.0512964212265006,
0.6200623928039692,
4.574334490170333
]
] |
[
[
3.6308550478130592,
0,
0.6531565620143306
],
[
1.7566788196453702,
3.177607260634788,
0.6531565620143306
],
[
0,
0,
10.4184254
]
] |
[
40,
40,
35,
35,
7,
7
] |
[
1,
1,
1
] | -1.903116
| 1.7676
| 0
| 166
| 166
|
[
"Br",
"N",
"Zr"
] |
mp-1217298
|
mp-1217298
|
Th5C
|
# generated using pymatgen
data_Th5C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.15597772
_cell_length_b 15.15597772
_cell_length_c 15.15597789
_cell_angle_alpha 13.59247211
_cell_angle_beta 13.59247211
_cell_angle_gamma 13.59247013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5C
_chemical_formula_sum 'Th5 C1'
_cell_volume 167.30287291
_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 0.60184400 0.60184400 0.60184400 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Th Th2 1 0.39815600 0.39815600 0.39815600 1
Th Th3 1 0.20028000 0.20028000 0.20028000 1
Th Th4 1 0.79972000 0.79972000 0.79972000 1
C C5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Th5C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58707827
_cell_length_b 3.58707827
_cell_length_c 45.04144278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5C
_chemical_formula_sum 'Th15 C3'
_cell_volume 501.90859350
_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
Th Th0 1 0.66666667 0.33333333 0.93517733 1.0
Th Th1 1 0.00000000 0.00000000 0.00000000 1.0
Th Th2 1 0.66666667 0.33333333 0.73148933 1.0
Th Th3 1 0.33333333 0.66666667 0.86694667 1.0
Th Th4 1 0.00000000 0.00000000 0.79972000 1.0
Th Th5 1 0.33333333 0.66666667 0.26851067 1.0
Th Th6 1 0.66666667 0.33333333 0.33333333 1.0
Th Th7 1 0.33333333 0.66666667 0.06482267 1.0
Th Th8 1 0.00000000 0.00000000 0.20028000 1.0
Th Th9 1 0.66666667 0.33333333 0.13305333 1.0
Th Th10 1 0.00000000 0.00000000 0.60184400 1.0
Th Th11 1 0.33333333 0.66666667 0.66666667 1.0
Th Th12 1 0.00000000 0.00000000 0.39815600 1.0
Th Th13 1 0.66666667 0.33333333 0.53361333 1.0
Th Th14 1 0.33333333 0.66666667 0.46638667 1.0
C C15 1 0.66666667 0.33333333 0.83333333 1.0
C C16 1 0.33333333 0.66666667 0.16666667 1.0
C C17 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
3.2003149011780265,
1.8651979237620895,
3.4583068430569988
],
[
0,
0,
0
],
[
2.1172007692914416,
1.2339405967882346,
12.546652069840098
],
[
1.0649920384816252,
0.6206954628958188,
6.219694053838231
],
[
4.252523631987843,
2.478443057654505,
9.785264859058868
],
[
2.658757835234734,
1.5495692602751614,
8.00247945644855
]
] |
[
[
3.561873139896439,
0,
0.42449051144855154
],
[
1.7556425305730285,
3.0991385205503237,
0.4244905114485515
],
[
0,
0,
15.15597789
]
] |
[
90,
90,
90,
90,
90,
6
] |
[
1,
1,
1
] | -0.112378
| 0
| 0
| 166
| 166
|
[
"C",
"Th"
] |
mp-1001019
|
mp-1001019
|
Mg(ScSe2)2
|
# generated using pymatgen
data_Mg(ScSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93751969
_cell_length_b 7.93751969
_cell_length_c 7.93751969
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ScSe2)2
_chemical_formula_sum 'Mg2 Sc4 Se8'
_cell_volume 353.62214109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 0.12500000 0.62500000 0.62500000 1
Sc Sc3 1 0.62500000 0.12500000 0.62500000 1
Sc Sc4 1 0.62500000 0.62500000 0.12500000 1
Sc Sc5 1 0.62500000 0.62500000 0.62500000 1
Se Se6 1 0.85143300 0.38285600 0.38285600 1
Se Se7 1 0.38285600 0.85143300 0.38285600 1
Se Se8 1 0.38285600 0.38285600 0.85143300 1
Se Se9 1 0.38285600 0.38285600 0.38285600 1
Se Se10 1 0.39856700 0.86714400 0.86714400 1
Se Se11 1 0.86714400 0.39856700 0.86714400 1
Se Se12 1 0.86714400 0.86714400 0.39856700 1
Se Se13 1 0.86714400 0.86714400 0.86714400 1
|
# generated using pymatgen
data_Mg(ScSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22534800
_cell_length_b 11.22534800
_cell_length_c 11.22534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ScSe2)2
_chemical_formula_sum 'Mg8 Sc16 Se32'
_cell_volume 1414.48856330
_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
Mg Mg0 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc8 1 0.37500000 0.62500000 0.87500000 1.0
Sc Sc9 1 0.37500000 0.37500000 0.12500000 1.0
Sc Sc10 1 0.12500000 0.87500000 0.87500000 1.0
Sc Sc11 1 0.12500000 0.12500000 0.12500000 1.0
Sc Sc12 1 0.37500000 0.12500000 0.37500000 1.0
Sc Sc13 1 0.37500000 0.87500000 0.62500000 1.0
Sc Sc14 1 0.12500000 0.37500000 0.37500000 1.0
Sc Sc15 1 0.12500000 0.62500000 0.62500000 1.0
Sc Sc16 1 0.87500000 0.62500000 0.37500000 1.0
Sc Sc17 1 0.87500000 0.37500000 0.62500000 1.0
Sc Sc18 1 0.62500000 0.87500000 0.37500000 1.0
Sc Sc19 1 0.62500000 0.12500000 0.62500000 1.0
Sc Sc20 1 0.87500000 0.12500000 0.87500000 1.0
Sc Sc21 1 0.87500000 0.87500000 0.12500000 1.0
Sc Sc22 1 0.62500000 0.37500000 0.87500000 1.0
Sc Sc23 1 0.62500000 0.62500000 0.12500000 1.0
Se Se24 1 0.11714433 0.88285567 0.11714433 1.0
Se Se25 1 0.11714433 0.11714433 0.88285567 1.0
Se Se26 1 0.38285567 0.61714433 0.11714433 1.0
Se Se27 1 0.38285567 0.38285567 0.88285567 1.0
Se Se28 1 0.13285567 0.36714433 0.13285567 1.0
Se Se29 1 0.13285567 0.13285567 0.36714433 1.0
Se Se30 1 0.36714433 0.13285567 0.13285567 1.0
Se Se31 1 0.36714433 0.36714433 0.36714433 1.0
Se Se32 1 0.11714433 0.38285567 0.61714433 1.0
Se Se33 1 0.11714433 0.61714433 0.38285567 1.0
Se Se34 1 0.38285567 0.11714433 0.61714433 1.0
Se Se35 1 0.38285567 0.88285567 0.38285567 1.0
Se Se36 1 0.13285567 0.86714433 0.63285567 1.0
Se Se37 1 0.13285567 0.63285567 0.86714433 1.0
Se Se38 1 0.36714433 0.63285567 0.63285567 1.0
Se Se39 1 0.36714433 0.86714433 0.86714433 1.0
Se Se40 1 0.61714433 0.88285567 0.61714433 1.0
Se Se41 1 0.61714433 0.11714433 0.38285567 1.0
Se Se42 1 0.88285567 0.61714433 0.61714433 1.0
Se Se43 1 0.88285567 0.38285567 0.38285567 1.0
Se Se44 1 0.63285567 0.36714433 0.63285567 1.0
Se Se45 1 0.63285567 0.13285567 0.86714433 1.0
Se Se46 1 0.86714433 0.13285567 0.63285567 1.0
Se Se47 1 0.86714433 0.36714433 0.86714433 1.0
Se Se48 1 0.61714433 0.38285567 0.11714433 1.0
Se Se49 1 0.61714433 0.61714433 0.88285567 1.0
Se Se50 1 0.88285567 0.11714433 0.11714433 1.0
Se Se51 1 0.88285567 0.88285567 0.88285567 1.0
Se Se52 1 0.63285567 0.86714433 0.13285567 1.0
Se Se53 1 0.63285567 0.63285567 0.36714433 1.0
Se Se54 1 0.86714433 0.63285567 0.13285567 1.0
Se Se55 1 0.86714433 0.86714433 0.36714433 1.0
|
[
[
6.874093694579183,
4.860718265948628,
11.906279535
],
[
0,
0,
0
],
[
3.4370468472895914,
2.4303591329743144,
9.9218996125
],
[
3.4370468472895896,
2.4303591329743144,
5.953139767499999
],
[
4.582729129719455,
5.670837976940065,
7.93751969
],
[
6.874093694579181,
2.4303591329743157,
7.93751969
],
[
5.65641444615686,
3.9996841513608,
6.077850108109435
],
[
5.656414446156859,
3.999684151360802,
9.797189271890565
],
[
4.582733712448582,
0.9628564408229218,
7.937519689999999
],
[
2.4353722450320308,
3.999684151360801,
7.93751969
],
[
1.2176792484223224,
0.8610341145878283,
5.828429426890565
],
[
1.2176792484223224,
0.8610341145878283,
2.109090263109434
],
[
2.2913599821305963,
3.897861825125709,
3.9687598449999997
],
[
4.438721449547147,
0.8610341145878291,
3.9687598449999992
]
] |
[
[
6.874093694579182,
0,
3.968759845000001
],
[
2.291364564859727,
6.480957687931503,
3.9687598450000006
],
[
0,
0,
7.937519689999999
]
] |
[
12,
12,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.843294
| 1.2404
| 0.003289
| 227
| 227
|
[
"Mg",
"Sc",
"Se"
] |
mp-756027
|
mp-756027
|
Li4Cr(WO4)3
|
# generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63672100
_cell_length_b 5.02265400
_cell_length_c 5.14736494
_cell_angle_alpha 89.62382213
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr(WO4)3
_chemical_formula_sum 'Li4 Cr1 W3 O12'
_cell_volume 223.28407613
_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 0.29935600 0.00000000 0.00000000 1
Li Li1 1 0.16124400 0.50000000 0.00000000 1
Li Li2 1 0.69238700 0.00000000 0.50000000 1
Li Li3 1 0.81608000 0.50000000 0.50000000 1
Cr Cr4 1 0.90380400 0.00000000 0.00000000 1
W W5 1 0.39256000 0.50000000 0.50000000 1
W W6 1 0.60434700 0.50000000 0.00000000 1
W W7 1 0.07456300 0.00000000 0.50000000 1
O O8 1 0.74125800 0.25801300 0.84967800 1
O O9 1 0.41748600 0.30037900 0.82253000 1
O O10 1 0.07545400 0.19879900 0.82024500 1
O O11 1 0.57235100 0.70713300 0.68535100 1
O O12 1 0.91398600 0.79589800 0.66934000 1
O O13 1 0.23675400 0.75471700 0.63867700 1
O O14 1 0.23675400 0.24528300 0.36132300 1
O O15 1 0.91398600 0.20410200 0.33066000 1
O O16 1 0.57235100 0.29286700 0.31464900 1
O O17 1 0.07545400 0.80120100 0.17975500 1
O O18 1 0.41748600 0.69962100 0.17747000 1
O O19 1 0.74125800 0.74198700 0.15032200 1
|
# generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02265400
_cell_length_b 8.63672100
_cell_length_c 5.14736494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37617787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr(WO4)3
_chemical_formula_sum 'Li4 Cr1 W3 O12'
_cell_volume 223.28407606
_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 0.70064400 0.00000000 1.0
Li Li1 1 0.50000000 0.83875600 0.00000000 1.0
Li Li2 1 0.00000000 0.30761300 0.50000000 1.0
Li Li3 1 0.50000000 0.18392000 0.50000000 1.0
Cr Cr4 1 0.00000000 0.09619600 0.00000000 1.0
W W5 1 0.50000000 0.60744000 0.50000000 1.0
W W6 1 0.50000000 0.39565300 0.00000000 1.0
W W7 1 0.00000000 0.92543700 0.50000000 1.0
O O8 1 0.74198700 0.25874200 0.84967800 1.0
O O9 1 0.69962100 0.58251400 0.82253000 1.0
O O10 1 0.80120100 0.92454600 0.82024500 1.0
O O11 1 0.29286700 0.42764900 0.68535100 1.0
O O12 1 0.20410200 0.08601400 0.66934000 1.0
O O13 1 0.24528300 0.76324600 0.63867700 1.0
O O14 1 0.75471700 0.76324600 0.36132300 1.0
O O15 1 0.79589800 0.08601400 0.33066000 1.0
O O16 1 0.70713300 0.42764900 0.31464900 1.0
O O17 1 0.19879900 0.92454600 0.17975500 1.0
O O18 1 0.30037900 0.58251400 0.17747000 1.0
O O19 1 0.25801300 0.25874200 0.15032200 1.0
|
[
[
8.037605448073676e-35,
1.2241928330946496e-32,
2.585454251676
],
[
2.545121999988003,
5.147253998348733,
1.3926194409240007
],
[
0.016897499994001395,
2.5736269991743663,
5.979953343027001
],
[
2.5282244999940016,
2.5736269991743668,
7.048255273680001
],
[
2.265209149339859e-34,
3.450098196530515e-32,
7.805902986684
],
[
2.5282244999940016,
2.5736269991743663,
3.3904311957600006
],
[
2.545121999988003,
5.147253998348733,
5.219576426187
],
[
0.016897499994001395,
2.5736269991743663,
0.6439798279230001
],
[
1.3246248945018062,
4.373508482808955,
6.402038535018001
],
[
1.536497187206132,
4.233770831261783,
3.6057101034060004
],
[
1.0262187723111593,
4.2220093558755565,
0.6516751463340003
],
[
3.5748458280187783,
3.5276756750223024,
4.943235901071001
],
[
4.02014061858397,
3.445262991254741,
7.893842079905999
],
[
3.812266448125338,
3.2874327419033738,
2.0447782436340005
],
[
1.244182551862665,
1.8598212564453591,
2.044778243634
],
[
1.036308381404033,
1.701991007093992,
7.893842079905999
],
[
1.481603171969225,
1.6195783233264307,
4.943235901071001
],
[
4.030230227676844,
0.9252446424731766,
0.6516751463340004
],
[
3.519951812781871,
0.9134831670869495,
3.6057101034060004
],
[
3.7318241054861963,
0.7737455155397782,
6.402038535018001
]
] |
[
[
5.022654,
0,
3.0754885721623253e-16
],
[
0.03379499998800279,
5.147253998348733,
3.151851998907154e-16
],
[
0,
0,
8.636721
]
] |
[
3,
3,
3,
3,
24,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.295316
| 2.2291
| 0.035644
| 3
| 3
|
[
"Cr",
"Li",
"O",
"W"
] |
mp-1112681
|
mp-1112681
|
Cs2LiLaCl6
|
# generated using pymatgen
data_Cs2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67547016
_cell_length_b 7.67547016
_cell_length_c 7.67547016
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiLaCl6
_chemical_formula_sum 'Cs2 Li1 La1 Cl6'
_cell_volume 319.74220476
_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
La La3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74384200 0.25615800 0.25615800 1
Cl Cl5 1 0.25615800 0.25615800 0.74384200 1
Cl Cl6 1 0.25615800 0.74384200 0.74384200 1
Cl Cl7 1 0.25615800 0.74384200 0.25615800 1
Cl Cl8 1 0.74384200 0.25615800 0.74384200 1
Cl Cl9 1 0.74384200 0.74384200 0.25615800 1
|
# generated using pymatgen
data_Cs2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85475400
_cell_length_b 10.85475400
_cell_length_c 10.85475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiLaCl6
_chemical_formula_sum 'Cs8 Li4 La4 Cl24'
_cell_volume 1278.96881829
_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
La La12 1 0.00000000 0.00000000 0.00000000 1.0
La La13 1 0.00000000 0.50000000 0.50000000 1.0
La La14 1 0.50000000 0.00000000 0.50000000 1.0
La La15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25615800 0.00000000 1.0
Cl Cl17 1 0.75615800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74384200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75615800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24384200 1.0
Cl Cl21 1 0.74384200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75615800 0.50000000 1.0
Cl Cl23 1 0.75615800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24384200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25615800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74384200 1.0
Cl Cl27 1 0.74384200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25615800 0.50000000 1.0
Cl Cl29 1 0.25615800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74384200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25615800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74384200 1.0
Cl Cl33 1 0.24384200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75615800 0.00000000 1.0
Cl Cl35 1 0.25615800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24384200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75615800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24384200 1.0
Cl Cl39 1 0.24384200 0.50000000 0.00000000 1.0
|
[
[
2.215717381516467,
1.5667487856631972,
3.837735079999998
],
[
6.647152144549408,
4.700246356989591,
11.513205239999998
],
[
4.4314347630329385,
3.1334975713263944,
7.675470159999998
],
[
0,
0,
0
],
[
3.3508648475454583,
4.6616542009011335,
5.803868165245277
],
[
2.270294932057983,
1.6053409417516538,
7.675470159999999
],
[
5.512004678520416,
1.605340941751653,
9.547072154754717
],
[
3.3508648475454597,
4.6616542009011335,
9.547072154754717
],
[
5.512004678520416,
1.605340941751653,
5.8038681652452775
],
[
6.5925745940078935,
4.661654200901134,
7.675470159999998
]
] |
[
[
6.64715214454941,
0,
3.837735079999999
],
[
2.2157173815164684,
6.266995142652786,
3.8377350799999985
],
[
0,
0,
7.675470159999999
]
] |
[
55,
55,
3,
57,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.506603
| 4.4672
| 0.016953
| 225
| 225
|
[
"Cl",
"Cs",
"La",
"Li"
] |
mp-1220341
|
mp-1220341
|
Nd2Ge3Ir
|
# generated using pymatgen
data_Nd2Ge3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17703200
_cell_length_b 4.35795235
_cell_length_c 7.36067343
_cell_angle_alpha 89.98976423
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3Ir
_chemical_formula_sum 'Nd2 Ge3 Ir1'
_cell_volume 133.98859182
_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 0.00001000 0.01167700 1
Nd Nd1 1 0.00000000 0.50017900 0.49507800 1
Ge Ge2 1 0.50000000 0.49990200 0.83441700 1
Ge Ge3 1 0.50000000 0.49990000 0.17577000 1
Ge Ge4 1 0.50000000 0.00003200 0.65755200 1
Ir Ir5 1 0.50000000 0.99977800 0.32550500 1
|
# generated using pymatgen
data_Nd2Ge3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17703200
_cell_length_b 4.35795235
_cell_length_c 7.36067343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge3Ir
_chemical_formula_sum 'Nd2 Ge3 Ir1'
_cell_volume 133.98859391
_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 0.50000000 0.01167700 1.0
Nd Nd1 1 0.00000000 0.00000000 0.49507800 1.0
Ge Ge2 1 0.50000000 0.00000000 0.83441700 1.0
Ge Ge3 1 0.50000000 0.00000000 0.17577000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.65755200 1.0
Ir Ir5 1 0.50000000 0.50000000 0.32550500 1.0
|
[
[
-2.6684761555497936e-21,
0.00004357952280457828,
0.08595059142749979
],
[
-1.3347157350067402e-16,
2.179756213687116,
3.644496889225563
],
[
2.088516,
2.178549060905429,
6.142260234633036
],
[
2.088516,
2.1785403450008682,
1.294174760426748
],
[
2.088516,
0.00013945447297465048,
4.840025560156608
],
[
2.0885159999999994,
4.3569848150515655,
2.396714370975588
]
] |
[
[
4.177032,
0,
2.5576944343680335e-16
],
[
-2.6684761555497935e-16,
4.357952280457828,
0.0007785389790912317
],
[
0,
0,
7.36067343
]
] |
[
60,
60,
32,
32,
32,
77
] |
[
1,
1,
1
] | -0.752357
| 0
| 0.063679
| 25
| 25
|
[
"Ge",
"Ir",
"Nd"
] |
mp-20878
|
mp-20878
|
PbO
|
# generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81682100
_cell_length_b 5.72836000
_cell_length_c 6.14762200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb4 O4'
_cell_volume 169.62816624
_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
Pb Pb0 1 0.75000000 0.01797200 0.22119500 1
Pb Pb1 1 0.25000000 0.98202800 0.77880500 1
Pb Pb2 1 0.75000000 0.51797200 0.77880500 1
Pb Pb3 1 0.25000000 0.48202800 0.22119500 1
O O4 1 0.75000000 0.90607800 0.86791600 1
O O5 1 0.25000000 0.09392200 0.13208400 1
O O6 1 0.75000000 0.40607800 0.13208400 1
O O7 1 0.25000000 0.59392200 0.86791600 1
|
# generated using pymatgen
data_PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81682100
_cell_length_b 5.72836000
_cell_length_c 6.14762200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO
_chemical_formula_sum 'Pb4 O4'
_cell_volume 169.62816624
_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
Pb Pb0 1 0.75000000 0.01797200 0.77880500 1.0
Pb Pb1 1 0.25000000 0.98202800 0.22119500 1.0
Pb Pb2 1 0.75000000 0.51797200 0.22119500 1.0
Pb Pb3 1 0.25000000 0.48202800 0.77880500 1.0
O O4 1 0.75000000 0.90607800 0.13208400 1.0
O O5 1 0.25000000 0.09392200 0.86791600 1.0
O O6 1 0.75000000 0.40607800 0.86791600 1.0
O O7 1 0.25000000 0.59392200 0.13208400 1.0
|
[
[
3.61261575,
0.10295008592,
1.3598232482900003
],
[
1.2042052499999996,
5.6254099140800005,
4.7877987517100005
],
[
3.61261575,
2.96713008592,
4.7877987517100005
],
[
1.2042052499999998,
2.7612299140800003,
1.3598232482900003
],
[
3.6126157499999993,
5.1903409720800004,
5.335619495752001
],
[
1.20420525,
0.5380190279200001,
0.8120025042480001
],
[
3.61261575,
2.3261609720800003,
0.8120025042480005
],
[
1.2042052499999998,
3.40219902792,
5.335619495752001
]
] |
[
[
4.816821,
0,
2.9494522098578767e-16
],
[
-3.5076088691818663e-16,
5.72836,
3.5076088691818663e-16
],
[
0,
0,
6.147622
]
] |
[
82,
82,
82,
82,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.450114
| 2.2292
| 0.018963
| 57
| 57
|
[
"O",
"Pb"
] |
mp-1205685
|
mp-1205685
|
Ba2YZrO6
|
# generated using pymatgen
data_Ba2YZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16556950
_cell_length_b 6.16556950
_cell_length_c 6.16556950
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YZrO6
_chemical_formula_sum 'Ba2 Y1 Zr1 O6'
_cell_volume 165.73132175
_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
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75758300 0.24241700 0.24241700 1
O O5 1 0.24241700 0.75758300 0.75758300 1
O O6 1 0.24241700 0.75758300 0.24241700 1
O O7 1 0.75758300 0.24241700 0.75758300 1
O O8 1 0.24241700 0.24241700 0.75758300 1
O O9 1 0.75758300 0.75758300 0.24241700 1
|
# generated using pymatgen
data_Ba2YZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71943201
_cell_length_b 8.71943201
_cell_length_c 8.71943201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YZrO6
_chemical_formula_sum 'Ba8 Y4 Zr4 O24'
_cell_volume 662.92528852
_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
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr12 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr13 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr14 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24241700 0.00000000 1.0
O O17 1 0.00000000 0.75758300 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74241700 1.0
O O19 1 0.00000000 0.50000000 0.25758300 1.0
O O20 1 0.74241700 0.50000000 0.00000000 1.0
O O21 1 0.75758300 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74241700 0.50000000 1.0
O O23 1 0.00000000 0.25758300 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24241700 1.0
O O25 1 0.00000000 0.00000000 0.75758300 1.0
O O26 1 0.74241700 0.00000000 0.50000000 1.0
O O27 1 0.75758300 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24241700 0.50000000 1.0
O O29 1 0.50000000 0.75758300 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24241700 1.0
O O31 1 0.50000000 0.50000000 0.75758300 1.0
O O32 1 0.24241700 0.50000000 0.50000000 1.0
O O33 1 0.25758300 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74241700 0.00000000 1.0
O O35 1 0.50000000 0.25758300 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74241700 1.0
O O37 1 0.50000000 0.00000000 0.25758300 1.0
O O38 1 0.24241700 0.00000000 0.00000000 1.0
O O39 1 0.25758300 0.50000000 0.00000000 1.0
|
[
[
5.339539815798519,
3.7756248121667024,
9.248354249999998
],
[
1.7798466052661732,
1.2585416040555681,
3.08278475
],
[
3.559693210532346,
2.5170832081111354,
6.1655695
],
[
0,
0,
0
],
[
2.642776754283792,
3.8137988961009164,
4.577423611481499
],
[
4.4766096667809,
1.220367520121354,
7.753715388518499
],
[
2.642776754283792,
3.8137988961009164,
7.7537153885185
],
[
4.4766096667809,
1.220367520121354,
4.577423611481499
],
[
1.72586029803524,
1.220367520121354,
6.1655695
],
[
5.393526123029453,
3.8137988961009164,
6.165569499999999
]
] |
[
[
5.33953981579852,
0,
3.082784749999999
],
[
1.7798466052661723,
5.03416641622227,
3.082784749999999
],
[
0,
0,
6.1655695
]
] |
[
56,
56,
39,
40,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.381092
| 0
| 0.048876
| 225
| 225
|
[
"Ba",
"O",
"Y",
"Zr"
] |
mp-1209700
|
mp-1209700
|
Pu4Bi3
|
# generated using pymatgen
data_Pu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26526678
_cell_length_b 8.26526678
_cell_length_c 8.26526678
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu4Bi3
_chemical_formula_sum 'Pu8 Bi6'
_cell_volume 434.65906058
_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
Pu Pu0 1 0.34054200 0.34054200 0.34054200 1
Pu Pu1 1 0.15945800 0.50000000 0.00000000 1
Pu Pu2 1 0.00000000 0.15945800 0.50000000 1
Pu Pu3 1 0.84054200 0.84054200 0.84054200 1
Pu Pu4 1 0.50000000 0.00000000 0.15945800 1
Pu Pu5 1 0.65945800 0.50000000 0.00000000 1
Pu Pu6 1 0.50000000 0.00000000 0.65945800 1
Pu Pu7 1 0.00000000 0.65945800 0.50000000 1
Bi Bi8 1 0.12500000 0.87500000 0.25000000 1
Bi Bi9 1 0.37500000 0.62500000 0.75000000 1
Bi Bi10 1 0.87500000 0.25000000 0.12500000 1
Bi Bi11 1 0.62500000 0.75000000 0.37500000 1
Bi Bi12 1 0.25000000 0.12500000 0.87500000 1
Bi Bi13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Pu4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54390800
_cell_length_b 9.54390800
_cell_length_c 9.54390800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu4Bi3
_chemical_formula_sum 'Pu16 Bi12'
_cell_volume 869.31812150
_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
Pu Pu0 1 0.17027100 0.17027100 0.17027100 1.0
Pu Pu1 1 0.82972900 0.32972900 0.17027100 1.0
Pu Pu2 1 0.17027100 0.82972900 0.32972900 1.0
Pu Pu3 1 0.42027100 0.42027100 0.42027100 1.0
Pu Pu4 1 0.32972900 0.17027100 0.82972900 1.0
Pu Pu5 1 0.07972900 0.57972900 0.92027100 1.0
Pu Pu6 1 0.57972900 0.92027100 0.07972900 1.0
Pu Pu7 1 0.92027100 0.07972900 0.57972900 1.0
Pu Pu8 1 0.67027100 0.67027100 0.67027100 1.0
Pu Pu9 1 0.32972900 0.82972900 0.67027100 1.0
Pu Pu10 1 0.67027100 0.32972900 0.82972900 1.0
Pu Pu11 1 0.92027100 0.92027100 0.92027100 1.0
Pu Pu12 1 0.82972900 0.67027100 0.32972900 1.0
Pu Pu13 1 0.57972900 0.07972900 0.42027100 1.0
Pu Pu14 1 0.07972900 0.42027100 0.57972900 1.0
Pu Pu15 1 0.42027100 0.57972900 0.07972900 1.0
Bi Bi16 1 0.75000000 0.37500000 0.50000000 1.0
Bi Bi17 1 0.25000000 0.12500000 0.50000000 1.0
Bi Bi18 1 0.37500000 0.50000000 0.75000000 1.0
Bi Bi19 1 0.12500000 0.50000000 0.25000000 1.0
Bi Bi20 1 0.50000000 0.75000000 0.37500000 1.0
Bi Bi21 1 0.50000000 0.25000000 0.12500000 1.0
Bi Bi22 1 0.25000000 0.87500000 0.00000000 1.0
Bi Bi23 1 0.75000000 0.62500000 0.00000000 1.0
Bi Bi24 1 0.87500000 0.00000000 0.25000000 1.0
Bi Bi25 1 0.62500000 0.00000000 0.75000000 1.0
Bi Bi26 1 0.00000000 0.25000000 0.87500000 1.0
Bi Bi27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
5.138871474844049,
9.618807238640139e-17,
-1.8168654342072885
],
[
-1.9481420631958555,
3.374281033069254,
-0.05958155282271318
],
[
1.3268483889696852,
4.450393243011568,
0.9382234930569302
],
[
1.2425873484523382,
2.0737793724706882e-16,
-0.4393209702631944
],
[
3.27499045216554,
5.672449856196193,
-1.8168654339151162
],
[
-1.9481420631958553,
3.374281033069254,
4.073051837177286
],
[
1.3268483889696856,
2.29816882312694,
5.07085688305693
],
[
3.2749904521655404,
1.0761122099423144,
2.3157679560848834
],
[
3.409248610592746,
4.217851291336567,
3.443861157798918
],
[
-1.461106547396892,
5.904991807871195,
2.066316695229035
],
[
6.331461705386529,
0.8435702582673132,
3.4438611573408475
],
[
3.409248610592746,
2.5307107748019404,
-0.6887722322010821
],
[
-2.220446049250313e-16,
1.687140516534627,
2.0663166949999994
],
[
-4.440892098500626e-16,
5.061421549603881,
-2.0663166950000003
]
] |
[
[
7.79256825278342,
0,
-2.7550889278881874
],
[
-3.896284126391711,
6.748562066138508,
-2.7550889260559064
],
[
0,
0,
8.26526678
]
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.433045
| 0
| 0
| 220
| 220
|
[
"Bi",
"Pu"
] |
mp-1222668
|
mp-1222668
|
Li2AlGa
|
# generated using pymatgen
data_Li2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42689009
_cell_length_b 4.42689009
_cell_length_c 4.42689009
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlGa
_chemical_formula_sum 'Li2 Al1 Ga1'
_cell_volume 61.34528943
_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 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26056800
_cell_length_b 6.26056800
_cell_length_c 6.26056800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlGa
_chemical_formula_sum 'Li8 Al4 Ga4'
_cell_volume 245.38115825
_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 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.75000000 0.75000000 0.25000000 1.0
Al Al9 1 0.75000000 0.25000000 0.75000000 1.0
Al Al10 1 0.25000000 0.75000000 0.75000000 1.0
Al Al11 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.833799277701579,
2.7109054669708743,
6.640335134999999
],
[
0,
0,
0
],
[
1.2779330925671928,
0.9036351556569576,
2.2134450449999985
],
[
2.5558661851343865,
1.8072703113139157,
4.426890089999999
]
] |
[
[
3.8337992777015795,
0,
2.2134450450000003
],
[
1.2779330925671921,
3.6145406226278323,
2.213445045
],
[
0,
0,
4.426890089999999
]
] |
[
3,
3,
13,
31
] |
[
1,
1,
1
] | -0.260244
| 0
| 0
| 216
| 216
|
[
"Al",
"Ga",
"Li"
] |
mp-861933
|
mp-861933
|
LiTmHg2
|
# generated using pymatgen
data_LiTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98245399
_cell_length_b 4.98245399
_cell_length_c 4.98245399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmHg2
_chemical_formula_sum 'Li1 Tm1 Hg2'
_cell_volume 87.46109126
_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 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04625401
_cell_length_b 7.04625401
_cell_length_c 7.04625401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmHg2
_chemical_formula_sum 'Li4 Tm4 Hg8'
_cell_volume 349.84436602
_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 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.876621152351425,
2.034078323732354,
4.98245399
],
[
0,
0,
0
],
[
4.314931728527137,
3.05111748559853,
7.473680985
],
[
1.4383105761757125,
1.0170391618661765,
2.491226995
]
] |
[
[
4.314931728527137,
0,
2.4912269950000003
],
[
1.4383105761757125,
4.068156647464706,
2.4912269950000003
],
[
0,
0,
4.982453989999999
]
] |
[
3,
69,
80,
80
] |
[
1,
1,
1
] | -0.425049
| 0
| 0.002819
| 225
| 225
|
[
"Li",
"Tm",
"Hg"
] |
mp-1215471
|
mp-1215471
|
Zr2HC
|
# generated using pymatgen
data_Zr2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35903643
_cell_length_b 3.35903643
_cell_length_c 5.48015300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2HC
_chemical_formula_sum 'Zr2 H1 C1'
_cell_volume 53.54916529
_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 0.00000000 0.00000000 0.76661500 1
Zr Zr1 1 0.33333300 0.66666700 0.23477100 1
H H2 1 0.00000000 0.00000000 0.38669800 1
C C3 1 0.66666700 0.33333300 0.99591500 1
|
# generated using pymatgen
data_Zr2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35903643
_cell_length_b 3.35903643
_cell_length_c 5.48015300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2HC
_chemical_formula_sum 'Zr2 H1 C1'
_cell_volume 53.54916994
_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 0.00000000 0.00000000 0.76661500 1.0
Zr Zr1 1 0.33333333 0.66666667 0.23477100 1.0
H H2 1 0.00000000 0.00000000 0.38669800 1.0
C C3 1 0.66666667 0.33333333 0.99591500 1.0
|
[
[
0,
0,
1.278985507904999
],
[
1.6795180020122193,
0.9696703345286442,
4.193572000037
],
[
0,
0,
3.360988795206
],
[
-5.029443543208329e-17,
1.9393406690572879,
0.02238642500500048
]
] |
[
[
3.3590360040244387,
0,
9.515374569700246e-16
],
[
-1.6795180020122193,
2.9090110035859316,
2.0568166061094264e-16
],
[
0,
0,
5.480153
]
] |
[
40,
40,
1,
6
] |
[
1,
1,
1
] | -0.733246
| 0
| 0
| 156
| 156
|
[
"C",
"H",
"Zr"
] |
mp-23697
|
mp-23697
|
K3AlH6
|
# generated using pymatgen
data_K3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20344564
_cell_length_b 6.20344564
_cell_length_c 6.20344564
_cell_angle_alpha 123.70785427
_cell_angle_beta 123.70785427
_cell_angle_gamma 83.68947257
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AlH6
_chemical_formula_sum 'K3 Al1 H6'
_cell_volume 158.29227516
_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 0.25000000 0.75000000 0.50000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.00000000 0.70416800 0.70416800 1
H H5 1 0.70416800 0.00000000 0.70416800 1
H H6 1 0.29583200 0.00000000 0.29583200 1
H H7 1 0.00000000 0.29583200 0.29583200 1
H H8 1 0.20926200 0.20926200 0.00000000 1
H H9 1 0.79073800 0.79073800 0.00000000 1
|
# generated using pymatgen
data_K3AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85259200
_cell_length_b 5.85259200
_cell_length_c 9.24258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AlH6
_chemical_formula_sum 'K6 Al2 H12'
_cell_volume 316.58455019
_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 0.75000000 1.0
K K1 1 0.50000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
K K3 1 0.50000000 0.00000000 0.25000000 1.0
K K4 1 0.00000000 0.50000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.00000000 0.70416800 0.00000000 1.0
H H9 1 0.70416800 0.00000000 0.00000000 1.0
H H10 1 0.29583200 0.00000000 0.00000000 1.0
H H11 1 0.00000000 0.29583200 0.00000000 1.0
H H12 1 0.00000000 0.00000000 0.79073800 1.0
H H13 1 0.50000000 0.50000000 0.70926200 1.0
H H14 1 0.50000000 0.20416800 0.50000000 1.0
H H15 1 0.20416800 0.50000000 0.50000000 1.0
H H16 1 0.79583200 0.50000000 0.50000000 1.0
H H17 1 0.50000000 0.79583200 0.50000000 1.0
H H18 1 0.50000000 0.50000000 0.29073800 1.0
H H19 1 0.00000000 0.00000000 0.20926200 1.0
|
[
[
0.18239313113511268,
3.7084749955819953,
0.34093187449361695
],
[
3.501137904803073,
1.2361583318606653,
0.34093187498898825
],
[
1.8417655179690924,
2.47231666372133,
-2.7607909452586976
],
[
0,
0,
0
],
[
4.723572564465145,
1.4627807665240167,
2.6259243881723564
],
[
2.156886955342612,
4.944633327442661,
1.498594056253829
],
[
1.526644080595572,
3.2561426930353594e-17,
-0.8167303067712242
],
[
4.120468763110092,
3.481852560918644,
-4.7048515834530775
],
[
0.7708230716424963,
1.034723859367306,
1.4408336134619089
],
[
2.912707964295688,
3.909909468075355,
-0.7589698639793038
]
] |
[
[
5.160510291637052,
0,
-2.760790944763326
],
[
-1.4769792556988672,
4.944633327442661,
-2.7607909457540694
],
[
0,
0,
6.20344564
]
] |
[
19,
19,
19,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.259849
| 1.9303
| 0.049822
| 139
| 139
|
[
"K",
"Al",
"H"
] |
mp-1217365
|
mp-1217365
|
ThZr2U2O10
|
# generated using pymatgen
data_ThZr2U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.50643753
_cell_length_b 15.50643753
_cell_length_c 15.50643720
_cell_angle_alpha 14.07848214
_cell_angle_beta 14.07848214
_cell_angle_gamma 14.07848292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThZr2U2O10
_chemical_formula_sum 'Th1 Zr2 U2 O10'
_cell_volume 192.02359182
_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 0.99677400 0.99677400 0.99677400 1
Zr Zr1 1 0.59595500 0.59595500 0.59595500 1
Zr Zr2 1 0.20212200 0.20212200 0.20212200 1
U U3 1 0.80320100 0.80320100 0.80320100 1
U U4 1 0.40185700 0.40185700 0.40185700 1
O O5 1 0.05123400 0.05123400 0.05123400 1
O O6 1 0.85417300 0.85417300 0.85417300 1
O O7 1 0.45304200 0.45304200 0.45304200 1
O O8 1 0.64444900 0.64444900 0.64444900 1
O O9 1 0.24843500 0.24843500 0.24843500 1
O O10 1 0.34900900 0.34900900 0.34900900 1
O O11 1 0.15389800 0.15389800 0.15389800 1
O O12 1 0.75231100 0.75231100 0.75231100 1
O O13 1 0.94378500 0.94378500 0.94378500 1
O O14 1 0.54975400 0.54975400 0.54975400 1
|
# generated using pymatgen
data_ThZr2U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80059988
_cell_length_b 3.80059988
_cell_length_c 46.05119690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThZr2U2O10
_chemical_formula_sum 'Th3 Zr6 U6 O30'
_cell_volume 576.07078850
_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
Th Th0 1 0.66666667 0.33333333 0.33010733 1.0
Th Th1 1 0.33333333 0.66666667 0.66344067 1.0
Th Th2 1 0.00000000 0.00000000 0.99677400 1.0
Zr Zr3 1 0.33333333 0.66666667 0.26262167 1.0
Zr Zr4 1 0.00000000 0.00000000 0.20212200 1.0
Zr Zr5 1 0.00000000 0.00000000 0.59595500 1.0
Zr Zr6 1 0.66666667 0.33333333 0.53545533 1.0
Zr Zr7 1 0.66666667 0.33333333 0.92928833 1.0
Zr Zr8 1 0.33333333 0.66666667 0.86878867 1.0
U U9 1 0.66666667 0.33333333 0.13653433 1.0
U U10 1 0.33333333 0.66666667 0.06852367 1.0
U U11 1 0.33333333 0.66666667 0.46986767 1.0
U U12 1 0.00000000 0.00000000 0.40185700 1.0
U U13 1 0.00000000 0.00000000 0.80320100 1.0
U U14 1 0.66666667 0.33333333 0.73519033 1.0
O O15 1 0.00000000 0.00000000 0.05123400 1.0
O O16 1 0.66666667 0.33333333 0.18750633 1.0
O O17 1 0.33333333 0.66666667 0.11970867 1.0
O O18 1 0.33333333 0.66666667 0.31111567 1.0
O O19 1 0.00000000 0.00000000 0.24843500 1.0
O O20 1 0.33333333 0.66666667 0.01567567 1.0
O O21 1 0.00000000 0.00000000 0.15389800 1.0
O O22 1 0.66666667 0.33333333 0.08564433 1.0
O O23 1 0.66666667 0.33333333 0.27711833 1.0
O O24 1 0.33333333 0.66666667 0.21642067 1.0
O O25 1 0.66666667 0.33333333 0.38456733 1.0
O O26 1 0.33333333 0.66666667 0.52083967 1.0
O O27 1 0.00000000 0.00000000 0.45304200 1.0
O O28 1 0.00000000 0.00000000 0.64444900 1.0
O O29 1 0.66666667 0.33333333 0.58176833 1.0
O O30 1 0.00000000 0.00000000 0.34900900 1.0
O O31 1 0.66666667 0.33333333 0.48723133 1.0
O O32 1 0.33333333 0.66666667 0.41897767 1.0
O O33 1 0.33333333 0.66666667 0.61045167 1.0
O O34 1 0.00000000 0.00000000 0.54975400 1.0
O O35 1 0.33333333 0.66666667 0.71790067 1.0
O O36 1 0.00000000 0.00000000 0.85417300 1.0
O O37 1 0.66666667 0.33333333 0.78637533 1.0
O O38 1 0.66666667 0.33333333 0.97778233 1.0
O O39 1 0.33333333 0.66666667 0.91510167 1.0
O O40 1 0.66666667 0.33333333 0.68234233 1.0
O O41 1 0.33333333 0.66666667 0.82056467 1.0
O O42 1 0.00000000 0.00000000 0.75231100 1.0
O O43 1 0.00000000 0.00000000 0.94378500 1.0
O O44 1 0.66666667 0.33333333 0.88308733 1.0
|
[
[
5.611012973397646,
3.2724501582303223,
1.0785856916530547
],
[
3.35473360717795,
1.9565448477269194,
3.8446017437018773
],
[
1.137779641332016,
0.6635748633911293,
6.292141479960251
],
[
4.521357129345231,
2.6369420144794646,
9.903151376809811
],
[
2.262122447466184,
1.3193131073201776,
12.693101019724654
],
[
0.2884050333165341,
0.1682033353666652,
13.170792258229602
],
[
4.808287319418431,
2.804285193038812,
7.579450436576367
],
[
2.5502516513211786,
1.4873555736656274,
10.35968987976842
],
[
3.627714707339015,
2.1157526500705006,
1.6338673523560205
],
[
1.398483515868235,
0.8156223527699862,
4.180834063240641
],
[
1.9646319294369028,
1.1458109433771417,
15.102324657986001
],
[
0.8663184177957599,
0.5052534821848585,
8.490567167432157
],
[
4.234888531432156,
2.469868045302558,
12.223114118088954
],
[
5.312728742019853,
3.0984850854711348,
3.4942372086041367
],
[
3.094660199982392,
1.8048650589679838,
5.950803327703407
]
] |
[
[
3.771952588466323,
0,
0.4657597371277007
],
[
1.8572200960114478,
3.2830412493005663,
0.4657597371277007
],
[
0,
0,
15.5064372
]
] |
[
90,
40,
40,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.83119
| 0
| 0.067993
| 160
| 160
|
[
"O",
"Th",
"U",
"Zr"
] |
mp-1218537
|
mp-1218537
|
SrAgGe
|
# generated using pymatgen
data_SrAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06729398
_cell_length_b 6.06729398
_cell_length_c 14.95600351
_cell_angle_alpha 77.47337315
_cell_angle_beta 77.47337315
_cell_angle_gamma 45.89860706
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgGe
_chemical_formula_sum 'Sr5 Ag5 Ge5'
_cell_volume 384.23990405
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.23646800 0.23646800 0.18678500 1
Sr Sr1 1 0.76215500 0.76215500 0.81092300 1
Sr Sr2 1 0.61653900 0.61653900 0.58098100 1
Sr Sr3 1 0.38256400 0.38256400 0.42133800 1
Sr Sr4 1 0.00038100 0.00038100 0.99793400 1
Ag Ag5 1 0.91225700 0.91225700 0.59110600 1
Ag Ag6 1 0.08922700 0.08922700 0.40946600 1
Ag Ag7 1 0.52695700 0.52695700 0.20347000 1
Ag Ag8 1 0.46828300 0.46828300 0.80478500 1
Ag Ag9 1 0.70637500 0.70637500 0.03184400 1
Ge Ge10 1 0.29932400 0.29932400 0.96606400 1
Ge Ge11 1 0.92257300 0.92257300 0.25945000 1
Ge Ge12 1 0.07586100 0.07586100 0.73963200 1
Ge Ge13 1 0.69861600 0.69861600 0.34334500 1
Ge Ge14 1 0.30241800 0.30241800 0.65287700 1
|
# generated using pymatgen
data_SrAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17413799
_cell_length_b 4.73147600
_cell_length_c 14.95600351
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.62321534
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgGe
_chemical_formula_sum 'Sr10 Ag10 Ge10'
_cell_volume 768.47980678
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23646800 0.00000000 0.81321500 1.0
Sr Sr1 1 0.76215500 0.00000000 0.18907700 1.0
Sr Sr2 1 0.11653900 0.50000000 0.41901900 1.0
Sr Sr3 1 0.88256400 0.50000000 0.57866200 1.0
Sr Sr4 1 0.00038100 0.00000000 0.00206600 1.0
Sr Sr5 1 0.73646800 0.50000000 0.81321500 1.0
Sr Sr6 1 0.26215500 0.50000000 0.18907700 1.0
Sr Sr7 1 0.61653900 0.00000000 0.41901900 1.0
Sr Sr8 1 0.38256400 0.00000000 0.57866200 1.0
Sr Sr9 1 0.50038100 0.50000000 0.00206600 1.0
Ag Ag10 1 0.91225700 0.00000000 0.40889400 1.0
Ag Ag11 1 0.08922700 0.00000000 0.59053400 1.0
Ag Ag12 1 0.02695700 0.50000000 0.79653000 1.0
Ag Ag13 1 0.96828300 0.50000000 0.19521500 1.0
Ag Ag14 1 0.20637500 0.50000000 0.96815600 1.0
Ag Ag15 1 0.41225700 0.50000000 0.40889400 1.0
Ag Ag16 1 0.58922700 0.50000000 0.59053400 1.0
Ag Ag17 1 0.52695700 0.00000000 0.79653000 1.0
Ag Ag18 1 0.46828300 0.00000000 0.19521500 1.0
Ag Ag19 1 0.70637500 0.00000000 0.96815600 1.0
Ge Ge20 1 0.79932400 0.50000000 0.03393600 1.0
Ge Ge21 1 0.92257300 0.00000000 0.74055000 1.0
Ge Ge22 1 0.07586100 0.00000000 0.26036800 1.0
Ge Ge23 1 0.19861600 0.50000000 0.65665500 1.0
Ge Ge24 1 0.80241800 0.50000000 0.34712300 1.0
Ge Ge25 1 0.29932400 0.00000000 0.03393600 1.0
Ge Ge26 1 0.42257300 0.50000000 0.74055000 1.0
Ge Ge27 1 0.57586100 0.50000000 0.26036800 1.0
Ge Ge28 1 0.69861600 0.00000000 0.65665500 1.0
Ge Ge29 1 0.30241800 0.00000000 0.34712300 1.0
|
[
[
1.8568217950257004,
1.8822727702259585,
3.3475765595738367
],
[
5.029740259661419,
3.677196719882214,
13.398315232403704
],
[
3.2910326786148123,
1.028543287033832,
9.31775562565209
],
[
3.585456180210334,
4.50010989762226,
7.490647540265885
],
[
0.004662385741234303,
0.0072131506568868685,
14.841548385154642
],
[
5.5531938861329015,
3.2325314270485275,
10.14991166384388
],
[
1.3277521117153668,
2.279444112492141,
6.630831771438787
],
[
4.1031742184074425,
4.107822920409783,
4.277837392930128
],
[
2.759226745301088,
1.4307317517277716,
12.617991222838663
],
[
4.527423868778708,
3.0722600872228942,
1.6450653410560108
],
[
2.3604648560265518,
2.4078204932015126,
15.092593515417546
],
[
6.288938916823881,
4.952978489860981,
5.584088327482034
],
[
0.5945384975592295,
0.6009815692239885,
11.180945860430015
],
[
3.836873117320058,
1.4350131770409826,
5.930425899986353
],
[
3.0535766029573863,
4.106003038073805,
10.791340150687024
]
] |
[
[
4.671216672980273,
0,
0.7527283035801002
],
[
2.2106228441937392,
5.531557252213505,
1.1519883879437331
],
[
0,
0,
14.870481818249603
]
] |
[
38,
38,
38,
38,
38,
47,
47,
47,
47,
47,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.412169
| 0
| 0.0176
| 8
| 8
|
[
"Ag",
"Ge",
"Sr"
] |
mp-1226120
|
mp-1226120
|
CoNiSb6
|
# generated using pymatgen
data_CoNiSb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92611876
_cell_length_b 7.92611876
_cell_length_c 9.16181319
_cell_angle_alpha 54.84821793
_cell_angle_beta 54.84821793
_cell_angle_gamma 70.61647251
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiSb6
_chemical_formula_sum 'Co2 Ni2 Sb12'
_cell_volume 384.78296082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.50000000 1
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Ni Ni2 1 0.00000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1
Sb Sb4 1 0.66691000 0.66691000 0.49299000 1
Sb Sb5 1 0.33309000 0.33309000 0.50701000 1
Sb Sb6 1 0.66385400 0.66385400 0.17739300 1
Sb Sb7 1 0.33614600 0.33614600 0.82260700 1
Sb Sb8 1 0.16218300 0.84340500 0.66257900 1
Sb Sb9 1 0.83781700 0.15659500 0.33742100 1
Sb Sb10 1 0.84340500 0.16218300 0.66257900 1
Sb Sb11 1 0.15659500 0.83781700 0.33742100 1
Sb Sb12 1 0.82478600 0.49393000 0.83780100 1
Sb Sb13 1 0.17521400 0.50607000 0.16219900 1
Sb Sb14 1 0.50607000 0.17521400 0.16219900 1
Sb Sb15 1 0.49393000 0.82478600 0.83780100 1
|
# generated using pymatgen
data_CoNiSb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93629000
_cell_length_b 9.16219600
_cell_length_c 9.16181319
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87173316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiSb6
_chemical_formula_sum 'Co4 Ni4 Sb24'
_cell_volume 769.56592136
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.75000000 0.75000000 0.50000000 1.0
Co Co1 1 0.75000000 0.25000000 0.50000000 1.0
Co Co2 1 0.25000000 0.25000000 0.50000000 1.0
Co Co3 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni4 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni5 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni6 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.00000000 1.0
Sb Sb8 1 0.83309000 0.50000000 0.49299000 1.0
Sb Sb9 1 0.66691000 0.00000000 0.50701000 1.0
Sb Sb10 1 0.33614600 0.00000000 0.17739300 1.0
Sb Sb11 1 0.16385400 0.50000000 0.82260700 1.0
Sb Sb12 1 0.99720600 0.84061100 0.66257900 1.0
Sb Sb13 1 0.50279400 0.65938900 0.33742100 1.0
Sb Sb14 1 0.49720600 0.65938900 0.66257900 1.0
Sb Sb15 1 0.00279400 0.84061100 0.33742100 1.0
Sb Sb16 1 0.84064200 0.33457200 0.83780100 1.0
Sb Sb17 1 0.65935800 0.16542800 0.16219900 1.0
Sb Sb18 1 0.65935800 0.83457200 0.16219900 1.0
Sb Sb19 1 0.84064200 0.66542800 0.83780100 1.0
Sb Sb20 1 0.33309000 0.00000000 0.49299000 1.0
Sb Sb21 1 0.16691000 0.50000000 0.50701000 1.0
Sb Sb22 1 0.83614600 0.50000000 0.17739300 1.0
Sb Sb23 1 0.66385400 0.00000000 0.82260700 1.0
Sb Sb24 1 0.49720600 0.34061100 0.66257900 1.0
Sb Sb25 1 0.00279400 0.15938900 0.33742100 1.0
Sb Sb26 1 0.99720600 0.15938900 0.66257900 1.0
Sb Sb27 1 0.50279400 0.34061100 0.33742100 1.0
Sb Sb28 1 0.34064200 0.83457200 0.83780100 1.0
Sb Sb29 1 0.15935800 0.66542800 0.16219900 1.0
Sb Sb30 1 0.15935800 0.33457200 0.16219900 1.0
Sb Sb31 1 0.34064200 0.16542800 0.83780100 1.0
|
[
[
0,
0,
3.9731536314782194
],
[
1.8758170157208234,
3.239245999675837,
1.3321207364367762
],
[
3.7372018524302146,
3.5133974873697926e-16,
-1.3187729006914548
],
[
-1.8613848367093906,
3.239245999675836,
6.624047268606451
],
[
1.8943782592722966,
1.0359108706963334,
2.6160511403891347
],
[
1.8572557721693503,
5.44258112865534,
0.04819033248441848
],
[
-0.619277911680517,
5.450011958978598,
-1.7016756935879171
],
[
4.370911943122164,
1.0284800403730756,
4.36591716646147
],
[
-1.8999447132256018,
5.343214018369285,
2.6709302402946884
],
[
5.651578744667249,
1.1352779809823899,
-0.0066887674211344615
],
[
4.3785205983599225,
3.2780132957999566,
1.7171908073428195
],
[
-0.6268865669182748,
3.200478703551717,
0.9470506655307331
],
[
1.315912693317186,
4.292564578374428,
3.570416801753567
],
[
2.435721338124461,
2.1859274209772463,
-0.9061753288800141
],
[
3.6769719672311187,
4.329375369914743,
-2.6537784879236774
],
[
0.07466206421052853,
2.1491166294369313,
5.318019960797232
]
] |
[
[
7.474403704860429,
0,
-2.6375458013829096
],
[
-3.7227696734187816,
6.4784919993516725,
-2.644519988699976
],
[
0,
0,
7.946307262956439
]
] |
[
27,
27,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.301164
| 0
| 0.007232
| 12
| 12
|
[
"Co",
"Ni",
"Sb"
] |
mp-1207863
|
mp-1207863
|
V(AgO)4
|
# generated using pymatgen
data_V(AgO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00026509
_cell_length_b 6.00026509
_cell_length_c 6.00026509
_cell_angle_alpha 98.49003065
_cell_angle_beta 98.49003065
_cell_angle_gamma 134.80736023
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(AgO)4
_chemical_formula_sum 'V1 Ag4 O4'
_cell_volume 141.50240240
_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
V V0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.55578100 0.81577900 0.41037700 1
Ag Ag2 1 0.40540200 0.14540400 0.58962300 1
Ag Ag3 1 0.85459600 0.44421900 0.25999800 1
Ag Ag4 1 0.18422100 0.59459800 0.74000200 1
O O5 1 0.37356000 0.30659500 0.25500400 1
O O6 1 0.05159100 0.11855600 0.74499600 1
O O7 1 0.88144400 0.62644000 0.93303500 1
O O8 1 0.69340500 0.94840900 0.06696500 1
|
# generated using pymatgen
data_V(AgO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83425400
_cell_length_b 7.83425400
_cell_length_c 4.61103600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(AgO)4
_chemical_formula_sum 'V2 Ag8 O8'
_cell_volume 283.00480518
_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 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.33518750 0.07518950 0.51940850 1.0
Ag Ag3 1 0.66481250 0.92481050 0.51940850 1.0
Ag Ag4 1 0.42481050 0.83518750 0.98059150 1.0
Ag Ag5 1 0.57518950 0.16481250 0.98059150 1.0
Ag Ag6 1 0.83518750 0.57518950 0.01940850 1.0
Ag Ag7 1 0.16481250 0.42481050 0.01940850 1.0
Ag Ag8 1 0.92481050 0.33518750 0.48059150 1.0
Ag Ag9 1 0.07518950 0.66481250 0.48059150 1.0
O O10 1 0.59401950 0.66098450 0.28742450 1.0
O O11 1 0.40598050 0.33901550 0.28742450 1.0
O O12 1 0.83901550 0.09401950 0.21257550 1.0
O O13 1 0.16098450 0.90598050 0.21257550 1.0
O O14 1 0.09401950 0.16098450 0.78742450 1.0
O O15 1 0.90598050 0.83901550 0.78742450 1.0
O O16 1 0.33901550 0.59401950 0.71257550 1.0
O O17 1 0.66098450 0.40598050 0.71257550 1.0
|
[
[
0,
0,
0
],
[
2.5993261060671973,
2.2733466435142886,
5.52200731656342
],
[
3.621031265425622,
3.2663074879655176,
3.067073889254006
],
[
1.3376563327467466,
1.4402989948764866,
3.019082574414078
],
[
5.213194361074923,
4.09935513660332,
5.707544818530157
],
[
0.7624113219754216,
1.4126339621438766,
0.7191115012529758
],
[
3.176020648860739,
4.127020169335929,
6.920267798467155
],
[
4.937870529001383,
5.16869119256526,
3.5851566121369056
],
[
3.8949055654769458,
0.37096293891454535,
6.091172686904626
]
] |
[
[
4.257069355293449,
0,
1.7717261396657213
],
[
2.128534677363795,
5.539654131479806,
0.8858630697151081
],
[
0,
0,
6.000265090000001
]
] |
[
23,
47,
47,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.062074
| 0
| 0.045432
| 82
| 82
|
[
"Ag",
"O",
"V"
] |
mp-1187299
|
mp-1187299
|
Tb3In
|
# generated using pymatgen
data_Tb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94638399
_cell_length_b 6.94638399
_cell_length_c 5.52701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3In
_chemical_formula_sum 'Tb6 In2'
_cell_volume 230.96127267
_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 0.82736500 0.17263500 0.75000000 1
Tb Tb1 1 0.34527100 0.17263500 0.75000000 1
Tb Tb2 1 0.82736500 0.65472900 0.75000000 1
Tb Tb3 1 0.17263500 0.82736500 0.25000000 1
Tb Tb4 1 0.65472900 0.82736500 0.25000000 1
Tb Tb5 1 0.17263500 0.34527100 0.25000000 1
In In6 1 0.66666700 0.33333300 0.25000000 1
In In7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Tb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94638399
_cell_length_b 6.94638399
_cell_length_c 5.52701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3In
_chemical_formula_sum 'Tb6 In2'
_cell_volume 230.96127233
_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 0.82736500 0.17263500 0.75000000 1.0
Tb Tb1 1 0.34527000 0.17263500 0.75000000 1.0
Tb Tb2 1 0.82736500 0.65473000 0.75000000 1.0
Tb Tb3 1 0.17263500 0.82736500 0.25000000 1.0
Tb Tb4 1 0.65473000 0.82736500 0.25000000 1.0
Tb Tb5 1 0.17263500 0.34527000 0.25000000 1.0
In In6 1 0.66666667 0.33333333 0.25000000 1.0
In In7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.3817547500000005,
1.0385281387698235,
1.7987834989016733
],
[
1.3817547500000016,
3.9386827107401627,
3.4731885169959957
],
[
1.3817547500000011,
1.0385281387698235,
5.147593542176733
],
[
4.145264250000002,
4.97721686525499,
1.6744084887487076
],
[
4.145264250000001,
2.0770622932846505,
0.0000034706543854984663
],
[
4.145264250000002,
4.97721686525499,
-1.6744015545263529
],
[
4.145264250000001,
2.005248334674938,
3.473191992550128
],
[
1.3817547500000016,
4.010496669349876,
-4.8997458332724626e-9
]
] |
[
[
5.527019,
0,
3.3843230635883025e-16
],
[
2.3031693023135575e-15,
6.015745004024813,
-3.4731920023496192
],
[
0,
0,
6.94638399
]
] |
[
65,
65,
65,
65,
65,
65,
49,
49
] |
[
1,
1,
1
] | -0.254338
| 0
| 0.007942
| 194
| 194
|
[
"In",
"Tb"
] |
mp-9277
|
mp-9277
|
Ce2CrN3
|
# generated using pymatgen
data_Ce2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79330193
_cell_length_b 6.79330193
_cell_length_c 6.79330193
_cell_angle_alpha 150.47018700
_cell_angle_beta 148.03161657
_cell_angle_gamma 44.07418802
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CrN3
_chemical_formula_sum 'Ce2 Cr1 N3'
_cell_volume 81.57658796
_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 0.64706200 0.64706200 0.00000000 1
Ce Ce1 1 0.35293800 0.35293800 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.83623100 0.83623100 0.00000000 1
N N4 1 0.16376900 0.16376900 0.00000000 1
N N5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46259400
_cell_length_b 3.74137200
_cell_length_c 12.59398201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CrN3
_chemical_formula_sum 'Ce4 Cr2 N6'
_cell_volume 163.15317617
_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
Ce Ce0 1 0.00000000 0.00000000 0.35293800 1.0
Ce Ce1 1 0.50000000 0.50000000 0.14706200 1.0
Ce Ce2 1 0.50000000 0.50000000 0.85293800 1.0
Ce Ce3 1 0.00000000 0.00000000 0.64706200 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.16376900 1.0
N N7 1 0.50000000 0.50000000 0.33623100 1.0
N N8 1 0.00000000 0.50000000 0.00000000 1.0
N N9 1 0.50000000 0.50000000 0.66376900 1.0
N N10 1 0.00000000 0.00000000 0.83623100 1.0
N N11 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.0858928199112818,
1.2657971851252823,
4.120155851640548
],
[
1.9908311936868066,
2.3206604508484077,
0.7604221962608073
],
[
0,
0,
0
],
[
0.5038720149829458,
0.5873505805857754,
1.911819650100929
],
[
2.5728519986151426,
2.9991070553879142,
2.968758397800428
],
[
-0.13576699085542374,
1.7932288179868447,
-0.5151347827558795
]
] |
[
[
3.348257995308935,
0,
-0.8824543165868863
],
[
-0.27153398171084747,
3.5864576359736895,
-1.030269565511759
],
[
0,
0,
6.79330193
]
] |
[
58,
58,
24,
7,
7,
7
] |
[
1,
1,
1
] | -1.443232
| 0
| 0
| 71
| 71
|
[
"Ce",
"Cr",
"N"
] |
mp-1105852
|
mp-1105852
|
Sc3As2
|
# generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35425400
_cell_length_b 10.35425400
_cell_length_c 3.86413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 414.27581706
_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 0.14032800 0.81165900 0.50000000 1
Sc Sc1 1 0.85967200 0.18834100 0.50000000 1
Sc Sc2 1 0.18834100 0.14032800 0.50000000 1
Sc Sc3 1 0.81165900 0.85967200 0.50000000 1
Sc Sc4 1 0.39662800 0.71997700 0.00000000 1
Sc Sc5 1 0.60337200 0.28002300 0.00000000 1
Sc Sc6 1 0.28002300 0.39662800 0.00000000 1
Sc Sc7 1 0.71997700 0.60337200 0.00000000 1
Sc Sc8 1 0.00000000 0.50000000 0.50000000 1
Sc Sc9 1 0.50000000 0.00000000 0.50000000 1
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1
Sc Sc11 1 0.00000000 0.00000000 0.00000000 1
As As12 1 0.25410800 0.58274900 0.50000000 1
As As13 1 0.74589200 0.41725100 0.50000000 1
As As14 1 0.41725100 0.25410800 0.50000000 1
As As15 1 0.58274900 0.74589200 0.50000000 1
As As16 1 0.27807300 0.95577800 0.00000000 1
As As17 1 0.72192700 0.04422200 0.00000000 1
As As18 1 0.04422200 0.27807300 0.00000000 1
As As19 1 0.95577800 0.72192700 0.00000000 1
|
# generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35425400
_cell_length_b 10.35425400
_cell_length_c 3.86413200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 414.27581706
_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 0.81165900 0.14032800 0.50000000 1.0
Sc Sc1 1 0.18834100 0.85967200 0.50000000 1.0
Sc Sc2 1 0.14032800 0.18834100 0.50000000 1.0
Sc Sc3 1 0.85967200 0.81165900 0.50000000 1.0
Sc Sc4 1 0.71997700 0.39662800 0.00000000 1.0
Sc Sc5 1 0.28002300 0.60337200 0.00000000 1.0
Sc Sc6 1 0.39662800 0.28002300 0.00000000 1.0
Sc Sc7 1 0.60337200 0.71997700 0.00000000 1.0
Sc Sc8 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.00000000 0.00000000 0.00000000 1.0
As As12 1 0.58274900 0.25410800 0.50000000 1.0
As As13 1 0.41725100 0.74589200 0.50000000 1.0
As As14 1 0.25410800 0.41725100 0.50000000 1.0
As As15 1 0.74589200 0.58274900 0.50000000 1.0
As As16 1 0.95577800 0.27807300 0.00000000 1.0
As As17 1 0.04422200 0.72192700 0.00000000 1.0
As As18 1 0.27807300 0.04422200 0.00000000 1.0
As As19 1 0.72192700 0.95577800 0.00000000 1.0
|
[
[
1.932066,
1.4529917553120002,
8.404123447385999
],
[
1.9320659999999996,
8.901262244687999,
1.9501305526140007
],
[
1.9320659999999998,
1.950130552614,
1.4529917553120002
],
[
1.9320659999999996,
8.404123447385999,
8.901262244688
],
[
-2.514681811156276e-16,
4.106787055511999,
7.4548247321579995
],
[
3.8641319999999997,
6.247466944488,
2.8994292678420006
],
[
-1.7753883861084292e-16,
2.899429267842,
4.106787055512
],
[
3.8641319999999997,
7.4548247321579995,
6.247466944488
],
[
1.932066,
2.1500239868492175e-33,
5.177127
],
[
1.9320659999999998,
5.177127,
4.3531252259853845e-16
],
[
1.9320659999999998,
5.177127,
5.177127
],
[
0,
0,
0
],
[
1.9320659999999998,
2.6310987754319997,
6.033931164246
],
[
1.9320659999999996,
7.723155224567999,
4.320322835754
],
[
1.9320659999999998,
4.320322835753999,
2.631098775432
],
[
1.9320659999999996,
6.033931164245998,
7.723155224568
],
[
-1.763025089690237e-16,
2.8792384725419997,
9.896368179611999
],
[
3.8641319999999997,
7.475015527457999,
0.4578858203880007
],
[
-2.80374202156562e-17,
0.45788582038799996,
2.879238472542
],
[
-6.059777807172775e-16,
9.896368179611999,
7.475015527458
]
] |
[
[
3.864132,
0,
2.36609844264143e-16
],
[
-6.340152009329339e-16,
10.354254,
6.340152009329339e-16
],
[
0,
0,
10.354254
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.124721
| 0
| 0.041367
| 83
| 83
|
[
"As",
"Sc"
] |
mp-1223140
|
mp-1223140
|
LaCe(CoNi)5
|
# generated using pymatgen
data_LaCe(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01072100
_cell_length_b 4.93919135
_cell_length_c 8.46597129
_cell_angle_alpha 89.99999845
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(CoNi)5
_chemical_formula_sum 'La1 Ce1 Co5 Ni5'
_cell_volume 167.70850796
_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 0.00000000 0.49997600 0.50000000 1
Ce Ce1 1 0.00000000 0.00001100 0.00000000 1
Co Co2 1 0.00000000 0.99999900 0.33050700 1
Co Co3 1 0.00000000 0.49995900 0.84552200 1
Co Co4 1 0.00000000 0.49995900 0.15447800 1
Co Co5 1 0.00000000 0.99999900 0.66949300 1
Co Co6 1 0.50000000 0.99998600 0.50000000 1
Ni Ni7 1 0.50000000 0.49998100 0.00000000 1
Ni Ni8 1 0.50000000 0.24780900 0.24659900 1
Ni Ni9 1 0.50000000 0.75215600 0.75340600 1
Ni Ni10 1 0.50000000 0.75215600 0.24659400 1
Ni Ni11 1 0.50000000 0.24780900 0.75340100 1
|
# generated using pymatgen
data_LaCe(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01072100
_cell_length_b 4.93919135
_cell_length_c 8.46597129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(CoNi)5
_chemical_formula_sum 'La1 Ce1 Co5 Ni5'
_cell_volume 167.70850783
_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 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.33050700 1.0
Co Co3 1 0.00000000 0.00000000 0.84552200 1.0
Co Co4 1 0.00000000 0.00000000 0.15447800 1.0
Co Co5 1 0.00000000 0.50000000 0.66949300 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.74783300 0.24659900 1.0
Ni Ni9 1 0.50000000 0.25216700 0.75340100 1.0
Ni Ni10 1 0.50000000 0.25216700 0.24659900 1.0
Ni Ni11 1 0.50000000 0.74783300 0.75340100 1.0
|
[
[
-1.512118634109922e-16,
2.4694771344075988,
4.232985711805785
],
[
-3.3268206824345854e-21,
0.00005433110484999998,
1.4697978159162335e-12
],
[
-3.024379414194457e-16,
4.939186410808648,
2.7980629067618796
],
[
-1.5120672196084662e-16,
2.469393168154649,
7.158165043866894
],
[
-1.5120672196084662e-16,
2.469393168154649,
1.3078063797401334
],
[
-3.024379414194457e-16,
4.939186410808648,
5.66790865047382
],
[
2.0053604999999997,
4.939122201321098,
4.232985778616113
],
[
2.0053605,
2.469501830364349,
6.680645301366695e-8
],
[
2.0053605,
1.2239760692521495,
2.0877000872544493
],
[
2.0053604999999997,
3.7150424090505987,
6.378313666215308
],
[
2.0053604999999997,
3.7150424090505987,
2.0876578247878284
],
[
2.0053605,
1.2239760692521495,
6.378271268969029
]
] |
[
[
4.010721,
0,
2.455858317461536e-16
],
[
-3.024382438576896e-16,
4.939191349999998,
1.3361798326511214e-7
],
[
0,
0,
8.46597129
]
] |
[
57,
58,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.154999
| 0
| 0.064421
| 47
| 47
|
[
"Ce",
"Co",
"La",
"Ni"
] |
mp-753069
|
mp-753069
|
LaBi5O9
|
# generated using pymatgen
data_LaBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59942206
_cell_length_b 9.59942206
_cell_length_c 6.99842065
_cell_angle_alpha 81.56807226
_cell_angle_beta 81.56807226
_cell_angle_gamma 23.84301714
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBi5O9
_chemical_formula_sum 'La1 Bi5 O9'
_cell_volume 257.74384699
_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 0.50762900 0.50762900 0.48952900 1
Bi Bi1 1 0.66447200 0.66447200 0.08747200 1
Bi Bi2 1 0.83723000 0.83723000 0.40230600 1
Bi Bi3 1 0.33064000 0.33064000 0.87446600 1
Bi Bi4 1 0.17381000 0.17381000 0.61483900 1
Bi Bi5 1 0.99675500 0.99675500 0.98178700 1
O O6 1 0.63972000 0.63972000 0.41043200 1
O O7 1 0.95482900 0.95482900 0.36050100 1
O O8 1 0.84550100 0.84550100 0.04068400 1
O O9 1 0.54934300 0.54934300 0.10969100 1
O O10 1 0.74486000 0.74486000 0.69072300 1
O O11 1 0.35734300 0.35734300 0.53920300 1
O O12 1 0.44601100 0.44601100 0.83619000 1
O O13 1 0.05334800 0.05334800 0.66822500 1
O O14 1 0.15014800 0.15014800 0.94065100 1
|
# generated using pymatgen
data_LaBi5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.78475401
_cell_length_b 3.96593400
_cell_length_c 6.99842065
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.61919998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBi5O9
_chemical_formula_sum 'La2 Bi10 O18'
_cell_volume 515.48769410
_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 0.99237100 0.50000000 0.48952900 1.0
La La1 1 0.49237100 0.00000000 0.48952900 1.0
Bi Bi2 1 0.83552800 0.50000000 0.08747200 1.0
Bi Bi3 1 0.66277000 0.50000000 0.40230600 1.0
Bi Bi4 1 0.66936000 0.00000000 0.87446600 1.0
Bi Bi5 1 0.82619000 0.00000000 0.61483900 1.0
Bi Bi6 1 0.50324500 0.50000000 0.98178700 1.0
Bi Bi7 1 0.33552800 0.00000000 0.08747200 1.0
Bi Bi8 1 0.16277000 0.00000000 0.40230600 1.0
Bi Bi9 1 0.16936000 0.50000000 0.87446600 1.0
Bi Bi10 1 0.32619000 0.50000000 0.61483900 1.0
Bi Bi11 1 0.00324500 0.00000000 0.98178700 1.0
O O12 1 0.86028000 0.50000000 0.41043200 1.0
O O13 1 0.54517100 0.50000000 0.36050100 1.0
O O14 1 0.65449900 0.50000000 0.04068400 1.0
O O15 1 0.95065700 0.50000000 0.10969100 1.0
O O16 1 0.75514000 0.50000000 0.69072300 1.0
O O17 1 0.64265700 0.00000000 0.53920300 1.0
O O18 1 0.55398900 0.00000000 0.83619000 1.0
O O19 1 0.94665200 0.00000000 0.66822500 1.0
O O20 1 0.84985200 0.00000000 0.94065100 1.0
O O21 1 0.36028000 0.00000000 0.41043200 1.0
O O22 1 0.04517100 0.00000000 0.36050100 1.0
O O23 1 0.15449900 0.00000000 0.04068400 1.0
O O24 1 0.45065700 0.00000000 0.10969100 1.0
O O25 1 0.25514000 0.00000000 0.69072300 1.0
O O26 1 0.14265700 0.50000000 0.53920300 1.0
O O27 1 0.05398900 0.50000000 0.83619000 1.0
O O28 1 0.44665200 0.50000000 0.66822500 1.0
O O29 1 0.34985200 0.50000000 0.94065100 1.0
|
[
[
1.8045332985791331,
3.3872381498390687,
8.547220931655705
],
[
1.2830295594048833,
0.6052521820826199,
6.077104320941692
],
[
0.544448891130899,
2.783708893873819,
2.5787969455342727
],
[
2.407920662651297,
6.050764297798846,
1.8057594934712928
],
[
3.072733343334013,
4.2543059079419265,
4.95466279408405
],
[
-0.2001205044880413,
6.793359293149232,
-0.9478761994364412
],
[
1.3091050992069602,
2.8399357919852526,
6.20061182272956
],
[
0.09717574850882428,
2.494444129469621,
0.4602755695103632
],
[
0.5907025842612124,
0.2815081371850338,
2.7978788180611365
],
[
1.7249615980297373,
0.758993930684387,
8.170327412961006
],
[
0.8403929961315807,
4.779376291437874,
3.980544228808923
],
[
2.376940020729764,
3.730951531181351,
1.659018842403037
],
[
1.9685284521719044,
5.785918032463718,
-0.27543363362313417
],
[
3.528606935473815,
4.623704035258814,
7.113920432607212
],
[
3.0939613431065043,
6.508723595301341,
5.05520979099205
]
] |
[
[
3.8803947856329506,
0,
-0.819248929950269
],
[
-0.2166583847284807,
6.919381997469137,
-1.0262083179224755
],
[
0,
0,
9.59942206
]
] |
[
57,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.965378
| 1.5123
| 0.052115
| 8
| 8
|
[
"Bi",
"La",
"O"
] |
mp-569911
|
mp-569911
|
Cr2B2Ir
|
# generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24962440
_cell_length_b 5.24962440
_cell_length_c 13.46289800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.04787936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B2Ir
_chemical_formula_sum 'Cr8 B8 Ir4'
_cell_volume 196.34660346
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.82528300 0.17471700 0.94150800 1
Cr Cr1 1 0.00161800 0.99838200 0.75000000 1
Cr Cr2 1 0.99838200 0.00161800 0.25000000 1
Cr Cr3 1 0.26876400 0.73123600 0.25000000 1
Cr Cr4 1 0.73123600 0.26876400 0.75000000 1
Cr Cr5 1 0.17471700 0.82528300 0.05849200 1
Cr Cr6 1 0.17471700 0.82528300 0.44150800 1
Cr Cr7 1 0.82528300 0.17471700 0.55849200 1
B B8 1 0.79813100 0.20186900 0.36972000 1
B B9 1 0.79813100 0.20186900 0.13028000 1
B B10 1 0.20186900 0.79813100 0.63028000 1
B B11 1 0.63517500 0.36482500 0.31832700 1
B B12 1 0.36482500 0.63517500 0.68167300 1
B B13 1 0.63517500 0.36482500 0.18167300 1
B B14 1 0.20186900 0.79813100 0.86972000 1
B B15 1 0.36482500 0.63517500 0.81832700 1
Ir Ir16 1 0.44385400 0.55614600 0.41100400 1
Ir Ir17 1 0.44385400 0.55614600 0.08899600 1
Ir Ir18 1 0.55614600 0.44385400 0.91100400 1
Ir Ir19 1 0.55614600 0.44385400 0.58899600 1
|
# generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88976800
_cell_length_b 10.09373401
_cell_length_c 13.46289800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B2Ir
_chemical_formula_sum 'Cr16 B16 Ir8'
_cell_volume 392.69320766
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.17471700 0.44150800 1.0
Cr Cr1 1 0.50000000 0.49838200 0.25000000 1.0
Cr Cr2 1 0.00000000 0.00161800 0.75000000 1.0
Cr Cr3 1 0.50000000 0.23123600 0.75000000 1.0
Cr Cr4 1 0.00000000 0.26876400 0.25000000 1.0
Cr Cr5 1 0.50000000 0.32528300 0.55849200 1.0
Cr Cr6 1 0.50000000 0.32528300 0.94150800 1.0
Cr Cr7 1 0.00000000 0.17471700 0.05849200 1.0
Cr Cr8 1 0.50000000 0.67471700 0.44150800 1.0
Cr Cr9 1 0.00000000 0.99838200 0.25000000 1.0
Cr Cr10 1 0.50000000 0.50161800 0.75000000 1.0
Cr Cr11 1 0.00000000 0.73123600 0.75000000 1.0
Cr Cr12 1 0.50000000 0.76876400 0.25000000 1.0
Cr Cr13 1 0.00000000 0.82528300 0.55849200 1.0
Cr Cr14 1 0.00000000 0.82528300 0.94150800 1.0
Cr Cr15 1 0.50000000 0.67471700 0.05849200 1.0
B B16 1 0.00000000 0.20186900 0.86972000 1.0
B B17 1 0.00000000 0.20186900 0.63028000 1.0
B B18 1 0.50000000 0.29813100 0.13028000 1.0
B B19 1 0.00000000 0.36482500 0.81832700 1.0
B B20 1 0.50000000 0.13517500 0.18167300 1.0
B B21 1 0.00000000 0.36482500 0.68167300 1.0
B B22 1 0.50000000 0.29813100 0.36972000 1.0
B B23 1 0.50000000 0.13517500 0.31832700 1.0
B B24 1 0.50000000 0.70186900 0.86972000 1.0
B B25 1 0.50000000 0.70186900 0.63028000 1.0
B B26 1 0.00000000 0.79813100 0.13028000 1.0
B B27 1 0.50000000 0.86482500 0.81832700 1.0
B B28 1 0.00000000 0.63517500 0.18167300 1.0
B B29 1 0.50000000 0.86482500 0.68167300 1.0
B B30 1 0.00000000 0.79813100 0.36972000 1.0
B B31 1 0.00000000 0.63517500 0.31832700 1.0
Ir Ir32 1 0.50000000 0.05614600 0.91100400 1.0
Ir Ir33 1 0.50000000 0.05614600 0.58899600 1.0
Ir Ir34 1 0.00000000 0.44385400 0.41100400 1.0
Ir Ir35 1 0.00000000 0.44385400 0.08899600 1.0
Ir Ir36 1 0.00000000 0.55614600 0.91100400 1.0
Ir Ir37 1 0.00000000 0.55614600 0.58899600 1.0
Ir Ir38 1 0.50000000 0.94385400 0.41100400 1.0
Ir Ir39 1 0.50000000 0.94385400 0.08899600 1.0
|
[
[
-1.6240116690611861e-16,
1.7635469249378017,
0.7874718298160001
],
[
1.4448840013791422,
5.030535343122601,
3.365724500000001
],
[
7.977816990825269e-16,
0.01633166162737155,
10.0971735
],
[
1.4448840013791429,
2.334034677420729,
10.0971735
],
[
-3.9568899513487126e-16,
2.712832327329243,
3.3657245000000002
],
[
1.444884001379142,
3.28332007981217,
12.675426170184
],
[
1.444884001379142,
3.28332007981217,
7.518920829816
],
[
-1.6240116690611861e-16,
1.7635469249378017,
5.943977170184
],
[
-2.311491152118e-16,
2.0376119907637436,
8.48539535144
],
[
-2.311491152118e-16,
2.0376119907637436,
11.70895164856
],
[
1.4448840013791424,
3.009255013986228,
4.977502648560002
],
[
-6.384557642212831e-16,
3.6824465100158164,
9.177294068354
],
[
1.444884001379143,
1.364420494734155,
4.285603931646
],
[
-6.384557642212831e-16,
3.6824465100158164,
11.017052931646
],
[
1.4448840013791424,
3.009255013986228,
1.7539463514400015
],
[
1.444884001379143,
1.364420494734155,
2.445845068354
],
[
1.4448840013791433,
0.5667227896973839,
7.929593070408001
],
[
1.4448840013791433,
0.5667227896973839,
12.264753929592
],
[
-9.733882073292011e-16,
4.480144215052588,
1.1981440704080002
],
[
-9.733882073292011e-16,
4.480144215052588,
5.533304929592001
]
] |
[
[
2.8897680027582866,
0,
8.186046512402793e-16
],
[
-1.4448840013791446,
5.046867004749972,
3.214467859092922e-16
],
[
0,
0,
13.462898
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.378411
| 0
| 0.059927
| 63
| 63
|
[
"B",
"Cr",
"Ir"
] |
mp-23230
|
mp-23230
|
PCl3
|
# generated using pymatgen
data_PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52315200
_cell_length_b 8.98753300
_cell_length_c 10.07448500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl3
_chemical_formula_sum 'P4 Cl12'
_cell_volume 590.63727400
_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
P P0 1 0.92372800 0.97250100 0.75000000 1
P P1 1 0.42372800 0.52749900 0.25000000 1
P P2 1 0.57627200 0.47250100 0.75000000 1
P P3 1 0.07627200 0.02749900 0.25000000 1
Cl Cl4 1 0.74475100 0.90285800 0.90788500 1
Cl Cl5 1 0.24475100 0.59714200 0.09211500 1
Cl Cl6 1 0.75524900 0.40285800 0.59211500 1
Cl Cl7 1 0.25524900 0.09714200 0.40788500 1
Cl Cl8 1 0.85133800 0.19007600 0.25000000 1
Cl Cl9 1 0.35133800 0.30992400 0.75000000 1
Cl Cl10 1 0.64866200 0.69007600 0.25000000 1
Cl Cl11 1 0.14866200 0.80992400 0.75000000 1
Cl Cl12 1 0.74475100 0.90285800 0.59211500 1
Cl Cl13 1 0.24475100 0.59714200 0.40788500 1
Cl Cl14 1 0.75524900 0.40285800 0.90788500 1
Cl Cl15 1 0.25524900 0.09714200 0.09211500 1
|
# generated using pymatgen
data_PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52315200
_cell_length_b 8.98753300
_cell_length_c 10.07448500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl3
_chemical_formula_sum 'P4 Cl12'
_cell_volume 590.63727400
_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
P P0 1 0.92372800 0.97250100 0.75000000 1.0
P P1 1 0.42372800 0.52749900 0.25000000 1.0
P P2 1 0.57627200 0.47250100 0.75000000 1.0
P P3 1 0.07627200 0.02749900 0.25000000 1.0
Cl Cl4 1 0.74475100 0.90285800 0.90788500 1.0
Cl Cl5 1 0.24475100 0.59714200 0.09211500 1.0
Cl Cl6 1 0.75524900 0.40285800 0.59211500 1.0
Cl Cl7 1 0.25524900 0.09714200 0.40788500 1.0
Cl Cl8 1 0.85133800 0.19007600 0.25000000 1.0
Cl Cl9 1 0.35133800 0.30992400 0.75000000 1.0
Cl Cl10 1 0.64866200 0.69007600 0.25000000 1.0
Cl Cl11 1 0.14866200 0.80992400 0.75000000 1.0
Cl Cl12 1 0.74475100 0.90285800 0.59211500 1.0
Cl Cl13 1 0.24475100 0.59714200 0.40788500 1.0
Cl Cl14 1 0.75524900 0.40285800 0.90788500 1.0
Cl Cl15 1 0.25524900 0.09714200 0.09211500 1.0
|
[
[
6.0256181506559985,
8.740384830033001,
7.55586375
],
[
2.7640421506559996,
4.740914669967001,
2.5186212500000003
],
[
3.759109849343999,
4.246618330033001,
7.55586375
],
[
0.497533849344,
0.247148169967,
2.51862125
],
[
4.858123975151999,
8.114466069314002,
9.146473814225
],
[
1.5965479751519998,
5.366833430686,
0.9280111857750004
],
[
4.926604024847999,
3.6206995693140005,
5.965253685774999
],
[
1.6650280248479998,
0.8730669306860002,
4.109231314225
],
[
5.553407177376,
1.7083143225080002,
2.5186212500000003
],
[
2.291831177376,
2.785452177492,
7.555863749999999
],
[
4.231320822623999,
6.202080822508001,
2.5186212500000003
],
[
0.9697448226239994,
7.2792186774920005,
7.55586375
],
[
4.858123975151999,
8.114466069314002,
5.965253685775
],
[
1.5965479751519998,
5.366833430686,
4.109231314225
],
[
4.926604024847999,
3.6206995693140005,
9.146473814225
],
[
1.6650280248479998,
0.8730669306860002,
0.9280111857750001
]
] |
[
[
6.523152,
0,
3.9942786085758272e-16
],
[
-5.503276760340605e-16,
8.987533,
5.503276760340605e-16
],
[
0,
0,
10.074485
]
] |
[
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.161441
| 4.0767
| 0
| 62
| 62
|
[
"P",
"Cl"
] |
mp-1206024
|
mp-1206024
|
HoInNi4
|
# generated using pymatgen
data_HoInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96874601
_cell_length_b 4.96874601
_cell_length_c 4.96874601
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoInNi4
_chemical_formula_sum 'Ho1 In1 Ni4'
_cell_volume 86.74119377
_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 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62560800 0.62560800 0.62560800 1
Ni Ni3 1 0.62560800 0.62560800 0.12317700 1
Ni Ni4 1 0.62560800 0.12317700 0.62560800 1
Ni Ni5 1 0.12317700 0.62560800 0.62560800 1
|
# generated using pymatgen
data_HoInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02686800
_cell_length_b 7.02686800
_cell_length_c 7.02686800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoInNi4
_chemical_formula_sum 'Ho4 In4 Ni16'
_cell_volume 346.96477438
_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 0.75000000 0.25000000 0.25000000 1.0
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho2 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho3 1 0.25000000 0.75000000 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
Ni Ni8 1 0.62560800 0.87439200 0.12560800 1.0
Ni Ni9 1 0.62560800 0.12560800 0.87439200 1.0
Ni Ni10 1 0.87439200 0.87439200 0.37439200 1.0
Ni Ni11 1 0.87439200 0.12560800 0.62560800 1.0
Ni Ni12 1 0.62560800 0.37439200 0.62560800 1.0
Ni Ni13 1 0.62560800 0.62560800 0.37439200 1.0
Ni Ni14 1 0.87439200 0.37439200 0.87439200 1.0
Ni Ni15 1 0.87439200 0.62560800 0.12560800 1.0
Ni Ni16 1 0.12560800 0.87439200 0.62560800 1.0
Ni Ni17 1 0.12560800 0.12560800 0.37439200 1.0
Ni Ni18 1 0.37439200 0.87439200 0.87439200 1.0
Ni Ni19 1 0.37439200 0.12560800 0.12560800 1.0
Ni Ni20 1 0.12560800 0.37439200 0.12560800 1.0
Ni Ni21 1 0.12560800 0.62560800 0.87439200 1.0
Ni Ni22 1 0.37439200 0.37439200 0.37439200 1.0
Ni Ni23 1 0.37439200 0.62560800 0.62560800 1.0
|
[
[
4.303060269612567,
3.0427230964974603,
7.453119015
],
[
0,
0,
0
],
[
4.310036964663033,
1.5188949140585029,
4.96874601
],
[
2.868709715115225,
3.5572394581869236,
4.96874601
],
[
2.1480460903413214,
1.5188949140585024,
3.720519996724845
],
[
2.1480460903413214,
1.5188949140585024,
6.216972023275155
]
] |
[
[
4.303060269612568,
0,
2.4843730050000006
],
[
1.4343534232041886,
4.056964128663281,
2.4843730050000006
],
[
0,
0,
4.968746009999999
]
] |
[
67,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.396934
| 0
| 0
| 216
| 216
|
[
"Ho",
"In",
"Ni"
] |
mp-1227869
|
mp-1227869
|
BaLaMnSbO6
|
# generated using pymatgen
data_BaLaMnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80112100
_cell_length_b 8.37438300
_cell_length_c 5.80110600
_cell_angle_alpha 90.00001672
_cell_angle_beta 89.99994074
_cell_angle_gamma 89.99995972
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaMnSbO6
_chemical_formula_sum 'Ba2 La2 Mn2 Sb2 O12'
_cell_volume 281.82242306
_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 0.50000000 0.74999800 0.00000000 1
Ba Ba1 1 0.00000000 0.25000200 0.50000000 1
La La2 1 0.99999900 0.74999900 0.49999900 1
La La3 1 0.49999900 0.25000100 0.00000200 1
Mn Mn4 1 0.49999900 0.00000500 0.49999900 1
Mn Mn5 1 0.00000100 0.49999300 0.99999700 1
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.00000000 0.24092300 0.00000000 1
O O9 1 0.50000000 0.74089800 0.50000000 1
O O10 1 0.00000000 0.75907700 0.00000000 1
O O11 1 0.50000000 0.25910200 0.50000000 1
O O12 1 0.18296200 0.97749700 0.70396900 1
O O13 1 0.68299500 0.47750500 0.20395200 1
O O14 1 0.31700500 0.47750500 0.79604800 1
O O15 1 0.81703800 0.97749800 0.29603200 1
O O16 1 0.70396800 0.02250300 0.81703800 1
O O17 1 0.20395300 0.52249500 0.31700500 1
O O18 1 0.79604800 0.52249600 0.68299600 1
O O19 1 0.29603200 0.02250300 0.18296200 1
|
# generated using pymatgen
data_BaLaMnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80111350
_cell_length_b 5.80111350
_cell_length_c 8.37438300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaMnSbO6
_chemical_formula_sum 'Ba2 La2 Mn2 Sb2 O12'
_cell_volume 281.82242306
_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 0.50000000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.75000000 1.0
La La2 1 0.50000000 0.00000000 0.25000000 1.0
La La3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.24091050 1.0
O O9 1 0.50000000 0.50000000 0.25908950 1.0
O O10 1 0.68297850 0.79603950 0.47750100 1.0
O O11 1 0.31702150 0.20396050 0.47750100 1.0
O O12 1 0.70396050 0.18297850 0.02249900 1.0
O O13 1 0.29603950 0.81702150 0.02249900 1.0
O O14 1 0.50000000 0.50000000 0.74091050 1.0
O O15 1 0.00000000 0.00000000 0.75908950 1.0
O O16 1 0.18297850 0.29603950 0.97750100 1.0
O O17 1 0.81702150 0.70396050 0.97750100 1.0
O O18 1 0.20396050 0.68297850 0.52249900 1.0
O O19 1 0.79603950 0.31702150 0.52249900 1.0
|
[
[
2.900560499999283,
1.2445608538759163e-22,
2.093614537914048
],
[
5.801123999989251,
2.900552999998325,
6.280773733093471
],
[
0.000008801117684836896,
2.900558801104325,
2.0936032779487608
],
[
2.9005723010896522,
5.80109439778465,
6.280779221899263
],
[
2.9005693011169678,
2.900558801104325,
8.374342320798808
],
[
5.801115198895566,
0.000017403318000490394,
4.187254198967941
],
[
0,
0,
0
],
[
2.900563499989968,
2.900552999998325,
4.187192692711424
],
[
5.801120999998567,
5.303527330219496e-23,
6.356805602787097
],
[
2.900563499989968,
2.900552999998325,
2.169820576777424
],
[
5.801126999979936,
5.80110599999665,
2.017583860931848
],
[
2.900563499989968,
2.900552999998325,
6.204564808645424
],
[
4.739738075777313,
1.7173072102850084,
0.18845157162892592
],
[
1.838989138877714,
4.617958829085333,
4.3755731908168904
],
[
3.9621378611022213,
1.1831471709113168,
4.375575685775958
],
[
1.0613889241966223,
4.083792988605641,
0.188439920710615
],
[
1.7173185496401675,
1.0613819559713868,
8.185935156925675
],
[
4.617969066643135,
3.9621263924677117,
3.9988118447064087
],
[
1.1831521322098018,
1.8389738064229384,
3.9988016751610544
],
[
4.0838084503397685,
4.739724044025262,
8.185935747199172
]
] |
[
[
5.801120999998567,
0,
0.000004078296096887614
],
[
0.000005999981369380291,
5.80110599999665,
-0.0000016928732494492828
],
[
0,
0,
8.374383
]
] |
[
56,
56,
57,
57,
25,
25,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.764942
| 1.5111
| 0.079088
| 82
| 82
|
[
"Ba",
"La",
"Mn",
"O",
"Sb"
] |
mp-21101
|
mp-21101
|
U(SiPt)2
|
# generated using pymatgen
data_U(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18801100
_cell_length_b 4.18801100
_cell_length_c 9.91845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiPt)2
_chemical_formula_sum 'U2 Si4 Pt4'
_cell_volume 173.96412558
_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 0.50000000 0.25366600 1
U U1 1 0.50000000 0.00000000 0.74633400 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86456100 1
Si Si5 1 0.50000000 0.00000000 0.13543900 1
Pt Pt6 1 0.00000000 0.50000000 0.62309600 1
Pt Pt7 1 0.50000000 0.00000000 0.37690400 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_U(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18801100
_cell_length_b 4.18801100
_cell_length_c 9.91845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiPt)2
_chemical_formula_sum 'U2 Si4 Pt4'
_cell_volume 173.96412558
_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 0.50000000 0.25366600 1.0
U U1 1 0.50000000 0.00000000 0.74633400 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86456100 1.0
Si Si5 1 0.50000000 0.00000000 0.13543900 1.0
Pt Pt6 1 0.00000000 0.50000000 0.62309600 1.0
Pt Pt7 1 0.50000000 0.00000000 0.37690400 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.2822085664859767e-16,
2.0940055,
2.515975059696
],
[
2.0940055,
0,
7.4024809403040015
],
[
0,
0,
4.959228
],
[
2.0940055,
2.0940055,
4.959228
],
[
-1.2822085664859767e-16,
2.0940055,
8.575110237816
],
[
2.0940055,
0,
1.3433457621840004
],
[
-1.2822085664859767e-16,
2.0940055,
6.180150259776
],
[
2.0940055,
0,
3.7383057402240008
],
[
0,
0,
0
],
[
2.0940055,
2.0940055,
2.5644171329719534e-16
]
] |
[
[
4.188011,
0,
2.5644171329719534e-16
],
[
-2.5644171329719534e-16,
4.188011,
2.5644171329719534e-16
],
[
0,
0,
9.918456
]
] |
[
92,
92,
14,
14,
14,
14,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.776472
| 0
| 0
| 129
| 129
|
[
"Pt",
"Si",
"U"
] |
mp-1216321
|
mp-1216321
|
UCoNi
|
# generated using pymatgen
data_UCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91932768
_cell_length_b 4.91932768
_cell_length_c 4.91932768
_cell_angle_alpha 120.79820220
_cell_angle_beta 119.35282580
_cell_angle_gamma 89.87382369
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoNi
_chemical_formula_sum 'U2 Co2 Ni2'
_cell_volume 84.06563883
_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 0.12330200 0.87330200 0.25000000 1
U U1 1 0.87669800 0.12669800 0.75000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_UCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85985800
_cell_length_b 4.96737000
_cell_length_c 6.96463601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoNi
_chemical_formula_sum 'U4 Co4 Ni4'
_cell_volume 168.13127814
_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 0.50000000 0.75000000 0.37330200 1.0
U U1 1 0.50000000 0.25000000 0.62669800 1.0
U U2 1 0.00000000 0.25000000 0.87330200 1.0
U U3 1 0.00000000 0.75000000 0.12669800 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
4.226915661173122,
1.5234188246212672,
7.317537655065522
],
[
1.4234292550529946,
2.5207195159626146,
2.4137305778530993
],
[
3.537552800253856,
4.044138340583882,
8.530991418573857
],
[
2.825172458113058,
2.022069170291941,
4.86563411645931
],
[
3.5375528002538563,
4.044138340583882,
6.0713275785340475
],
[
4.225584231944519,
2.282668450901106e-17,
4.860217468729337
]
] |
[
[
4.225584231944519,
0,
2.4005536286895275
],
[
1.4247606842815963,
4.044138340583882,
2.4113869241494754
],
[
0,
0,
4.9193276800796175
]
] |
[
92,
92,
27,
27,
28,
28
] |
[
1,
1,
1
] | -0.254189
| 0
| 0.007436
| 74
| 74
|
[
"Co",
"Ni",
"U"
] |
mp-1064227
|
mp-1064227
|
Ca
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91162387
_cell_length_b 3.91162387
_cell_length_c 6.43043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.33041701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca2
_cell_volume 84.92386034
_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 0.84098000 0.15902000 0.25000000 1
Ca Ca1 1 0.15902000 0.84098000 0.75000000 1
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89207200
_cell_length_b 6.78638201
_cell_length_c 6.43043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca4
_cell_volume 169.84772096
_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 0.15902000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.34098000 0.25000000 1.0
Ca Ca2 1 0.50000000 0.65902000 0.75000000 1.0
Ca Ca3 1 0.00000000 0.84098000 0.25000000 1.0
|
[
[
9.682440678530938e-17,
1.0791704664917603,
4.8228285
],
[
1.9460360016448297,
2.314020536186394,
1.6076095000000017
]
] |
[
[
3.8920720032896594,
0,
1.102534266354213e-15
],
[
-1.94603600164483,
3.393191002678155,
2.3951788259319414e-16
],
[
0,
0,
6.430438
]
] |
[
20,
20
] |
[
1,
1,
1
] | 0.007139
| 0
| 0.007139
| 63
| 63
|
[
"Ca"
] |
mp-1219553
|
mp-1219553
|
RbBH4
|
# generated using pymatgen
data_RbBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99768931
_cell_length_b 4.99768931
_cell_length_c 4.99768931
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBH4
_chemical_formula_sum 'Rb1 B1 H4'
_cell_volume 88.26586133
_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.39934800 0.39934800 0.80195700 1
H H3 1 0.39934800 0.80195700 0.39934800 1
H H4 1 0.80195700 0.39934800 0.39934800 1
H H5 1 0.39934800 0.39934800 0.39934800 1
|
# generated using pymatgen
data_RbBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06780000
_cell_length_b 7.06780000
_cell_length_c 7.06780000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBH4
_chemical_formula_sum 'Rb4 B4 H16'
_cell_volume 353.06344571
_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 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.00000000 0.00000000 0.50000000 1.0
B B5 1 0.00000000 0.50000000 0.00000000 1.0
B B6 1 0.50000000 0.00000000 0.00000000 1.0
B B7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.89934767 0.89934767 0.60065233 1.0
H H9 1 0.60065233 0.10065233 0.10065233 1.0
H H10 1 0.60065233 0.89934767 0.89934767 1.0
H H11 1 0.89934767 0.10065233 0.39934767 1.0
H H12 1 0.89934767 0.39934767 0.10065233 1.0
H H13 1 0.60065233 0.60065233 0.60065233 1.0
H H14 1 0.60065233 0.39934767 0.39934767 1.0
H H15 1 0.89934767 0.60065233 0.89934767 1.0
H H16 1 0.39934767 0.89934767 0.10065233 1.0
H H17 1 0.10065233 0.10065233 0.60065233 1.0
H H18 1 0.10065233 0.89934767 0.39934767 1.0
H H19 1 0.39934767 0.10065233 0.89934767 1.0
H H20 1 0.39934767 0.39934767 0.60065233 1.0
H H21 1 0.10065233 0.60065233 0.10065233 1.0
H H22 1 0.10065233 0.39934767 0.89934767 1.0
H H23 1 0.39934767 0.60065233 0.39934767 1.0
|
[
[
0,
0,
0
],
[
2.885417268454615,
2.040298117077024,
4.997689309999999
],
[
2.885420153871883,
0.8081335200005701,
4.997689309999999
],
[
3.4662676343895056,
2.4510182892370964,
6.003746657704894
],
[
3.4662676343895056,
2.4510182892370964,
3.9916319622951044
],
[
1.7237251928366386,
2.4510182892370964,
4.997689309999999
]
] |
[
[
4.328125902681923,
0,
2.4988446549999996
],
[
1.4427086342273066,
4.080596234154046,
2.498844654999999
],
[
0,
0,
4.997689309999999
]
] |
[
37,
5,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.507614
| 6.2124
| 0
| 216
| 216
|
[
"B",
"H",
"Rb"
] |
mp-1183121
|
mp-1183121
|
AcInAg2
|
# generated using pymatgen
data_AcInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26270586
_cell_length_b 5.26270586
_cell_length_c 5.26270586
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcInAg2
_chemical_formula_sum 'Ac1 In1 Ag2'
_cell_volume 103.06525780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44259000
_cell_length_b 7.44259000
_cell_length_c 7.44259000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcInAg2
_chemical_formula_sum 'Ac4 In4 Ag8'
_cell_volume 412.26103155
_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
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 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
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0384246449368213,
2.1484906705591538,
5.262705859999999
],
[
0,
0,
0
],
[
4.557636967405232,
3.2227360058387307,
7.894058789999999
],
[
1.519212322468411,
1.0742453352795778,
2.6313529300000003
]
] |
[
[
4.557636967405231,
0,
2.6313529299999994
],
[
1.5192123224684115,
4.2969813411183075,
2.6313529299999994
],
[
0,
0,
5.26270586
]
] |
[
89,
49,
47,
47
] |
[
1,
1,
1
] | -0.301265
| 0
| 0
| 225
| 225
|
[
"Ac",
"Ag",
"In"
] |
mp-1185160
|
mp-1185160
|
La3Tm
|
# generated using pymatgen
data_La3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41663244
_cell_length_b 6.41663244
_cell_length_c 6.41663244
_cell_angle_alpha 132.07838844
_cell_angle_beta 132.07838844
_cell_angle_gamma 70.10524901
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Tm
_chemical_formula_sum 'La3 Tm1'
_cell_volume 142.67807978
_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 0.75000000 0.25000000 0.50000000 1
La La1 1 0.25000000 0.75000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21173800
_cell_length_b 5.21173800
_cell_length_c 10.50562999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Tm
_chemical_formula_sum 'La6 Tm2'
_cell_volume 285.35615914
_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 0.50000000 0.00000000 0.75000000 1.0
La La1 1 0.00000000 0.50000000 0.75000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
La La3 1 0.00000000 0.50000000 0.25000000 1.0
La La4 1 0.50000000 0.00000000 0.25000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.3368030989642916,
1.1671998251573217,
1.091768856205348
],
[
0.4851921941095274,
3.501599475471965,
1.0917688559089629
],
[
1.9109976465369096,
2.3343996503146434,
-2.1165473639428445
],
[
0,
0,
0
]
] |
[
[
4.762608551391674,
0,
-2.11654736364646
],
[
-0.9406132583178547,
4.668799300629287,
-2.1165473642392287
],
[
0,
0,
6.41663244
]
] |
[
57,
57,
57,
69
] |
[
1,
1,
1
] | 0.031655
| 0
| 0.031655
| 139
| 139
|
[
"La",
"Tm"
] |
mp-30108
|
mp-30108
|
P2PbAu2
|
# generated using pymatgen
data_P2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01360937
_cell_length_b 6.01360937
_cell_length_c 11.38190900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.15200361
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2PbAu2
_chemical_formula_sum 'P4 Pb2 Au4'
_cell_volume 217.19305475
_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
P P0 1 0.79841400 0.20158600 0.54352700 1
P P1 1 0.20158600 0.79841400 0.04352700 1
P P2 1 0.20158600 0.79841400 0.45647300 1
P P3 1 0.79841400 0.20158600 0.95647300 1
Pb Pb4 1 0.52288800 0.47711200 0.75000000 1
Pb Pb5 1 0.47711200 0.52288800 0.25000000 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.77611000 0.22389000 0.75000000 1
Au Au8 1 0.00000000 0.00000000 0.50000000 1
Au Au9 1 0.22389000 0.77611000 0.25000000 1
|
# generated using pymatgen
data_P2PbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29981200
_cell_length_b 11.56569200
_cell_length_c 11.38190900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2PbAu2
_chemical_formula_sum 'P8 Pb4 Au8'
_cell_volume 434.38610938
_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
P P0 1 0.00000000 0.20158600 0.04352700 1.0
P P1 1 0.50000000 0.29841400 0.54352700 1.0
P P2 1 0.50000000 0.29841400 0.95647300 1.0
P P3 1 0.00000000 0.20158600 0.45647300 1.0
P P4 1 0.50000000 0.70158600 0.04352700 1.0
P P5 1 0.00000000 0.79841400 0.54352700 1.0
P P6 1 0.00000000 0.79841400 0.95647300 1.0
P P7 1 0.50000000 0.70158600 0.45647300 1.0
Pb Pb8 1 0.00000000 0.47711200 0.25000000 1.0
Pb Pb9 1 0.50000000 0.02288800 0.75000000 1.0
Pb Pb10 1 0.50000000 0.97711200 0.25000000 1.0
Pb Pb11 1 0.00000000 0.52288800 0.75000000 1.0
Au Au12 1 0.00000000 0.00000000 0.50000000 1.0
Au Au13 1 0.00000000 0.22389000 0.25000000 1.0
Au Au14 1 0.00000000 0.00000000 0.00000000 1.0
Au Au15 1 0.50000000 0.27611000 0.75000000 1.0
Au Au16 1 0.50000000 0.50000000 0.50000000 1.0
Au Au17 1 0.50000000 0.72389000 0.25000000 1.0
Au Au18 1 0.50000000 0.50000000 0.00000000 1.0
Au Au19 1 0.00000000 0.77611000 0.75000000 1.0
|
[
[
-2.9842539834300205e-17,
2.331481587052916,
5.195534146957001
],
[
1.649905999869518,
3.451364411808403,
10.886488646957002
],
[
1.649905999869518,
3.451364411808403,
6.1863748530430005
],
[
-2.9842539834300205e-17,
2.331481587052916,
0.49542035304299886
],
[
3.8638095838398097e-16,
5.518130440417443,
2.845477250000001
],
[
1.6499059998695174,
0.26471555844387623,
8.53643175
],
[
0,
0,
0
],
[
4.034950829721698e-16,
2.589442781370122,
2.8454772500000005
],
[
0,
0,
5.6909545
],
[
1.6499059998695178,
3.193403217491197,
8.536431750000002
]
] |
[
[
3.2998119997390347,
0,
9.347606619723533e-16
],
[
-1.6499059998695165,
5.782845998861319,
3.682273733146516e-16
],
[
0,
0,
11.381909
]
] |
[
15,
15,
15,
15,
82,
82,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.132566
| 0
| 0
| 63
| 63
|
[
"Au",
"P",
"Pb"
] |
mp-1212296
|
mp-1212296
|
Ho3Fe2Si3
|
# generated using pymatgen
data_Ho3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62980307
_cell_length_b 5.62980307
_cell_length_c 13.56199300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.64080364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Fe2Si3
_chemical_formula_sum 'Ho6 Fe4 Si6'
_cell_volume 289.61807782
_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 0.63829000 0.36171000 0.25000000 1
Ho Ho1 1 0.36171000 0.63829000 0.75000000 1
Ho Ho2 1 0.92149700 0.07850300 0.11292900 1
Ho Ho3 1 0.07850300 0.92149700 0.88707100 1
Ho Ho4 1 0.07850300 0.92149700 0.61292900 1
Ho Ho5 1 0.92149700 0.07850300 0.38707100 1
Fe Fe6 1 0.78515100 0.21484900 0.58027000 1
Fe Fe7 1 0.21484900 0.78515100 0.41973000 1
Fe Fe8 1 0.21484900 0.78515100 0.08027000 1
Fe Fe9 1 0.78515100 0.21484900 0.91973000 1
Si Si10 1 0.32724100 0.67275900 0.25000000 1
Si Si11 1 0.67275900 0.32724100 0.75000000 1
Si Si12 1 0.62399900 0.37600100 0.03882900 1
Si Si13 1 0.37600100 0.62399900 0.96117100 1
Si Si14 1 0.37600100 0.62399900 0.53882900 1
Si Si15 1 0.62399900 0.37600100 0.46117100 1
|
# generated using pymatgen
data_Ho3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06801200
_cell_length_b 10.49904800
_cell_length_c 13.56199300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Fe2Si3
_chemical_formula_sum 'Ho12 Fe8 Si12'
_cell_volume 579.23615509
_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 0.36171000 0.75000000 1.0
Ho Ho1 1 0.50000000 0.13829000 0.25000000 1.0
Ho Ho2 1 0.00000000 0.07850300 0.61292900 1.0
Ho Ho3 1 0.50000000 0.42149700 0.38707100 1.0
Ho Ho4 1 0.50000000 0.42149700 0.11292900 1.0
Ho Ho5 1 0.00000000 0.07850300 0.88707100 1.0
Ho Ho6 1 0.50000000 0.86171000 0.75000000 1.0
Ho Ho7 1 0.00000000 0.63829000 0.25000000 1.0
Ho Ho8 1 0.50000000 0.57850300 0.61292900 1.0
Ho Ho9 1 0.00000000 0.92149700 0.38707100 1.0
Ho Ho10 1 0.00000000 0.92149700 0.11292900 1.0
Ho Ho11 1 0.50000000 0.57850300 0.88707100 1.0
Fe Fe12 1 0.00000000 0.21484900 0.08027000 1.0
Fe Fe13 1 0.50000000 0.28515100 0.91973000 1.0
Fe Fe14 1 0.50000000 0.28515100 0.58027000 1.0
Fe Fe15 1 0.00000000 0.21484900 0.41973000 1.0
Fe Fe16 1 0.50000000 0.71484900 0.08027000 1.0
Fe Fe17 1 0.00000000 0.78515100 0.91973000 1.0
Fe Fe18 1 0.00000000 0.78515100 0.58027000 1.0
Fe Fe19 1 0.50000000 0.71484900 0.41973000 1.0
Si Si20 1 0.50000000 0.17275900 0.75000000 1.0
Si Si21 1 0.00000000 0.32724100 0.25000000 1.0
Si Si22 1 0.00000000 0.37600100 0.53882900 1.0
Si Si23 1 0.50000000 0.12399900 0.46117100 1.0
Si Si24 1 0.50000000 0.12399900 0.03882900 1.0
Si Si25 1 0.00000000 0.37600100 0.96117100 1.0
Si Si26 1 0.00000000 0.67275900 0.75000000 1.0
Si Si27 1 0.50000000 0.82724100 0.25000000 1.0
Si Si28 1 0.50000000 0.87600100 0.53882900 1.0
Si Si29 1 0.00000000 0.62399900 0.46117100 1.0
Si Si30 1 0.00000000 0.62399900 0.03882900 1.0
Si Si31 1 0.50000000 0.87600100 0.96117100 1.0
|
[
[
9.730797893834268e-17,
3.7976106504782075,
10.17149475
],
[
2.034005998922412,
1.4519133473075982,
3.390498250000002
],
[
2.291968291362354e-16,
0.8242067647963587,
12.030450692502999
],
[
2.0340059989224124,
4.425317232989447,
1.5315423074970005
],
[
2.0340059989224124,
4.425317232989447,
5.249454192503002
],
[
2.291968291362354e-16,
0.8242067647963587,
8.312538807497
],
[
-4.7797007945434505e-17,
2.2557099628005646,
5.692375321890001
],
[
2.034005998922412,
2.9938140349852413,
7.869617678110002
],
[
2.034005998922412,
2.9938140349852413,
12.473371821890002
],
[
-4.7797007945434505e-17,
2.2557099628005646,
1.0886211781099997
],
[
2.0340059989224124,
1.8138050326669561,
10.17149475
],
[
-4.56791887321774e-16,
3.4357189651188498,
3.390498250000002
],
[
3.735858872027645e-17,
3.947652545382922,
13.035394373803
],
[
2.034005998922412,
1.301871452402884,
0.5265986261970008
],
[
2.034005998922412,
1.301871452402884,
6.254397873803001
],
[
3.735858872027645e-17,
3.947652545382922,
7.3075951261970005
]
] |
[
[
4.068011997844824,
0,
1.152374010494426e-15
],
[
-2.034005998922412,
5.249523997785806,
3.4472601547527214e-16
],
[
0,
0,
13.561993
]
] |
[
67,
67,
67,
67,
67,
67,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.644552
| 0
| 0.018107
| 63
| 63
|
[
"Fe",
"Ho",
"Si"
] |
mp-867674
|
mp-867674
|
Ba3CaI8
|
# generated using pymatgen
data_Ba3CaI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08176108
_cell_length_b 10.08176108
_cell_length_c 10.08176108
_cell_angle_alpha 131.77862155
_cell_angle_beta 131.77862155
_cell_angle_gamma 70.57889560
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaI8
_chemical_formula_sum 'Ba3 Ca1 I8'
_cell_volume 558.30937656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Ba Ba2 1 0.25000000 0.75000000 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.63734800 0.12056000 0.00000000 1
I I5 1 0.12056000 0.12056000 0.48321200 1
I I6 1 0.36265200 0.36265200 0.48321200 1
I I7 1 0.87944000 0.36265200 0.00000000 1
I I8 1 0.12056000 0.63734800 0.00000000 1
I I9 1 0.63734800 0.63734800 0.51678800 1
I I10 1 0.87944000 0.87944000 0.51678800 1
I I11 1 0.36265200 0.87944000 0.00000000 1
|
# generated using pymatgen
data_Ba3CaI8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23681400
_cell_length_b 8.23681400
_cell_length_c 16.45835399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaI8
_chemical_formula_sum 'Ba6 Ca2 I16'
_cell_volume 1116.61875213
_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 0.50000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba4 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba5 1 0.50000000 0.00000000 0.25000000 1.0
Ca Ca6 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1.0
I I8 1 0.25839400 0.74160600 0.62104600 1.0
I I9 1 0.74160600 0.74160600 0.62104600 1.0
I I10 1 0.24160600 0.24160600 0.87895400 1.0
I I11 1 0.75839400 0.24160600 0.87895400 1.0
I I12 1 0.74160600 0.25839400 0.62104600 1.0
I I13 1 0.25839400 0.25839400 0.62104600 1.0
I I14 1 0.75839400 0.75839400 0.87895400 1.0
I I15 1 0.24160600 0.75839400 0.87895400 1.0
I I16 1 0.75839400 0.24160600 0.12104600 1.0
I I17 1 0.24160600 0.24160600 0.12104600 1.0
I I18 1 0.74160600 0.74160600 0.37895400 1.0
I I19 1 0.25839400 0.74160600 0.37895400 1.0
I I20 1 0.24160600 0.75839400 0.12104600 1.0
I I21 1 0.75839400 0.75839400 0.12104600 1.0
I I22 1 0.25839400 0.25839400 0.37895400 1.0
I I23 1 0.74160600 0.25839400 0.37895400 1.0
|
[
[
5.262194179780235,
1.8414656843171504,
1.6761358142556961
],
[
3.006170634566264,
3.6829313686343013,
-3.364744725588886
],
[
0.7501470893522914,
5.524397052951453,
1.6761358145665302
],
[
0,
0,
0
],
[
3.8319536831990786,
4.694617883872669,
3.3520207338913877
],
[
-0.0533710184652291,
4.69461788387267,
5.090880431299653
],
[
1.4021687040616029,
6.4778343256635,
-1.738608802156156
],
[
5.287493405725908,
6.477834325663499,
-3.477468499564421
],
[
0.7248478634066177,
0.8880284116051024,
6.829740128386646
],
[
4.610172565070925,
0.8880284116051022,
5.090880430978382
],
[
6.065712287597756,
2.6712448533959323,
-1.7386088024774256
],
[
2.1803875859334494,
2.6712448533959328,
0.0002508949308380879
]
] |
[
[
7.518217724994209,
0,
-3.3647447258997207
],
[
-1.505876455861681,
7.365862737268603,
-3.3647447252780514
],
[
0,
0,
10.081761079999998
]
] |
[
56,
56,
56,
20,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.965276
| 2.949
| 0.046357
| 139
| 139
|
[
"Ba",
"Ca",
"I"
] |
mp-978805
|
mp-978805
|
SmLuHg2
|
# generated using pymatgen
data_SmLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27892547
_cell_length_b 5.27892547
_cell_length_c 5.27892547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuHg2
_chemical_formula_sum 'Sm1 Lu1 Hg2'
_cell_volume 104.02113655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46552799
_cell_length_b 7.46552799
_cell_length_c 7.46552799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuHg2
_chemical_formula_sum 'Sm4 Lu4 Hg8'
_cell_volume 416.08454528
_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 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.047789041136472,
2.155112298613644,
5.278925470000001
],
[
0,
0,
0
],
[
1.5238945205682377,
1.0775561493068224,
2.6394627350000017
],
[
4.571683561704708,
3.232668447920466,
7.918388204999999
]
] |
[
[
4.571683561704707,
0,
2.6394627350000004
],
[
1.5238945205682355,
4.310224597227288,
2.639462735
],
[
0,
0,
5.278925469999999
]
] |
[
62,
71,
80,
80
] |
[
1,
1,
1
] | -0.464546
| 0
| 0
| 225
| 225
|
[
"Hg",
"Lu",
"Sm"
] |
mp-2175
|
mp-2175
|
TlF
|
# generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01740172
_cell_length_b 4.01740172
_cell_length_c 4.01740172
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl1 F1'
_cell_volume 45.84804125
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68146400
_cell_length_b 5.68146400
_cell_length_c 5.68146400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl4 F4'
_cell_volume 183.39216478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.319447964484866,
1.6400973842965823,
4.0174017200000005
]
] |
[
[
3.479171946727298,
0,
2.0087008600000003
],
[
1.1597239822424328,
3.2801947685931654,
2.0087008600000003
],
[
0,
0,
4.01740172
]
] |
[
81,
9
] |
[
1,
1,
1
] | -1.930946
| 2.3992
| 0.035863
| 225
| 225
|
[
"F",
"Tl"
] |
mp-1111489
|
mp-1111489
|
K3InF6
|
# generated using pymatgen
data_K3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52837750
_cell_length_b 6.52837750
_cell_length_c 6.52837750
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3InF6
_chemical_formula_sum 'K3 In1 F6'
_cell_volume 196.74367530
_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77247800 0.22752200 0.22752200 1
F F5 1 0.22752200 0.22752200 0.77247800 1
F F6 1 0.22752200 0.77247800 0.77247800 1
F F7 1 0.22752200 0.77247800 0.22752200 1
F F8 1 0.77247800 0.22752200 0.77247800 1
F F9 1 0.77247800 0.77247800 0.22752200 1
|
# generated using pymatgen
data_K3InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23252000
_cell_length_b 9.23252000
_cell_length_c 9.23252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3InF6
_chemical_formula_sum 'K12 In4 F24'
_cell_volume 786.97470138
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22752200 0.00000000 1.0
F F17 1 0.72752200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77247800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72752200 1.0
F F20 1 0.00000000 0.50000000 0.27247800 1.0
F F21 1 0.77247800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72752200 0.50000000 1.0
F F23 1 0.72752200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27247800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22752200 1.0
F F26 1 0.00000000 0.00000000 0.77247800 1.0
F F27 1 0.77247800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22752200 0.50000000 1.0
F F29 1 0.22752200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77247800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22752200 1.0
F F32 1 0.50000000 0.50000000 0.77247800 1.0
F F33 1 0.27247800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72752200 0.00000000 1.0
F F35 1 0.22752200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27247800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72752200 1.0
F F38 1 0.50000000 0.00000000 0.27247800 1.0
F F39 1 0.27247800 0.50000000 0.00000000 1.0
|
[
[
1.884580253498248,
1.3325994769388732,
3.2641887499999998
],
[
5.653740760494745,
3.9977984308166215,
9.79256625
],
[
3.7691605069964966,
2.6651989538777476,
6.5283775
],
[
0,
0,
0
],
[
2.7421471903711065,
4.117615114987149,
4.749538255555001
],
[
1.715133873745715,
1.2127827927683452,
6.528377500000001
],
[
4.796173823621889,
1.2127827927683452,
8.307216744445
],
[
2.7421471903711065,
4.117615114987149,
8.307216744445002
],
[
4.796173823621889,
1.2127827927683452,
4.7495382555550005
],
[
5.8231871402472795,
4.117615114987149,
6.528377500000001
]
] |
[
[
5.653740760494745,
0,
3.2641887499999998
],
[
1.884580253498248,
5.330397907755495,
3.2641887500000006
],
[
0,
0,
6.5283775
]
] |
[
19,
19,
19,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.960794
| 5.2117
| 0.037192
| 225
| 225
|
[
"F",
"In",
"K"
] |
mp-1105676
|
mp-1105676
|
Tb5Si3C
|
# generated using pymatgen
data_Tb5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49168035
_cell_length_b 8.49168035
_cell_length_c 6.47786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Si3C
_chemical_formula_sum 'Tb10 Si6 C2'
_cell_volume 404.52930573
_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 0.66666700 0.33333300 0.00000000 1
Tb Tb1 1 0.33333300 0.66666700 0.00000000 1
Tb Tb2 1 0.33333300 0.66666700 0.50000000 1
Tb Tb3 1 0.66666700 0.33333300 0.50000000 1
Tb Tb4 1 0.77648200 0.77648200 0.75000000 1
Tb Tb5 1 0.22351800 0.00000000 0.75000000 1
Tb Tb6 1 0.00000000 0.22351800 0.75000000 1
Tb Tb7 1 0.22351800 0.22351800 0.25000000 1
Tb Tb8 1 0.77648200 0.00000000 0.25000000 1
Tb Tb9 1 0.00000000 0.77648200 0.25000000 1
Si Si10 1 0.41013900 0.41013900 0.75000000 1
Si Si11 1 0.58986100 0.00000000 0.75000000 1
Si Si12 1 0.00000000 0.58986100 0.75000000 1
Si Si13 1 0.58986100 0.58986100 0.25000000 1
Si Si14 1 0.41013900 0.00000000 0.25000000 1
Si Si15 1 0.00000000 0.41013900 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Tb5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49168035
_cell_length_b 8.49168035
_cell_length_c 6.47786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Si3C
_chemical_formula_sum 'Tb10 Si6 C2'
_cell_volume 404.52931712
_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 0.66666667 0.33333333 0.00000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb4 1 0.77648200 0.77648200 0.75000000 1.0
Tb Tb5 1 0.22351800 0.00000000 0.75000000 1.0
Tb Tb6 1 0.00000000 0.22351800 0.75000000 1.0
Tb Tb7 1 0.22351800 0.22351800 0.25000000 1.0
Tb Tb8 1 0.77648200 0.00000000 0.25000000 1.0
Tb Tb9 1 0.00000000 0.77648200 0.25000000 1.0
Si Si10 1 0.41013900 0.41013900 0.75000000 1.0
Si Si11 1 0.58986100 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.58986100 0.75000000 1.0
Si Si13 1 0.58986100 0.58986100 0.25000000 1.0
Si Si14 1 0.41013900 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.41013900 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
6.477868000000001,
2.451336901525887,
4.245840290088695
],
[
6.477868000000002,
4.902673803051774,
2.3017738780751233e-7
],
[
3.2389340000000018,
4.902673803051774,
2.3017738736342312e-7
],
[
3.238934000000001,
2.451336901525887,
4.245840290088695
],
[
1.6194670000000007,
1.6437537646657883,
7.542658722937534
],
[
1.6194670000000022,
5.7102569399118694,
3.2968187388572474
],
[
1.6194670000000029,
7.354010704577659,
-2.3477964212626183
],
[
4.8584010000000015,
5.7102569399118694,
5.194862147328547
],
[
4.858401000000001,
1.6437537646657892,
0.9490217814088342
],
[
4.858401000000002,
7.354010704577658,
2.3477971117947822
],
[
1.6194670000000009,
4.337844108212883,
5.987225022193321
],
[
1.6194670000000004,
3.016166596364777,
1.7413847851414104
],
[
1.6194670000000022,
7.354010704577659,
0.7630712331974312
],
[
4.858401000000001,
3.016166596364777,
6.75029584807276
],
[
4.8584010000000015,
4.337844108212883,
2.504455735124671
],
[
4.858401000000002,
7.354010704577659,
-0.7630705426652686
],
[
0,
0,
0
],
[
3.238934,
0,
1.9832750778747666e-16
]
] |
[
[
6.477868,
0,
3.966550155749533e-16
],
[
2.8155335195119747e-15,
7.354010704577659,
-4.245839829733918
],
[
0,
0,
8.49168035
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.566842
| 0
| 0.048336
| 193
| 193
|
[
"C",
"Si",
"Tb"
] |
mp-865158
|
mp-865158
|
YbNdHg2
|
# generated using pymatgen
data_YbNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36652045
_cell_length_b 5.36652045
_cell_length_c 5.36652045
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdHg2
_chemical_formula_sum 'Yb1 Nd1 Hg2'
_cell_volume 109.28570735
_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58940600
_cell_length_b 7.58940600
_cell_length_c 7.58940600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdHg2
_chemical_formula_sum 'Yb4 Nd4 Hg8'
_cell_volume 437.14282994
_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
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0983620264191316,
2.190872799451859,
5.366520449999999
],
[
4.647543039628697,
3.2863091991777895,
8.049780675
],
[
1.5491810132095656,
1.0954363997259293,
2.6832602249999997
]
] |
[
[
4.647543039628698,
0,
2.6832602249999997
],
[
1.5491810132095656,
4.381745598903721,
2.683260225
],
[
0,
0,
5.36652045
]
] |
[
70,
60,
80,
80
] |
[
1,
1,
1
] | -0.575657
| 0
| 0
| 225
| 225
|
[
"Yb",
"Nd",
"Hg"
] |
mp-1113042
|
mp-1113042
|
Cs2KMoCl6
|
# generated using pymatgen
data_Cs2KMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77397438
_cell_length_b 7.77397438
_cell_length_c 7.77397438
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoCl6
_chemical_formula_sum 'Cs2 K1 Mo1 Cl6'
_cell_volume 332.21123604
_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77565100 0.22434900 0.22434900 1
Cl Cl5 1 0.22434900 0.22434900 0.77565100 1
Cl Cl6 1 0.22434900 0.77565100 0.77565100 1
Cl Cl7 1 0.22434900 0.77565100 0.22434900 1
Cl Cl8 1 0.77565100 0.22434900 0.77565100 1
Cl Cl9 1 0.77565100 0.77565100 0.22434900 1
|
# generated using pymatgen
data_Cs2KMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99406000
_cell_length_b 10.99406000
_cell_length_c 10.99406000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoCl6
_chemical_formula_sum 'Cs8 K4 Mo4 Cl24'
_cell_volume 1328.84494478
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22434900 0.00000000 1.0
Cl Cl17 1 0.72434900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77565100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72434900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27565100 1.0
Cl Cl21 1 0.77565100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72434900 0.50000000 1.0
Cl Cl23 1 0.72434900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27565100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22434900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77565100 1.0
Cl Cl27 1 0.77565100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22434900 0.50000000 1.0
Cl Cl29 1 0.22434900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77565100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22434900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77565100 1.0
Cl Cl33 1 0.27565100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72434900 0.00000000 1.0
Cl Cl35 1 0.22434900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27565100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72434900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27565100 1.0
Cl Cl39 1 0.27565100 0.50000000 0.00000000 1.0
|
[
[
2.244153100483127,
1.586855875372436,
3.8869871899999993
],
[
6.73245930144938,
4.760567626117305,
11.660961570000001
],
[
4.488306200966254,
3.1737117507448707,
7.77397438
],
[
0,
0,
0
],
[
3.2511001083637034,
4.923385386354018,
5.63107056817862
],
[
2.0138940157611556,
1.4240381151357222,
7.773974379999999
],
[
5.725512293568801,
1.4240381151357222,
9.916878191821379
],
[
3.2511001083637034,
4.923385386354018,
9.916878191821379
],
[
5.725512293568801,
1.4240381151357222,
5.63107056817862
],
[
6.96271838617135,
4.923385386354018,
7.773974379999999
]
] |
[
[
6.7324593014493805,
0,
3.886987190000001
],
[
2.2441531004831257,
6.347423501489739,
3.8869871900000006
],
[
0,
0,
7.773974379999999
]
] |
[
55,
55,
19,
42,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.935618
| 1.6914
| 0.008006
| 225
| 225
|
[
"Cl",
"Cs",
"K",
"Mo"
] |
mp-38487
|
mp-38487
|
Li7BiO6
|
# generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52968000
_cell_length_b 5.58373213
_cell_length_c 6.04743907
_cell_angle_alpha 63.55846673
_cell_angle_beta 64.54601636
_cell_angle_gamma 60.93567652
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7BiO6
_chemical_formula_sum 'Li7 Bi1 O6'
_cell_volume 140.59469181
_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 0.10988500 0.74253800 0.61703800 1
Li Li1 1 0.47143600 0.15123400 0.61368400 1
Li Li2 1 0.35750100 0.33541100 0.98939300 1
Li Li3 1 0.62668700 0.63428700 0.05240100 1
Li Li4 1 0.50530600 0.89508700 0.37130400 1
Li Li5 1 0.91158700 0.23285400 0.35391500 1
Li Li6 1 0.80293600 0.49130400 0.62138800 1
Bi Bi7 1 0.00849500 0.97890700 0.00598800 1
O O8 1 0.09134000 0.37251800 0.78616600 1
O O9 1 0.24337600 0.91725300 0.24135300 1
O O10 1 0.62186400 0.22236700 0.23573300 1
O O11 1 0.39784700 0.75497200 0.75747300 1
O O12 1 0.78108600 0.09744100 0.73363600 1
O O13 1 0.88065600 0.61882800 0.24252900 1
|
# generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52968000
_cell_length_b 5.58373213
_cell_length_c 6.04743907
_cell_angle_alpha 63.55846673
_cell_angle_beta 64.54601636
_cell_angle_gamma 60.93567652
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7BiO6
_chemical_formula_sum 'Li7 Bi1 O6'
_cell_volume 140.59469189
_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 0.10988500 0.74253800 0.61703800 1.0
Li Li1 1 0.47143600 0.15123400 0.61368400 1.0
Li Li2 1 0.35750100 0.33541100 0.98939300 1.0
Li Li3 1 0.62668700 0.63428700 0.05240100 1.0
Li Li4 1 0.50530600 0.89508700 0.37130400 1.0
Li Li5 1 0.91158700 0.23285400 0.35391500 1.0
Li Li6 1 0.80293600 0.49130400 0.62138800 1.0
Bi Bi7 1 0.00849500 0.97890700 0.00598800 1.0
O O8 1 0.09134000 0.37251800 0.78616600 1.0
O O9 1 0.24337600 0.91725300 0.24135300 1.0
O O10 1 0.62186400 0.22236700 0.23573300 1.0
O O11 1 0.39784700 0.75497200 0.75747300 1.0
O O12 1 0.78108600 0.09744100 0.73363600 1.0
O O13 1 0.88065600 0.61882800 0.24252900 1.0
|
[
[
1.9005561608496744,
3.457495810369316,
5.838858427926127
],
[
2.6291870671453816,
0.7041941575857305,
5.207642110507742
],
[
2.3956426666972233,
1.5617815212848132,
7.666872046033007
],
[
4.283817950377033,
2.953444328871684,
3.3833218269907657
],
[
4.152600724903535,
4.167813031004528,
5.671836415220564
],
[
4.975427254504437,
1.08424313560752,
4.885694467985863
],
[
4.9034913253776224,
2.2876694817203784,
6.887600201103763
],
[
1.8246718132613118,
4.558105916789708,
2.4903051269821646
],
[
1.134281822383091,
1.7345636510012374,
5.897577340468907
],
[
2.8851624337438113,
4.271025058042397,
4.3185806282791175
],
[
3.5097707737666846,
1.0354122898281215,
3.4563719811165448
],
[
3.360964938099608,
3.515392514519315,
7.403410340813697
],
[
4.07730539235142,
0.45371664380569954,
6.535204175556587
],
[
5.523718788034364,
2.8814622515470227,
5.098250346333462
]
] |
[
[
4.9929181240541505,
0,
2.376579371468915
],
[
1.8206601585211586,
4.65632171063207,
2.486348570467242
],
[
0,
0,
6.04743907
]
] |
[
3,
3,
3,
3,
3,
3,
3,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.980656
| 1.8615
| 0
| 1
| 1
|
[
"Bi",
"Li",
"O"
] |
mp-2696
|
mp-2696
|
MgAg
|
# generated using pymatgen
data_MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529400
_cell_length_b 3.33529400
_cell_length_c 3.33529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAg
_chemical_formula_sum 'Mg1 Ag1'
_cell_volume 37.10243104
_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
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33529400
_cell_length_b 3.33529400
_cell_length_c 3.33529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAg
_chemical_formula_sum 'Mg1 Ag1'
_cell_volume 37.10243104
_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 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.667647,
1.667647,
1.6676470000000003
],
[
0,
0,
0
]
] |
[
[
3.335294,
0,
2.0422785606576862e-16
],
[
-2.0422785606576862e-16,
3.335294,
2.0422785606576862e-16
],
[
0,
0,
3.335294
]
] |
[
12,
47
] |
[
1,
1,
1
] | -0.250705
| 0
| 0
| 221
| 221
|
[
"Mg",
"Ag"
] |
mp-510232
|
mp-510232
|
Nd12Co6Sn
|
# generated using pymatgen
data_Nd12Co6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67936549
_cell_length_b 8.67936549
_cell_length_c 8.67936549
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Co6Sn
_chemical_formula_sum 'Nd12 Co6 Sn1'
_cell_volume 503.31751032
_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 0.30568700 0.49852100 0.19283400 1
Nd Nd1 1 0.80716600 0.69431300 0.50147900 1
Nd Nd2 1 0.11285200 0.80716600 0.30568700 1
Nd Nd3 1 0.80716600 0.30568700 0.11285200 1
Nd Nd4 1 0.88714800 0.19283400 0.69431300 1
Nd Nd5 1 0.19283400 0.30568700 0.49852100 1
Nd Nd6 1 0.49852100 0.19283400 0.30568700 1
Nd Nd7 1 0.50147900 0.80716600 0.69431300 1
Nd Nd8 1 0.19283400 0.69431300 0.88714800 1
Nd Nd9 1 0.30568700 0.11285200 0.80716600 1
Nd Nd10 1 0.69431300 0.88714800 0.19283400 1
Nd Nd11 1 0.69431300 0.50147900 0.80716600 1
Co Co12 1 0.61069200 0.50000000 0.11069200 1
Co Co13 1 0.11069200 0.61069200 0.50000000 1
Co Co14 1 0.50000000 0.88930800 0.38930800 1
Co Co15 1 0.88930800 0.38930800 0.50000000 1
Co Co16 1 0.50000000 0.11069200 0.61069200 1
Co Co17 1 0.38930800 0.50000000 0.88930800 1
Sn Sn18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd12Co6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02206800
_cell_length_b 10.02206800
_cell_length_c 10.02206800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Co6Sn
_chemical_formula_sum 'Nd24 Co12 Sn2'
_cell_volume 1006.63502205
_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 0.00000000 0.30568700 0.19283400 1.0
Nd Nd1 1 0.30716600 0.50000000 0.19431300 1.0
Nd Nd2 1 0.80568700 0.30716600 0.50000000 1.0
Nd Nd3 1 0.30716600 0.50000000 0.80568700 1.0
Nd Nd4 1 0.69431300 0.19283400 0.00000000 1.0
Nd Nd5 1 0.19283400 0.00000000 0.30568700 1.0
Nd Nd6 1 0.30568700 0.19283400 0.00000000 1.0
Nd Nd7 1 0.19431300 0.30716600 0.50000000 1.0
Nd Nd8 1 0.19283400 0.00000000 0.69431300 1.0
Nd Nd9 1 0.50000000 0.80568700 0.30716600 1.0
Nd Nd10 1 0.00000000 0.69431300 0.19283400 1.0
Nd Nd11 1 0.50000000 0.19431300 0.30716600 1.0
Nd Nd12 1 0.50000000 0.80568700 0.69283400 1.0
Nd Nd13 1 0.80716600 0.00000000 0.69431300 1.0
Nd Nd14 1 0.30568700 0.80716600 0.00000000 1.0
Nd Nd15 1 0.80716600 0.00000000 0.30568700 1.0
Nd Nd16 1 0.19431300 0.69283400 0.50000000 1.0
Nd Nd17 1 0.69283400 0.50000000 0.80568700 1.0
Nd Nd18 1 0.80568700 0.69283400 0.50000000 1.0
Nd Nd19 1 0.69431300 0.80716600 0.00000000 1.0
Nd Nd20 1 0.69283400 0.50000000 0.19431300 1.0
Nd Nd21 1 0.00000000 0.30568700 0.80716600 1.0
Nd Nd22 1 0.50000000 0.19431300 0.69283400 1.0
Nd Nd23 1 0.00000000 0.69431300 0.80716600 1.0
Co Co24 1 0.11069200 0.50000000 0.00000000 1.0
Co Co25 1 0.00000000 0.11069200 0.50000000 1.0
Co Co26 1 0.00000000 0.50000000 0.38930800 1.0
Co Co27 1 0.50000000 0.38930800 0.00000000 1.0
Co Co28 1 0.50000000 0.00000000 0.11069200 1.0
Co Co29 1 0.38930800 0.00000000 0.50000000 1.0
Co Co30 1 0.61069200 0.00000000 0.50000000 1.0
Co Co31 1 0.50000000 0.61069200 0.00000000 1.0
Co Co32 1 0.50000000 0.00000000 0.88930800 1.0
Co Co33 1 0.00000000 0.88930800 0.50000000 1.0
Co Co34 1 0.00000000 0.50000000 0.61069200 1.0
Co Co35 1 0.88930800 0.50000000 0.00000000 1.0
Sn Sn36 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn37 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
5.354310718957615,
2.1663035791719665,
-2.2401268750773333
],
[
3.290410703186476,
1.3665513560800648,
0.6529949552461939
],
[
3.629754968987839,
3.55381731175869,
3.5461081058275106
],
[
6.470535235998632,
1.3665584427523125,
2.9016825764806837
],
[
0.46173716138947096,
3.532854935252033,
-0.6529862764688696
],
[
0.8010814271908339,
5.720120890930656,
2.2401268741124465
],
[
2.051797382049483,
6.286920023918821,
-2.901679684694769
],
[
2.039694748327827,
0.7997522230919016,
5.794801514053408
],
[
-2.3790431056213217,
5.720113804258408,
-0.008560747122044694
],
[
0.3272457235718378,
2.166296492499719,
2.884566868697392
],
[
3.764246406805472,
4.920375754511002,
0.008554960661245479
],
[
-1.2628185885803058,
4.920368667838755,
5.133248704435972
],
[
5.6843427486702405,
2.7588981991392503,
0.6404908823216733
],
[
3.6385966834815853,
0.7844379243661108,
3.5336127126423533
],
[
2.9515369589801055,
3.5433361235053606,
-2.252630947249947
],
[
0.45289544689572364,
6.302234322644611,
-0.6404908832837143
],
[
1.139955171397204,
3.543336123505361,
5.145752776608587
],
[
-1.5928506182929305,
4.327774047871472,
2.2526309470369665
],
[
0,
0,
0
]
] |
[
[
8.18298426075462,
0,
-2.8931218312827207
],
[
-4.091492130377311,
7.086672247010722,
-2.8931218293586403
],
[
0,
0,
8.67936549
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
50
] |
[
1,
1,
1
] | -0.174716
| 0
| 0
| 204
| 204
|
[
"Co",
"Nd",
"Sn"
] |
mp-30774
|
mp-30774
|
MgNi2Sn
|
# generated using pymatgen
data_MgNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35879288
_cell_length_b 4.35879288
_cell_length_c 4.35879288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2Sn
_chemical_formula_sum 'Mg1 Ni2 Sn1'
_cell_volume 58.55765805
_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
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16426401
_cell_length_b 6.16426401
_cell_length_c 6.16426401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2Sn
_chemical_formula_sum 'Mg4 Ni8 Sn4'
_cell_volume 234.23063293
_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
Ni Ni4 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.516550242609824,
1.7794697417460572,
4.358792879999998
],
[
1.258275121304912,
0.8897348708730284,
2.1793964399999997
],
[
3.774825363914736,
2.6692046126190867,
6.538189319999999
],
[
0,
0,
0
]
] |
[
[
3.774825363914736,
0,
2.1793964400000005
],
[
1.258275121304912,
3.5589394834921153,
2.17939644
],
[
0,
0,
4.358792879999999
]
] |
[
12,
28,
28,
50
] |
[
1,
1,
1
] | -0.276059
| 0
| 0
| 225
| 225
|
[
"Mg",
"Ni",
"Sn"
] |
mp-865655
|
mp-865655
|
TiNbTc2
|
# generated using pymatgen
data_TiNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46096839
_cell_length_b 4.46096839
_cell_length_c 4.46096839
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNbTc2
_chemical_formula_sum 'Ti1 Nb1 Tc2'
_cell_volume 62.77293575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30876200
_cell_length_b 6.30876200
_cell_length_c 6.30876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNbTc2
_chemical_formula_sum 'Ti4 Nb4 Tc8'
_cell_volume 251.09174283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5755413008129113,
1.8211827190308316,
4.460968390000001
],
[
3.863311951219367,
2.7317740785462465,
6.691452585
],
[
1.2877706504064554,
0.9105913595154151,
2.230484195
]
] |
[
[
3.8633119512193668,
0,
2.2304841950000003
],
[
1.2877706504064557,
3.6423654380616624,
2.2304841950000003
],
[
0,
0,
4.46096839
]
] |
[
22,
41,
43,
43
] |
[
1,
1,
1
] | -0.454572
| 0
| 0
| 225
| 225
|
[
"Ti",
"Nb",
"Tc"
] |
mp-21455
|
mp-21455
|
EuAlO3
|
# generated using pymatgen
data_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31899100
_cell_length_b 5.33985000
_cell_length_c 7.55593300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAlO3
_chemical_formula_sum 'Eu4 Al4 O12'
_cell_volume 214.60824910
_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 0.51669100 0.50120700 0.75000000 1
Eu Eu1 1 0.01669100 0.99879300 0.75000000 1
Eu Eu2 1 0.48330900 0.49879300 0.25000000 1
Eu Eu3 1 0.98330900 0.00120700 0.25000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.00000000 0.50000000 1
Al Al6 1 0.00000000 0.50000000 0.00000000 1
Al Al7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.99441900 0.45748500 0.75000000 1
O O9 1 0.77817400 0.77806000 0.97826800 1
O O10 1 0.77817400 0.77806000 0.52173200 1
O O11 1 0.72182600 0.27806000 0.02173200 1
O O12 1 0.50558100 0.95748500 0.25000000 1
O O13 1 0.00558100 0.54251500 0.25000000 1
O O14 1 0.49441900 0.04251500 0.75000000 1
O O15 1 0.22182600 0.22194000 0.47826800 1
O O16 1 0.72182600 0.27806000 0.47826800 1
O O17 1 0.22182600 0.22194000 0.02173200 1
O O18 1 0.27817400 0.72194000 0.52173200 1
O O19 1 0.27817400 0.72194000 0.97826800 1
|
# generated using pymatgen
data_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31899100
_cell_length_b 5.33985000
_cell_length_c 7.55593300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAlO3
_chemical_formula_sum 'Eu4 Al4 O12'
_cell_volume 214.60824910
_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 0.51669100 0.50120700 0.25000000 1.0
Eu Eu1 1 0.01669100 0.99879300 0.25000000 1.0
Eu Eu2 1 0.48330900 0.49879300 0.75000000 1.0
Eu Eu3 1 0.98330900 0.00120700 0.75000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.50000000 1.0
Al Al6 1 0.00000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.99441900 0.45748500 0.25000000 1.0
O O9 1 0.77817400 0.77806000 0.02173200 1.0
O O10 1 0.77817400 0.77806000 0.47826800 1.0
O O11 1 0.72182600 0.27806000 0.97826800 1.0
O O12 1 0.50558100 0.95748500 0.75000000 1.0
O O13 1 0.00558100 0.54251500 0.75000000 1.0
O O14 1 0.49441900 0.04251500 0.25000000 1.0
O O15 1 0.22182600 0.22194000 0.52173200 1.0
O O16 1 0.72182600 0.27806000 0.52173200 1.0
O O17 1 0.22182600 0.22194000 0.97826800 1.0
O O18 1 0.27817400 0.72194000 0.47826800 1.0
O O19 1 0.27817400 0.72194000 0.02173200 1.0
|
[
[
2.748274778781,
2.67637019895,
5.66694975
],
[
0.08877927878099967,
5.33340480105,
5.66694975
],
[
2.5707162212189996,
2.66347980105,
1.8889832500000001
],
[
5.230211721219,
0.00644519895,
1.8889832500000001
],
[
2.6594955,
0,
1.6284713257108948e-16
],
[
2.6594955,
0,
3.7779665
],
[
-1.6348575526067487e-16,
2.669925,
1.6348575526067487e-16
],
[
-1.6348575526067487e-16,
2.669925,
3.7779665
],
[
5.289305711229,
2.44290127725,
5.666949750000001
],
[
4.139100502434,
4.154723691,
7.391727464044
],
[
4.139100502434,
4.154723691,
3.942172035956
],
[
3.8393859975659996,
1.484798691,
0.16420553595600032
],
[
2.689180788770999,
5.11282627725,
1.8889832500000003
],
[
0.02968528877099982,
2.89694872275,
1.8889832500000001
],
[
2.6298102112289996,
0.22702372275,
5.66694975
],
[
1.1798904975659998,
1.185126309,
3.6137609640440003
],
[
3.8393859975659996,
1.484798691,
3.6137609640440003
],
[
1.1798904975659998,
1.185126309,
0.16420553595600015
],
[
1.4796050024339995,
3.8550513090000003,
3.9421720359559997
],
[
1.4796050024339995,
3.8550513090000003,
7.391727464044
]
] |
[
[
5.318991,
0,
3.2569426514217896e-16
],
[
-3.2697151052134973e-16,
5.33985,
3.2697151052134973e-16
],
[
0,
0,
7.555933
]
] |
[
63,
63,
63,
63,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.323593
| 0
| 0.042164
| 62
| 62
|
[
"Eu",
"Al",
"O"
] |
mp-36234
|
mp-36234
|
NaTlO2
|
# generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86693899
_cell_length_b 5.86693899
_cell_length_c 5.86693899
_cell_angle_alpha 130.76403766
_cell_angle_beta 130.76403766
_cell_angle_gamma 72.18824277
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTlO2
_chemical_formula_sum 'Na2 Tl2 O4'
_cell_volume 113.26637641
_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 0.25000000 0.75000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.97883200 0.47883200 0.50000000 1
O O5 1 0.77116800 0.77116800 0.00000000 1
O O6 1 0.52116800 0.02116800 0.50000000 1
O O7 1 0.22883200 0.22883200 0.00000000 1
|
# generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88793600
_cell_length_b 4.88793600
_cell_length_c 9.48156400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTlO2
_chemical_formula_sum 'Na4 Tl4 O8'
_cell_volume 226.53275254
_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 0.00000000 0.50000000 0.75000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.75000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.50000000 0.00000000 0.52116800 1.0
O O9 1 0.50000000 0.50000000 0.72883200 1.0
O O10 1 0.50000000 0.00000000 0.97883200 1.0
O O11 1 0.00000000 0.00000000 0.77116800 1.0
O O12 1 0.00000000 0.50000000 0.02116800 1.0
O O13 1 0.00000000 0.00000000 0.22883200 1.0
O O14 1 0.00000000 0.50000000 0.47883200 1.0
O O15 1 0.50000000 0.50000000 0.27116800 1.0
|
[
[
0.4111663008378883,
3.2584490811352014,
0.8973209719104359
],
[
1.7553272409429521,
2.1722993874234673,
3.8307904669486055
],
[
0,
0,
0
],
[
3.0994881810480157,
1.0861496937117336,
0.897320971986774
],
[
3.902838267446931,
2.0803329205575074,
2.6505358602523397
],
[
2.707304395486989,
3.3504155480011604,
0.04142705563164284
],
[
2.2961380946490997,
0.09196646686595956,
-0.8558939162787924
],
[
0.8033500863989153,
0.9941832268457738,
1.7532148882655665
]
] |
[
[
4.443649121153079,
0,
-2.036148522975057
],
[
-0.9329946392671751,
4.3445987748469355,
-2.036148523127733
],
[
0,
0,
5.86693899
]
] |
[
11,
11,
81,
81,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.408544
| 0.9194
| 0.016102
| 141
| 141
|
[
"Na",
"O",
"Tl"
] |
mp-1104791
|
mp-1104791
|
Li(Mg2Si)4
|
# generated using pymatgen
data_Li(Mg2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41332300
_cell_length_b 6.41332300
_cell_length_c 6.41332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Mg2Si)4
_chemical_formula_sum 'Li1 Mg8 Si4'
_cell_volume 263.78454065
_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 0.50000000 0.50000000 1
Mg Mg1 1 0.24473200 0.75526800 0.75526800 1
Mg Mg2 1 0.75526800 0.24473200 0.75526800 1
Mg Mg3 1 0.75526800 0.75526800 0.24473200 1
Mg Mg4 1 0.24473200 0.24473200 0.24473200 1
Mg Mg5 1 0.24473200 0.75526800 0.24473200 1
Mg Mg6 1 0.75526800 0.24473200 0.24473200 1
Mg Mg7 1 0.75526800 0.75526800 0.75526800 1
Mg Mg8 1 0.24473200 0.24473200 0.75526800 1
Si Si9 1 0.00000000 0.50000000 0.50000000 1
Si Si10 1 0.00000000 0.00000000 0.00000000 1
Si Si11 1 0.50000000 0.50000000 0.00000000 1
Si Si12 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Li(Mg2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41332300
_cell_length_b 6.41332300
_cell_length_c 6.41332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Mg2Si)4
_chemical_formula_sum 'Li1 Mg8 Si4'
_cell_volume 263.78454065
_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 0.50000000 0.50000000 1.0
Mg Mg1 1 0.24473200 0.75526800 0.75526800 1.0
Mg Mg2 1 0.75526800 0.24473200 0.75526800 1.0
Mg Mg3 1 0.75526800 0.75526800 0.24473200 1.0
Mg Mg4 1 0.24473200 0.24473200 0.24473200 1.0
Mg Mg5 1 0.24473200 0.75526800 0.24473200 1.0
Mg Mg6 1 0.75526800 0.24473200 0.24473200 1.0
Mg Mg7 1 0.75526800 0.75526800 0.75526800 1.0
Mg Mg8 1 0.24473200 0.24473200 0.75526800 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
Si Si10 1 0.00000000 0.00000000 0.00000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
Si Si12 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.2066615,
3.2066615,
3.2066615000000005
],
[
1.5695453644359998,
4.843777635564001,
4.843777635564001
],
[
4.843777635564001,
1.569545364436,
4.843777635564001
],
[
4.843777635564001,
4.843777635564001,
1.5695453644360007
],
[
1.569545364436,
1.569545364436,
1.5695453644360002
],
[
1.5695453644359998,
4.843777635564001,
1.5695453644360005
],
[
4.843777635564001,
1.569545364436,
1.5695453644360005
],
[
4.843777635564001,
4.843777635564001,
4.843777635564001
],
[
1.569545364436,
1.569545364436,
4.843777635564001
],
[
-1.963513870962025e-16,
3.2066615,
3.2066615
],
[
0,
0,
0
],
[
3.2066615,
3.2066615,
3.92702774192405e-16
],
[
3.2066615,
0,
3.2066615
]
] |
[
[
6.413323,
0,
3.92702774192405e-16
],
[
-3.92702774192405e-16,
6.413323,
3.92702774192405e-16
],
[
0,
0,
6.413323
]
] |
[
3,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.107022
| 0
| 0.033031
| 221
| 221
|
[
"Li",
"Mg",
"Si"
] |
mp-1102099
|
mp-1102099
|
HoFe2
|
# generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15291500
_cell_length_b 5.15753333
_cell_length_c 8.30362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97038946
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe2
_chemical_formula_sum 'Ho4 Fe8'
_cell_volume 191.17136216
_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 0.33368500 0.66737000 0.43809100 1
Ho Ho1 1 0.66631500 0.33263000 0.56190900 1
Ho Ho2 1 0.66631500 0.33263000 0.93809100 1
Ho Ho3 1 0.33368500 0.66737000 0.06190900 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.83409300 0.16551200 0.25000000 1
Fe Fe7 1 0.83439400 0.66878900 0.25000000 1
Fe Fe8 1 0.33141900 0.16551200 0.25000000 1
Fe Fe9 1 0.16590700 0.83448800 0.75000000 1
Fe Fe10 1 0.16560600 0.33121100 0.75000000 1
Fe Fe11 1 0.66858100 0.83448800 0.75000000 1
|
# generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15522416
_cell_length_b 5.15522416
_cell_length_c 8.30362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe2
_chemical_formula_sum 'Ho4 Fe8'
_cell_volume 191.11440213
_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 0.33333333 0.66666667 0.43809100 1.0
Ho Ho1 1 0.66666667 0.33333333 0.56190900 1.0
Ho Ho2 1 0.66666667 0.33333333 0.93809100 1.0
Ho Ho3 1 0.33333333 0.66666667 0.06190900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.83376300 0.16623700 0.25000000 1.0
Fe Fe7 1 0.83376300 0.66752600 0.25000000 1.0
Fe Fe8 1 0.33247400 0.16623700 0.25000000 1.0
Fe Fe9 1 0.16623700 0.83376300 0.75000000 1.0
Fe Fe10 1 0.16623700 0.33247400 0.75000000 1.0
Fe Fe11 1 0.66752600 0.83376300 0.75000000 1.0
|
[
[
-3.329102823743211e-7,
2.981733746107786,
3.637742941784
],
[
2.576457334071134,
1.4861532522706038,
4.665881058216
],
[
2.576457334071134,
1.4861532522706038,
7.789554941784
],
[
-3.329102823743211e-7,
2.981733746107786,
0.5140690582160002
],
[
0,
0,
4.151812
],
[
0,
0,
0
],
[
3.871575614791135,
0.739488912875604,
2.0759060000000003
],
[
2.576454589924365,
2.988073677758485,
2.0759060000000003
],
[
1.281339220081135,
0.739488912875604,
2.075906
],
[
-1.2951186136302832,
3.7283980855027856,
6.227717999999999
],
[
0.000002411236486953959,
1.4798133206199047,
6.227717999999999
],
[
1.2951177810797168,
3.7283980855027856,
6.227718
]
] |
[
[
5.152915,
0,
3.1552504305141917e-16
],
[
-2.5764579988391483,
4.46788699837839,
3.158078342040145e-16
],
[
0,
0,
8.303624
]
] |
[
67,
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.077722
| 0
| 0.021979
| 194
| 194
|
[
"Fe",
"Ho"
] |
mp-5173
|
mp-5173
|
Ce(SiAu)2
|
# generated using pymatgen
data_Ce(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96414949
_cell_length_b 5.96414949
_cell_length_c 5.96414949
_cell_angle_alpha 137.36359240
_cell_angle_beta 137.36359240
_cell_angle_gamma 61.87909788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiAu)2
_chemical_formula_sum 'Ce1 Si2 Au2'
_cell_volume 96.19839124
_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
Si Si1 1 0.61335000 0.61335000 0.00000000 1
Si Si2 1 0.38665000 0.38665000 0.00000000 1
Au Au3 1 0.25000000 0.75000000 0.50000000 1
Au Au4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Ce(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33650000
_cell_length_b 4.33650000
_cell_length_c 10.23102400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiAu)2
_chemical_formula_sum 'Ce2 Si4 Au4'
_cell_volume 192.39678246
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88665000 1.0
Si Si3 1 0.00000000 0.00000000 0.61335000 1.0
Si Si4 1 0.00000000 0.00000000 0.38665000 1.0
Si Si5 1 0.50000000 0.50000000 0.11335000 1.0
Au Au6 1 0.00000000 0.50000000 0.75000000 1.0
Au Au7 1 0.50000000 0.00000000 0.75000000 1.0
Au Au8 1 0.50000000 0.00000000 0.25000000 1.0
Au Au9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1004420825225276,
2.4488947693086613,
-0.581847514314425
],
[
1.3240986895040927,
1.5437599454686461,
3.392951917989447
],
[
0.5485164160633327,
2.994491036082981,
1.4055522015700954
],
[
2.876024355963288,
0.998163678694327,
1.4055522021049272
]
] |
[
[
4.039778325913265,
0,
-1.5765225426276566
],
[
-0.6152375538866449,
3.992654714777308,
-1.5765225436973205
],
[
0,
0,
5.96414949
]
] |
[
58,
14,
14,
79,
79
] |
[
1,
1,
1
] | -0.552626
| 0
| 0
| 139
| 139
|
[
"Au",
"Ce",
"Si"
] |
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