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-27729
|
mp-27729
|
ICl3
|
# generated using pymatgen
data_ICl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01729100
_cell_length_b 6.23876685
_cell_length_c 8.83965516
_cell_angle_alpha 71.26674224
_cell_angle_beta 84.61223999
_cell_angle_gamma 85.56688699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl3
_chemical_formula_sum 'I2 Cl6'
_cell_volume 312.48534403
_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
I I0 1 0.82041600 0.00057200 0.81643600 1
I I1 1 0.17958400 0.99942800 0.18356400 1
Cl Cl2 1 0.44253500 0.25796500 0.20431200 1
Cl Cl3 1 0.55746500 0.74203500 0.79568800 1
Cl Cl4 1 0.87865300 0.73616000 0.12497900 1
Cl Cl5 1 0.12134700 0.26384000 0.87502100 1
Cl Cl6 1 0.20898400 0.74345300 0.44965000 1
Cl Cl7 1 0.79101600 0.25654700 0.55035000 1
|
# generated using pymatgen
data_ICl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01729100
_cell_length_b 6.23876685
_cell_length_c 8.83965516
_cell_angle_alpha 71.26674224
_cell_angle_beta 84.61223999
_cell_angle_gamma 85.56688699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ICl3
_chemical_formula_sum 'I2 Cl6'
_cell_volume 312.48534422
_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
I I0 1 0.82041600 0.00057200 0.81643600 1.0
I I1 1 0.17958400 0.99942800 0.18356400 1.0
Cl Cl2 1 0.44253500 0.25796500 0.20431200 1.0
Cl Cl3 1 0.55746500 0.74203500 0.79568800 1.0
Cl Cl4 1 0.87865300 0.73616000 0.12497900 1.0
Cl Cl5 1 0.12134700 0.26384000 0.87502100 1.0
Cl Cl6 1 0.20898400 0.74345300 0.44965000 1.0
Cl Cl7 1 0.79101600 0.25654700 0.55035000 1.0
|
[
[
4.91504074741457,
0.003375299290405869,
7.681691648014948
],
[
1.3710633130428247,
5.8974975860345396,
3.7266203773613635
],
[
2.727299603825262,
1.5222186738628496,
2.5729527516643453
],
[
3.5588044566321315,
4.378654211462096,
8.835359273711965
],
[
5.481212161391622,
4.343986583260812,
3.0762218656804996
],
[
0.8048918990657724,
1.5568863020641337,
8.332090159695811
],
[
1.4715758036363424,
4.387021649213487,
5.582453033961062
],
[
4.814528256821053,
1.5138512361114589,
5.82585899141525
]
] |
[
[
5.990706885568459,
0,
0.5649973361739461
],
[
0.29539717488893513,
5.9008728853249455,
2.0036595292023653
],
[
0,
0,
8.83965516
]
] |
[
53,
53,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.664355
| 1.8148
| 0
| 2
| 2
|
[
"Cl",
"I"
] |
mvc-5828
|
mvc-5828
|
MoIrO6
|
# generated using pymatgen
data_MoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35296400
_cell_length_b 5.27436200
_cell_length_c 9.19281560
_cell_angle_alpha 54.99111570
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIrO6
_chemical_formula_sum 'Mo2 Ir2 O12'
_cell_volume 212.58379875
_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
Mo Mo0 1 0.50000000 0.00000000 0.00000000 1
Mo Mo1 1 0.00000000 0.00000000 0.50000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.49289700 0.68775100 0.25136100 1
O O5 1 0.21280200 0.81683400 0.96941200 1
O O6 1 0.21573100 0.25775500 0.53053900 1
O O7 1 0.71573100 0.74224500 0.96946100 1
O O8 1 0.71280200 0.18316600 0.53058800 1
O O9 1 0.99289700 0.31224900 0.24863900 1
O O10 1 0.00710300 0.68775100 0.75136100 1
O O11 1 0.28719800 0.81683400 0.46941200 1
O O12 1 0.28426900 0.25775500 0.03053900 1
O O13 1 0.78719800 0.18316600 0.03058800 1
O O14 1 0.78426900 0.74224500 0.46946100 1
O O15 1 0.50710300 0.31224900 0.74863900 1
|
# generated using pymatgen
data_MoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27436200
_cell_length_b 5.35296400
_cell_length_c 9.19281560
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.00888430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIrO6
_chemical_formula_sum 'Mo2 Ir2 O12'
_cell_volume 212.58379880
_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
Mo Mo0 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo1 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.31224900 0.50710300 0.25136100 1.0
O O5 1 0.18316600 0.78719800 0.96941200 1.0
O O6 1 0.74224500 0.78426900 0.53053900 1.0
O O7 1 0.25775500 0.28426900 0.96946100 1.0
O O8 1 0.81683400 0.28719800 0.53058800 1.0
O O9 1 0.68775100 0.00710300 0.24863900 1.0
O O10 1 0.31224900 0.99289700 0.75136100 1.0
O O11 1 0.18316600 0.71280200 0.46941200 1.0
O O12 1 0.74224500 0.71573100 0.03053900 1.0
O O13 1 0.81683400 0.21280200 0.03058800 1.0
O O14 1 0.25775500 0.21573100 0.46946100 1.0
O O15 1 0.68775100 0.49289700 0.74863900 1.0
|
[
[
5.274361992104125,
2.6764819999999996,
0.00028860250482266593
],
[
2.6371809960520625,
0,
3.76489230780538
],
[
-1.638872557137753e-16,
2.6764819999999996,
3.764748006552969
],
[
2.637180996052062,
1.3043262495208384e-32,
0.00014430125241149706
],
[
4.953216639128889,
2.6384598967080004,
5.6371453958311255
],
[
4.1469460188439,
1.139121445128,
0.23053913661389078
],
[
4.157747912203729,
1.154800276684,
3.5350322314316633
],
[
3.7537950759524588,
3.8312822766839996,
0.2301486788785387
],
[
3.7645969693122865,
3.8156034451279996,
3.534641773696312
],
[
2.958326349027298,
5.314941896708,
5.657531527585015
],
[
2.3160356430768263,
0.038022103292,
1.8722530880257462
],
[
1.5097650227918362,
1.537360554872,
3.9951428419144492
],
[
1.5205669161516666,
1.521681723316,
7.299635936732221
],
[
1.1274159732602247,
4.2138425548719995,
7.29924547899687
],
[
1.1166140799003954,
4.198163723316,
3.994752384179098
],
[
0.32114535297523605,
2.714504103291999,
1.892639219779635
]
] |
[
[
5.274361992104125,
0,
0.00028860250482250205
],
[
-3.2777451142755063e-16,
5.352964,
3.2777451142755063e-16
],
[
0,
0,
7.529496013105938
]
] |
[
42,
42,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.435077
| 0
| 0.01831
| 14
| 14
|
[
"Ir",
"Mo",
"O"
] |
mp-556546
|
mp-556546
|
K2NiF4
|
# generated using pymatgen
data_K2NiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20137634
_cell_length_b 7.20137634
_cell_length_c 7.20137634
_cell_angle_alpha 147.12946575
_cell_angle_beta 147.12946575
_cell_angle_gamma 47.17212522
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NiF4
_chemical_formula_sum 'K2 Ni1 F4'
_cell_volume 109.59326455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35467500 0.35467500 0.00000000 1
K K1 1 0.64532500 0.64532500 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.50000000 0.00000000 0.50000000 1
F F5 1 0.15370900 0.15370900 0.00000000 1
F F6 1 0.84629100 0.84629100 0.00000000 1
|
# generated using pymatgen
data_K2NiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07499800
_cell_length_b 4.07499800
_cell_length_c 13.19954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NiF4
_chemical_formula_sum 'K4 Ni2 F8'
_cell_volume 219.18652903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.64532500 1.0
K K1 1 0.50000000 0.50000000 0.85467500 1.0
K K2 1 0.50000000 0.50000000 0.14532500 1.0
K K3 1 0.00000000 0.00000000 0.35467500 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.00000000 0.50000000 0.00000000 1.0
F F7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.00000000 0.00000000 0.84629100 1.0
F F9 1 0.50000000 0.50000000 0.65370900 1.0
F F10 1 0.50000000 0.00000000 0.50000000 1.0
F F11 1 0.00000000 0.50000000 0.50000000 1.0
F F12 1 0.50000000 0.50000000 0.34629100 1.0
F F13 1 0.00000000 0.00000000 0.15370900 1.0
|
[
[
1.2656192891605915,
1.3809868041884936,
4.290453440781348
],
[
2.3027723064144885,
2.5126814954900674,
0.6050291486085093
],
[
0,
0,
0
],
[
-0.17005100077677787,
1.9468341498392805,
-0.5764734375889015
],
[
1.9542467985643175,
1.9183419990442067e-18,
-0.5764734377161705
],
[
0.54849390376425,
0.5984918606752919,
1.8593960891775856
],
[
3.0198976918108293,
3.2951764390032685,
3.036086500212271
]
] |
[
[
3.908493597128635,
0,
-1.152946875432341
],
[
-0.3401020015535558,
3.893668299678561,
-1.152946875177803
],
[
0,
0,
7.20137634
]
] |
[
19,
19,
28,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.742585
| 3.6694
| 0
| 139
| 139
|
[
"K",
"Ni",
"F"
] |
mp-546561
|
mp-546561
|
NdCrS2O
|
# generated using pymatgen
data_NdCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11105699
_cell_length_b 6.11105699
_cell_length_c 7.98173410
_cell_angle_alpha 89.91759493
_cell_angle_beta 89.91759493
_cell_angle_gamma 35.54634829
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrS2O
_chemical_formula_sum 'Nd2 Cr2 S4 O2'
_cell_volume 173.29082462
_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 0.26585200 0.26585200 0.29389800 1
Nd Nd1 1 0.73414800 0.73414800 0.70610200 1
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.13724700 0.13724700 0.97105500 1
S S5 1 0.45523000 0.45523000 0.69821600 1
S S6 1 0.54477000 0.54477000 0.30178400 1
S S7 1 0.86275300 0.86275300 0.02894500 1
O O8 1 0.83346900 0.83346900 0.43898800 1
O O9 1 0.16653100 0.16653100 0.56101200 1
|
# generated using pymatgen
data_NdCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63878199
_cell_length_b 3.73079400
_cell_length_c 7.98173410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08653519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrS2O
_chemical_formula_sum 'Nd4 Cr4 S8 O4'
_cell_volume 346.58164867
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.76585200 0.50000000 0.70610200 1.0
Nd Nd1 1 0.73414800 0.00000000 0.29389800 1.0
Nd Nd2 1 0.26585200 0.00000000 0.70610200 1.0
Nd Nd3 1 0.23414800 0.50000000 0.29389800 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
S S8 1 0.63724700 0.50000000 0.02894500 1.0
S S9 1 0.95523000 0.50000000 0.30178400 1.0
S S10 1 0.54477000 0.00000000 0.69821600 1.0
S S11 1 0.86275300 0.00000000 0.97105500 1.0
S S12 1 0.13724700 0.00000000 0.02894500 1.0
S S13 1 0.45523000 0.00000000 0.30178400 1.0
S S14 1 0.04477000 0.50000000 0.69821600 1.0
S S15 1 0.36275300 0.50000000 0.97105500 1.0
O O16 1 0.83346900 0.00000000 0.56101200 1.0
O O17 1 0.66653100 0.50000000 0.43898800 1.0
O O18 1 0.33346900 0.50000000 0.56101200 1.0
O O19 1 0.16653100 0.00000000 0.43898800 1.0
|
[
[
-2.240843915291192e-16,
3.0941899414278837,
2.350488921274998
],
[
1.8653969988396486,
2.725194417967351,
5.640034341028084
],
[
0,
0,
3.9908670499999994
],
[
-2.3698854003221816e-16,
5.819384359395234,
0.008789162303083535
],
[
3.1820231474268176e-17,
1.5973860903478356,
7.753115378792723
],
[
-4.108757701629799e-18,
5.298316683854987,
5.580976637076064
],
[
1.8653969988396484,
0.521067675540249,
2.409546625227018
],
[
1.865396998839649,
4.221998269047399,
0.23740788351036102
],
[
1.8653969988396484,
3.8811685658863393,
3.5097473154188936
],
[
-8.018689830511533e-17,
1.938215793508896,
4.480775946884189
]
] |
[
[
3.7307939976792976,
0,
2.284452463768055e-16
],
[
-1.8653969988396488,
5.819384359395235,
0.008789162303083423
],
[
0,
0,
7.9817341
]
] |
[
60,
60,
24,
24,
16,
16,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.183866
| 0
| 0.039105
| 12
| 12
|
[
"Cr",
"Nd",
"O",
"S"
] |
mp-1219768
|
mp-1219768
|
Rb2BaBr4
|
# generated using pymatgen
data_Rb2BaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82575666
_cell_length_b 8.82575666
_cell_length_c 8.82575666
_cell_angle_alpha 110.02228477
_cell_angle_beta 110.02228477
_cell_angle_gamma 108.37462632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2BaBr4
_chemical_formula_sum 'Rb4 Ba2 Br8'
_cell_volume 529.07215180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.37500000 0.50610600 0.63110600 1
Rb Rb1 1 0.87500000 0.74389400 0.36889400 1
Rb Rb2 1 0.49389400 0.12500000 0.86889400 1
Rb Rb3 1 0.25610600 0.62500000 0.13110600 1
Ba Ba4 1 0.75000000 0.25000000 0.50000000 1
Ba Ba5 1 0.00000000 0.00000000 0.00000000 1
Br Br6 1 0.97375100 0.35882200 0.24947600 1
Br Br7 1 0.10934600 0.72427600 0.75052400 1
Br Br8 1 0.64065400 0.89117800 0.11492900 1
Br Br9 1 0.77624900 0.52572400 0.88507100 1
Br Br10 1 0.10882200 0.22375100 0.74947600 1
Br Br11 1 0.47427600 0.35934600 0.25052400 1
Br Br12 1 0.64117800 0.89065400 0.61492900 1
Br Br13 1 0.27572400 0.02624900 0.38507100 1
|
# generated using pymatgen
data_Rb2BaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12168000
_cell_length_b 10.12168000
_cell_length_c 10.32855800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2BaBr4
_chemical_formula_sum 'Rb8 Ba4 Br16'
_cell_volume 1058.14430393
_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 0.61889400 0.75000000 0.12500000 1.0
Rb Rb1 1 0.88110600 0.75000000 0.62500000 1.0
Rb Rb2 1 0.75000000 0.11889400 0.37500000 1.0
Rb Rb3 1 0.75000000 0.38110600 0.87500000 1.0
Rb Rb4 1 0.11889400 0.25000000 0.62500000 1.0
Rb Rb5 1 0.38110600 0.25000000 0.12500000 1.0
Rb Rb6 1 0.25000000 0.61889400 0.87500000 1.0
Rb Rb7 1 0.25000000 0.88110600 0.37500000 1.0
Ba Ba8 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba9 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba10 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba11 1 0.50000000 0.00000000 0.75000000 1.0
Br Br12 1 0.18272650 0.93220250 0.70845150 1.0
Br Br13 1 0.31727350 0.56779750 0.20845150 1.0
Br Br14 1 0.81727350 0.43220250 0.54154850 1.0
Br Br15 1 0.68272650 0.06779750 0.04154850 1.0
Br Br16 1 0.56779750 0.81727350 0.45845150 1.0
Br Br17 1 0.93220250 0.68272650 0.95845150 1.0
Br Br18 1 0.56779750 0.68272650 0.79154850 1.0
Br Br19 1 0.93220250 0.81727350 0.29154850 1.0
Br Br20 1 0.68272650 0.43220250 0.20845150 1.0
Br Br21 1 0.81727350 0.06779750 0.70845150 1.0
Br Br22 1 0.31727350 0.93220250 0.04154850 1.0
Br Br23 1 0.18272650 0.56779750 0.54154850 1.0
Br Br24 1 0.06779750 0.31727350 0.95845150 1.0
Br Br25 1 0.43220250 0.18272650 0.45845150 1.0
Br Br26 1 0.06779750 0.18272650 0.29154850 1.0
Br Br27 1 0.43220250 0.31727350 0.79154850 1.0
|
[
[
-0.6422963573643992,
6.325498523190639,
3.0163330644670783
],
[
3.6470703297998894,
2.7109279385102747,
1.5163849717535103
],
[
0.0038348210176029564,
1.8514264283202988,
4.4073993705443195
],
[
5.115959050969109,
3.5704294487002484,
-2.8964933581221266
],
[
0.9736320113299395,
5.421855877020548,
-1.3910663059401056
],
[
0,
0,
0
],
[
5.761050036742472,
0.7904776703049186,
3.820117385328911
],
[
-2.0502739617571852,
7.03939067194735,
-0.29610111565698055
],
[
4.055731084333227,
5.611613603575097,
-0.1942249274192605
],
[
-1.7569592144475334,
4.63137097757446,
5.73564473018851
],
[
0.07122398223904246,
3.42860092809856,
1.0949679726777823
],
[
5.754576222337265,
0.7866896003321732,
-0.5927521189149777
],
[
2.0268056640824073,
1.9932549489219873,
-1.6990484056012156
],
[
2.3869818753147105,
4.635166276688374,
4.218644576682797
]
] |
[
[
8.292323721313545,
0,
-3.0218120232754027
],
[
-4.230039799102444,
7.22914116936073,
-2.7821326124032058
],
[
0,
0,
8.82575666
]
] |
[
37,
37,
37,
37,
56,
56,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.253223
| 4.2176
| 0.017804
| 122
| 122
|
[
"Ba",
"Br",
"Rb"
] |
mp-1209571
|
mp-1209571
|
Rb2MnFe(CN)6
|
# generated using pymatgen
data_Rb2MnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10091337
_cell_length_b 7.10091337
_cell_length_c 7.10091337
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnFe(CN)6
_chemical_formula_sum 'Rb2 Mn1 Fe1 C6 N6'
_cell_volume 253.17898016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.81193000 0.18807000 0.18807000 1
C C5 1 0.18807000 0.81193000 0.81193000 1
C C6 1 0.18807000 0.81193000 0.18807000 1
C C7 1 0.81193000 0.18807000 0.81193000 1
C C8 1 0.18807000 0.18807000 0.81193000 1
C C9 1 0.81193000 0.81193000 0.18807000 1
N N10 1 0.69403700 0.30596300 0.30596300 1
N N11 1 0.30596300 0.69403700 0.69403700 1
N N12 1 0.30596300 0.69403700 0.30596300 1
N N13 1 0.69403700 0.30596300 0.69403700 1
N N14 1 0.30596300 0.30596300 0.69403700 1
N N15 1 0.69403700 0.69403700 0.30596300 1
|
# generated using pymatgen
data_Rb2MnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04220799
_cell_length_b 10.04220799
_cell_length_c 10.04220799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnFe(CN)6
_chemical_formula_sum 'Rb8 Mn4 Fe4 C24 N24'
_cell_volume 1012.71591856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
C C16 1 0.00000000 0.18807000 0.00000000 1.0
C C17 1 0.00000000 0.81193000 0.00000000 1.0
C C18 1 0.00000000 0.50000000 0.68807000 1.0
C C19 1 0.00000000 0.50000000 0.31193000 1.0
C C20 1 0.68807000 0.50000000 0.00000000 1.0
C C21 1 0.81193000 0.00000000 0.00000000 1.0
C C22 1 0.00000000 0.68807000 0.50000000 1.0
C C23 1 0.00000000 0.31193000 0.50000000 1.0
C C24 1 0.00000000 0.00000000 0.18807000 1.0
C C25 1 0.00000000 0.00000000 0.81193000 1.0
C C26 1 0.68807000 0.00000000 0.50000000 1.0
C C27 1 0.81193000 0.50000000 0.50000000 1.0
C C28 1 0.50000000 0.18807000 0.50000000 1.0
C C29 1 0.50000000 0.81193000 0.50000000 1.0
C C30 1 0.50000000 0.50000000 0.18807000 1.0
C C31 1 0.50000000 0.50000000 0.81193000 1.0
C C32 1 0.18807000 0.50000000 0.50000000 1.0
C C33 1 0.31193000 0.00000000 0.50000000 1.0
C C34 1 0.50000000 0.68807000 0.00000000 1.0
C C35 1 0.50000000 0.31193000 0.00000000 1.0
C C36 1 0.50000000 0.00000000 0.68807000 1.0
C C37 1 0.50000000 0.00000000 0.31193000 1.0
C C38 1 0.18807000 0.00000000 0.00000000 1.0
C C39 1 0.31193000 0.50000000 0.00000000 1.0
N N40 1 0.00000000 0.30596300 0.00000000 1.0
N N41 1 0.00000000 0.69403700 0.00000000 1.0
N N42 1 0.00000000 0.50000000 0.80596300 1.0
N N43 1 0.00000000 0.50000000 0.19403700 1.0
N N44 1 0.80596300 0.50000000 0.00000000 1.0
N N45 1 0.69403700 0.00000000 0.00000000 1.0
N N46 1 0.00000000 0.80596300 0.50000000 1.0
N N47 1 0.00000000 0.19403700 0.50000000 1.0
N N48 1 0.00000000 0.00000000 0.30596300 1.0
N N49 1 0.00000000 0.00000000 0.69403700 1.0
N N50 1 0.80596300 0.00000000 0.50000000 1.0
N N51 1 0.69403700 0.50000000 0.50000000 1.0
N N52 1 0.50000000 0.30596300 0.50000000 1.0
N N53 1 0.50000000 0.69403700 0.50000000 1.0
N N54 1 0.50000000 0.50000000 0.30596300 1.0
N N55 1 0.50000000 0.50000000 0.69403700 1.0
N N56 1 0.30596300 0.50000000 0.50000000 1.0
N N57 1 0.19403700 0.00000000 0.50000000 1.0
N N58 1 0.50000000 0.80596300 0.00000000 1.0
N N59 1 0.50000000 0.19403700 0.00000000 1.0
N N60 1 0.50000000 0.00000000 0.80596300 1.0
N N61 1 0.50000000 0.00000000 0.19403700 1.0
N N62 1 0.30596300 0.00000000 0.00000000 1.0
N N63 1 0.19403700 0.50000000 0.00000000 1.0
|
[
[
6.149571368492568,
4.348403616051732,
10.651370054999997
],
[
2.049857122830856,
1.449467872017244,
3.550456684999998
],
[
4.099714245661712,
2.8989357440344876,
7.100913369999997
],
[
0,
0,
0
],
[
2.820890381012455,
4.707465797307844,
4.8859254624959
],
[
5.378538110310972,
1.0904056907611308,
9.315901277504098
],
[
2.8208903810124535,
4.707465797307844,
9.315901277504098
],
[
5.378538110310972,
1.0904056907611315,
4.885925462495899
],
[
1.5420665163631972,
1.0904056907611315,
7.100913369999999
],
[
6.657361974960229,
4.707465797307844,
7.100913369999997
],
[
3.3042179925762496,
4.023937333964928,
5.723073442425309
],
[
4.895210498747176,
1.7739341541040468,
8.478753297574688
],
[
3.3042179925762496,
4.023937333964928,
8.478753297574688
],
[
4.895210498747176,
1.7739341541040468,
5.723073442425309
],
[
2.50872173949079,
1.7739341541040474,
7.10091337
],
[
5.690706751832636,
4.023937333964928,
7.100913369999999
]
] |
[
[
6.14957136849257,
0,
3.5504566849999994
],
[
2.0498571228308546,
5.797871488068976,
3.5504566850000003
],
[
0,
0,
7.100913369999999
]
] |
[
37,
37,
25,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.260475
| 0
| 0.071715
| 225
| 225
|
[
"C",
"Fe",
"Mn",
"N",
"Rb"
] |
mp-1206629
|
mp-1206629
|
Tb2Ge6Pt
|
# generated using pymatgen
data_Tb2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09646000
_cell_length_b 4.12504200
_cell_length_c 11.22775554
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.51107592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pt
_chemical_formula_sum 'Tb2 Ge6 Pt1'
_cell_volume 186.54370410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77794800 0.50000000 0.55589600 1
Tb Tb1 1 0.11660100 0.50000000 0.23320200 1
Ge Ge2 1 0.49354900 0.50000000 0.98709900 1
Ge Ge3 1 0.37988400 0.50000000 0.75976700 1
Ge Ge4 1 0.99273200 0.00000000 0.98546500 1
Ge Ge5 1 0.87880200 0.00000000 0.75760400 1
Ge Ge6 1 0.66929600 0.00000000 0.33859100 1
Ge Ge7 1 0.23934200 0.00000000 0.47868500 1
Pt Pt8 1 0.55884500 0.00000000 0.11769000 1
|
# generated using pymatgen
data_Tb2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09646000
_cell_length_b 22.07869999
_cell_length_c 4.12504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pt
_chemical_formula_sum 'Tb4 Ge12 Pt2'
_cell_volume 373.08740807
_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 0.27794800 0.50000000 1.0
Tb Tb1 1 0.00000000 0.11660100 0.50000000 1.0
Tb Tb2 1 0.00000000 0.77794800 0.50000000 1.0
Tb Tb3 1 0.50000000 0.61660100 0.50000000 1.0
Ge Ge4 1 0.00000000 0.49354950 0.50000000 1.0
Ge Ge5 1 0.00000000 0.37988350 0.50000000 1.0
Ge Ge6 1 0.50000000 0.49273250 0.00000000 1.0
Ge Ge7 1 0.50000000 0.37880200 0.00000000 1.0
Ge Ge8 1 0.50000000 0.16929550 0.00000000 1.0
Ge Ge9 1 0.00000000 0.23934250 0.00000000 1.0
Ge Ge10 1 0.50000000 0.99354950 0.50000000 1.0
Ge Ge11 1 0.50000000 0.87988350 0.50000000 1.0
Ge Ge12 1 0.00000000 0.99273250 0.00000000 1.0
Ge Ge13 1 0.00000000 0.87880200 0.00000000 1.0
Ge Ge14 1 0.00000000 0.66929550 0.00000000 1.0
Ge Ge15 1 0.50000000 0.73934250 0.00000000 1.0
Pt Pt16 1 0.50000000 0.05884500 0.00000000 1.0
Pt Pt17 1 0.00000000 0.55884500 0.00000000 1.0
|
[
[
3.133356728320237,
2.062521,
5.660104507990054
],
[
0.46963618118289124,
2.062521,
2.531199218271258
],
[
1.9878771844721301,
2.062521,
10.714077513452583
],
[
1.5300663892460742,
2.062521,
8.246591149872083
],
[
3.9984465434949454,
0,
10.322692325115959
],
[
3.5395684024655645,
0,
7.849464513131774
],
[
2.695736893517075,
0,
3.3014526385281084
],
[
0.9640025632428161,
0,
5.195698085496721
],
[
2.2508711904113428,
0,
0.9037701513302716
]
] |
[
[
4.027720012546131,
0,
-0.7472991583933442
],
[
-2.525859740824198e-16,
4.125042,
2.525859740824198e-16
],
[
0,
0,
11.22775554
]
] |
[
65,
65,
32,
32,
32,
32,
32,
32,
78
] |
[
1,
1,
1
] | -0.54378
| 0
| 0.061064
| 38
| 38
|
[
"Ge",
"Pt",
"Tb"
] |
mp-1105643
|
mp-1105643
|
Hf2Be17
|
# generated using pymatgen
data_Hf2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64684617
_cell_length_b 5.64684617
_cell_length_c 5.64684614
_cell_angle_alpha 82.80314644
_cell_angle_beta 82.80314644
_cell_angle_gamma 82.80315514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Be17
_chemical_formula_sum 'Hf2 Be17'
_cell_volume 176.13245386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83746600 0.83746600 0.83746600 1
Hf Hf1 1 0.16253400 0.16253400 0.16253400 1
Be Be2 1 0.59643600 0.59643600 0.59643600 1
Be Be3 1 0.40356400 0.40356400 0.40356400 1
Be Be4 1 0.50000000 0.50000000 0.00000000 1
Be Be5 1 0.00000000 0.50000000 0.50000000 1
Be Be6 1 0.50000000 0.00000000 0.50000000 1
Be Be7 1 0.21111400 0.50000000 0.78888600 1
Be Be8 1 0.78888600 0.21111400 0.50000000 1
Be Be9 1 0.50000000 0.78888600 0.21111400 1
Be Be10 1 0.78888600 0.50000000 0.21111400 1
Be Be11 1 0.21111400 0.78888600 0.50000000 1
Be Be12 1 0.50000000 0.21111400 0.78888600 1
Be Be13 1 0.84314300 0.33974700 0.84314300 1
Be Be14 1 0.84314300 0.84314300 0.33974700 1
Be Be15 1 0.33974700 0.84314300 0.84314300 1
Be Be16 1 0.15685700 0.66025300 0.15685700 1
Be Be17 1 0.15685700 0.15685700 0.66025300 1
Be Be18 1 0.66025300 0.15685700 0.15685700 1
|
# generated using pymatgen
data_Hf2Be17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46888567
_cell_length_b 7.46888567
_cell_length_c 10.93750838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Be17
_chemical_formula_sum 'Hf6 Be51'
_cell_volume 528.39737723
_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
Hf Hf0 1 0.33333333 0.66666667 0.50413267 1.0
Hf Hf1 1 0.33333333 0.66666667 0.82920067 1.0
Hf Hf2 1 0.00000000 0.00000000 0.83746600 1.0
Hf Hf3 1 0.00000000 0.00000000 0.16253400 1.0
Hf Hf4 1 0.66666667 0.33333333 0.17079933 1.0
Hf Hf5 1 0.66666667 0.33333333 0.49586733 1.0
Be Be6 1 0.33333333 0.66666667 0.26310267 1.0
Be Be7 1 0.33333333 0.66666667 0.07023067 1.0
Be Be8 1 0.16666667 0.33333333 0.33333333 1.0
Be Be9 1 0.00000000 0.50000000 0.00000000 1.0
Be Be10 1 0.50000000 0.50000000 0.00000000 1.0
Be Be11 1 0.04444733 0.37778067 0.16666667 1.0
Be Be12 1 0.62221933 0.66666667 0.16666667 1.0
Be Be13 1 0.33333333 0.95555267 0.16666667 1.0
Be Be14 1 0.62221933 0.95555267 0.16666667 1.0
Be Be15 1 0.04444733 0.66666667 0.16666667 1.0
Be Be16 1 0.33333333 0.37778067 0.16666667 1.0
Be Be17 1 0.50113200 0.49886800 0.34201100 1.0
Be Be18 1 0.50113200 0.00226400 0.34201100 1.0
Be Be19 1 0.99773600 0.49886800 0.34201100 1.0
Be Be20 1 0.16553467 0.83446533 0.99132233 1.0
Be Be21 1 0.16553467 0.33106933 0.99132233 1.0
Be Be22 1 0.66893067 0.83446533 0.99132233 1.0
Be Be23 1 0.00000000 0.00000000 0.59643600 1.0
Be Be24 1 0.00000000 0.00000000 0.40356400 1.0
Be Be25 1 0.83333333 0.66666667 0.66666667 1.0
Be Be26 1 0.66666667 0.83333333 0.33333333 1.0
Be Be27 1 0.16666667 0.83333333 0.33333333 1.0
Be Be28 1 0.71111400 0.71111400 0.50000000 1.0
Be Be29 1 0.28888600 0.00000000 0.50000000 1.0
Be Be30 1 0.00000000 0.28888600 0.50000000 1.0
Be Be31 1 0.28888600 0.28888600 0.50000000 1.0
Be Be32 1 0.71111400 0.00000000 0.50000000 1.0
Be Be33 1 0.00000000 0.71111400 0.50000000 1.0
Be Be34 1 0.16779867 0.83220133 0.67534433 1.0
Be Be35 1 0.16779867 0.33559733 0.67534433 1.0
Be Be36 1 0.66440267 0.83220133 0.67534433 1.0
Be Be37 1 0.83220133 0.16779867 0.32465567 1.0
Be Be38 1 0.83220133 0.66440267 0.32465567 1.0
Be Be39 1 0.33559733 0.16779867 0.32465567 1.0
Be Be40 1 0.66666667 0.33333333 0.92976933 1.0
Be Be41 1 0.66666667 0.33333333 0.73689733 1.0
Be Be42 1 0.50000000 0.00000000 0.00000000 1.0
Be Be43 1 0.33333333 0.16666667 0.66666667 1.0
Be Be44 1 0.83333333 0.16666667 0.66666667 1.0
Be Be45 1 0.37778067 0.04444733 0.83333333 1.0
Be Be46 1 0.95555267 0.33333333 0.83333333 1.0
Be Be47 1 0.66666667 0.62221933 0.83333333 1.0
Be Be48 1 0.95555267 0.62221933 0.83333333 1.0
Be Be49 1 0.37778067 0.33333333 0.83333333 1.0
Be Be50 1 0.66666667 0.04444733 0.83333333 1.0
Be Be51 1 0.83446533 0.16553467 0.00867767 1.0
Be Be52 1 0.83446533 0.66893067 0.00867767 1.0
Be Be53 1 0.33106933 0.16553467 0.00867767 1.0
Be Be54 1 0.49886800 0.50113200 0.65798900 1.0
Be Be55 1 0.49886800 0.99773600 0.65798900 1.0
Be Be56 1 0.00226400 0.50113200 0.65798900 1.0
|
[
[
1.0119488607767435,
0.9049129436736547,
1.147767291593626
],
[
5.214126057558768,
4.662617195704294,
5.913938515152202
],
[
2.5126196983431526,
2.246854733167923,
2.849850242193573
],
[
3.7134552199923583,
3.320675406210026,
4.211855564552255
],
[
3.113037459167755,
2.7837650696889744,
6.354275973372914
],
[
3.4248959389369418,
5.567530139377949,
3.8845678200593703
],
[
0.3118584797691863,
2.7837650696889744,
3.177137986686457
],
[
3.2932205567409576,
4.3921465815333125,
2.103924684216642
],
[
4.551297142879623,
1.175383557844637,
3.5308529033729137
],
[
1.4945946778826855,
2.7837650696889744,
4.957781122529186
],
[
2.9328543615945533,
1.1753835578446363,
4.957781122529186
],
[
1.6747777754558877,
4.3921465815333125,
3.5308529033729137
],
[
4.731480240452825,
2.7837650696889744,
2.103924684216642
],
[
3.796808020491997,
0.8733060750724071,
1.4637953361293217
],
[
0.9766034334653534,
0.8733060750724071,
3.95027774722017
],
[
1.290580056029132,
3.675978477114709,
1.4637953361293217
],
[
2.4292668978435135,
4.6942240643055415,
5.5979104706165055
],
[
5.249471484870157,
4.6942240643055415,
3.1114280595256574
],
[
4.935494862306379,
1.89155166226324,
5.5979104706165055
]
] |
[
[
5.602357958797138,
0,
0.7074298333729137
],
[
0.6237169595383726,
5.567530139377949,
0.7074298333729137
],
[
0,
0,
5.64684614
]
] |
[
72,
72,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] |
[
1,
1,
1
] | -0.226297
| 0
| 0.001903
| 166
| 166
|
[
"Be",
"Hf"
] |
mp-1310374
|
mp-1310374
|
MnSiO3
|
# generated using pymatgen
data_MnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43571155
_cell_length_b 6.87581544
_cell_length_c 6.87580819
_cell_angle_alpha 85.59475214
_cell_angle_beta 75.72566509
_cell_angle_gamma 75.72544938
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiO3
_chemical_formula_sum 'Mn4 Si4 O12'
_cell_volume 241.32456861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.74998600 0.26056300 0.23945300 1
Mn Mn1 1 0.75015800 0.89820700 0.60167600 1
Mn Mn2 1 0.25000000 0.73945200 0.76056200 1
Mn Mn3 1 0.24997800 0.10187800 0.39814300 1
Si Si4 1 0.22865700 0.20983000 0.88237200 1
Si Si5 1 0.27133500 0.61762500 0.29016100 1
Si Si6 1 0.77133300 0.79014900 0.11762900 1
Si Si7 1 0.72864000 0.38237500 0.70986400 1
O O8 1 0.95560900 0.36195700 0.83875400 1
O O9 1 0.54437100 0.66125500 0.13804800 1
O O10 1 0.04436400 0.63802200 0.16128200 1
O O11 1 0.45561100 0.33872900 0.86199100 1
O O12 1 0.14195400 0.13611800 0.11334400 1
O O13 1 0.35802200 0.38666200 0.36389100 1
O O14 1 0.85801000 0.86386700 0.88666800 1
O O15 1 0.64197300 0.61333800 0.63613900 1
O O16 1 0.33879800 0.03298400 0.71436100 1
O O17 1 0.16122900 0.78563000 0.46701000 1
O O18 1 0.66120500 0.96700200 0.28564800 1
O O19 1 0.83876900 0.21436100 0.53300400 1
|
# generated using pymatgen
data_MnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09040483
_cell_length_b 9.34295900
_cell_length_c 5.43571155
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.63527086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiO3
_chemical_formula_sum 'Mn8 Si8 O24'
_cell_volume 482.64913760
_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
Mn Mn0 1 0.00000000 0.73943700 0.75000000 1.0
Mn Mn1 1 0.50000000 0.60172650 0.75000000 1.0
Mn Mn2 1 0.50000000 0.76056300 0.25000000 1.0
Mn Mn3 1 0.00000000 0.89827350 0.25000000 1.0
Mn Mn4 1 0.50000000 0.23943700 0.75000000 1.0
Mn Mn5 1 0.00000000 0.10172650 0.75000000 1.0
Mn Mn6 1 0.00000000 0.26056300 0.25000000 1.0
Mn Mn7 1 0.50000000 0.39827350 0.25000000 1.0
Si Si8 1 0.70390700 0.08626300 0.22867100 1.0
Si Si9 1 0.79609300 0.58626300 0.27132900 1.0
Si Si10 1 0.79609300 0.41373700 0.77132900 1.0
Si Si11 1 0.70390700 0.91373700 0.72867100 1.0
Si Si12 1 0.20390700 0.58626300 0.22867100 1.0
Si Si13 1 0.29609300 0.08626300 0.27132900 1.0
Si Si14 1 0.29609300 0.91373700 0.77132900 1.0
Si Si15 1 0.20390700 0.41373700 0.72867100 1.0
O O16 1 0.64965250 0.98839050 0.95562300 1.0
O O17 1 0.85034750 0.48839050 0.54437700 1.0
O O18 1 0.85034750 0.51160950 0.04437700 1.0
O O19 1 0.64965250 0.01160950 0.45562300 1.0
O O20 1 0.12527700 0.73860500 0.14196800 1.0
O O21 1 0.87472300 0.73860500 0.35803200 1.0
O O22 1 0.37472300 0.76139500 0.85803200 1.0
O O23 1 0.62527700 0.76139500 0.64196800 1.0
O O24 1 0.87633550 0.09068050 0.33881200 1.0
O O25 1 0.62366450 0.59068050 0.16118800 1.0
O O26 1 0.62366450 0.40931950 0.66118800 1.0
O O27 1 0.87633550 0.90931950 0.83881200 1.0
O O28 1 0.14965250 0.48839050 0.95562300 1.0
O O29 1 0.35034750 0.98839050 0.54437700 1.0
O O30 1 0.35034750 0.01160950 0.04437700 1.0
O O31 1 0.14965250 0.51160950 0.45562300 1.0
O O32 1 0.62527700 0.23860500 0.14196800 1.0
O O33 1 0.37472300 0.23860500 0.35803200 1.0
O O34 1 0.87472300 0.26139500 0.85803200 1.0
O O35 1 0.12527700 0.26139500 0.64196800 1.0
O O36 1 0.37633550 0.59068050 0.33881200 1.0
O O37 1 0.12366450 0.09068050 0.16118800 1.0
O O38 1 0.12366450 0.90931950 0.66118800 1.0
O O39 1 0.37633550 0.40931950 0.83881200 1.0
|
[
[
4.3716541469269465,
1.7360161493297417,
2.789218125383221
],
[
5.402356477313892,
5.9843564030235274,
5.616785863381862
],
[
2.511189085268779,
4.926641977771887,
5.955071972764135
],
[
1.481389988645785,
0.6787681031513124,
3.1263945840987444
],
[
1.5434159690547695,
1.3980045847409635,
6.484297812963168
],
[
2.4268287043694126,
4.114962501313624,
2.684938326761438
],
[
5.339390194637139,
5.2644136902658705,
2.2598823720762793
],
[
4.455932355998494,
2.547595687415174,
6.059397864646911
],
[
5.61860517439868,
2.4115595743177094,
7.239033869710356
],
[
3.93561509208171,
4.405649915087861,
2.0280190810170384
],
[
1.2641114351481597,
4.2508587006891245,
1.5053641842667993
],
[
2.947157003492463,
2.256801672709917,
6.71641430335603
],
[
0.9676290075977606,
0.9068940955333864,
1.0414747937411646
],
[
2.510480684466757,
2.5761580743702543,
3.1860950557667302
],
[
5.915049880942328,
5.75556415482258,
7.702749347339806
],
[
4.372385733718879,
4.086400114358543,
5.55830231979897
],
[
1.83802011826617,
0.21975781929703067,
5.383305170763302
],
[
2.118130699795828,
5.234305589811005,
3.8420770398386463
],
[
5.044865833020361,
6.442707093617125,
3.3609511410038744
],
[
4.764736987045627,
1.4281926358940937,
4.902209590359341
]
] |
[
[
5.267890886447874,
0,
1.3402558200891492
],
[
1.6150018711921943,
6.662558188728798,
0.5281337925099515
],
[
0,
0,
6.87580819
]
] |
[
25,
25,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.783368
| 3.0305
| 0.012797
| 15
| 15
|
[
"Mn",
"O",
"Si"
] |
mp-1186935
|
mp-1186935
|
Sc2CdOs
|
# generated using pymatgen
data_Sc2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74460589
_cell_length_b 4.74460589
_cell_length_c 4.74460589
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdOs
_chemical_formula_sum 'Sc2 Cd1 Os1'
_cell_volume 75.52407825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CdOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70988600
_cell_length_b 6.70988600
_cell_length_c 6.70988600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdOs
_chemical_formula_sum 'Sc8 Cd4 Os4'
_cell_volume 302.09631272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.108949231685275,
2.905465865275912,
7.116908834999999
],
[
1.3696497438950916,
0.9684886217586374,
2.372302944999999
],
[
2.7392994877901837,
1.9369772435172743,
4.744605889999999
],
[
0,
0,
0
]
] |
[
[
4.108949231685275,
0,
2.3723029450000004
],
[
1.3696497438950908,
3.8739544870345495,
2.372302945
],
[
0,
0,
4.744605889999999
]
] |
[
21,
21,
48,
76
] |
[
1,
1,
1
] | -0.331252
| 0
| 0.001927
| 225
| 225
|
[
"Cd",
"Os",
"Sc"
] |
mp-13915
|
mp-13915
|
LiNi2Sn
|
# generated using pymatgen
data_LiNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23761599
_cell_length_b 4.23761599
_cell_length_c 4.23761599
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi2Sn
_chemical_formula_sum 'Li1 Ni2 Sn1'
_cell_volume 53.80836514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99289401
_cell_length_b 5.99289401
_cell_length_c 5.99289401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi2Sn
_chemical_formula_sum 'Li4 Ni8 Sn4'
_cell_volume 215.23346111
_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
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 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
|
[
[
2.4465887325487623,
1.7299994835598296,
4.23761599
],
[
3.6698830988231435,
2.594999225339745,
6.356423985
],
[
1.2232943662743807,
0.8649997417799139,
2.1188079949999996
],
[
0,
0,
0
]
] |
[
[
3.6698830988231435,
0,
2.1188079950000005
],
[
1.2232943662743812,
3.45999896711966,
2.118807995
],
[
0,
0,
4.237615989999999
]
] |
[
3,
28,
28,
50
] |
[
1,
1,
1
] | -0.273916
| 0
| 0
| 225
| 225
|
[
"Li",
"Ni",
"Sn"
] |
mp-866179
|
mp-866179
|
Li2NdTl
|
# generated using pymatgen
data_Li2NdTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95793152
_cell_length_b 4.95793152
_cell_length_c 4.95793152
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdTl
_chemical_formula_sum 'Li2 Nd1 Tl1'
_cell_volume 86.17604816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2NdTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01157400
_cell_length_b 7.01157400
_cell_length_c 7.01157400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NdTl
_chemical_formula_sum 'Li8 Nd4 Tl4'
_cell_volume 344.70419220
_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
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.293694646543594,
3.0361006009153515,
7.436897279999999
],
[
1.4312315488478644,
1.0120335336384503,
2.4789657599999995
],
[
2.8624630976957297,
2.0240670672769006,
4.957931519999999
],
[
0,
0,
0
]
] |
[
[
4.293694646543594,
0,
2.47896576
],
[
1.431231548847864,
4.048134134553803,
2.47896576
],
[
0,
0,
4.957931519999999
]
] |
[
3,
3,
60,
81
] |
[
1,
1,
1
] | -0.261102
| 0
| 0
| 225
| 225
|
[
"Li",
"Nd",
"Tl"
] |
mp-1094223
|
mp-1094223
|
MgSn2
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84451795
_cell_length_b 5.84451795
_cell_length_c 5.27369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999940
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 156.00665280
_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 0.66666700 0.33333300 0.50000000 1
Mg Mg1 1 0.33333300 0.66666700 0.50000000 1
Sn Sn2 1 0.66015300 0.00000000 0.00000000 1
Sn Sn3 1 0.33984700 0.33984700 0.00000000 1
Sn Sn4 1 0.00000000 0.66015300 0.00000000 1
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84451795
_cell_length_b 5.84451795
_cell_length_c 5.27369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 156.00665201
_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 0.66666667 0.33333333 0.50000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn2 1 0.66015300 0.00000000 0.00000000 1.0
Sn Sn3 1 0.33984700 0.33984700 0.00000000 1.0
Sn Sn4 1 0.00000000 0.66015300 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.6368480000000005,
1.6871670160586576,
2.92225895733203
],
[
2.6368480000000014,
3.3743340321173165,
-3.533594353870791e-8
],
[
6.585658643509201e-16,
1.7201359467194604,
0.9931209278636044
],
[
5.273696000000001,
3.341365101456514,
3.9153798858861326
],
[
5.273696,
1.9380474780266857e-16,
3.85827605824635
],
[
2.636848,
0,
1.61460373151905e-16
]
] |
[
[
5.273696,
0,
3.2292074630381e-16
],
[
1.937830448263248e-15,
5.061501048175974,
-2.9222590280039156
],
[
0,
0,
5.844517950000001
]
] |
[
12,
12,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.017288
| 0
| 0.07628
| 189
| 189
|
[
"Mg",
"Sn"
] |
mp-867168
|
mp-867168
|
Sr2SbAu
|
# generated using pymatgen
data_Sr2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61184407
_cell_length_b 5.61184407
_cell_length_c 5.61184407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SbAu
_chemical_formula_sum 'Sr2 Sb1 Au1'
_cell_volume 124.96885451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93634599
_cell_length_b 7.93634599
_cell_length_c 7.93634599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SbAu
_chemical_formula_sum 'Sr8 Sb4 Au4'
_cell_volume 499.87541686
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 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
|
[
[
4.859999526697057,
3.436538621890901,
8.417766104999998
],
[
1.6199998422323536,
1.1455128739636313,
2.805922035
],
[
0,
0,
0
],
[
3.2399996844647045,
2.2910257479272675,
5.61184407
]
] |
[
[
4.859999526697058,
0,
2.8059220349999996
],
[
1.6199998422323516,
4.582051495854535,
2.8059220349999996
],
[
0,
0,
5.61184407
]
] |
[
38,
38,
51,
79
] |
[
1,
1,
1
] | -0.979294
| 0.5963
| 0
| 225
| 225
|
[
"Sr",
"Sb",
"Au"
] |
mp-1219913
|
mp-1219913
|
Pr2CuAg
|
# generated using pymatgen
data_Pr2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72132000
_cell_length_b 3.72132000
_cell_length_c 7.43916800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuAg
_chemical_formula_sum 'Pr2 Cu1 Ag1'
_cell_volume 103.01925399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.26370600 1
Pr Pr1 1 0.50000000 0.50000000 0.73629400 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72132000
_cell_length_b 3.72132000
_cell_length_c 7.43916800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuAg
_chemical_formula_sum 'Pr2 Cu1 Ag1'
_cell_volume 103.01925399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.26370600 1.0
Pr Pr1 1 0.50000000 0.50000000 0.73629400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8606599999999998,
1.86066,
1.9617532366080002
],
[
1.8606599999999998,
1.86066,
5.477414763392
],
[
0,
0,
3.719584
],
[
0,
0,
0
]
] |
[
[
3.72132,
0,
2.278651313301514e-16
],
[
-2.278651313301514e-16,
3.72132,
2.278651313301514e-16
],
[
0,
0,
7.439168
]
] |
[
59,
59,
29,
47
] |
[
1,
1,
1
] | -0.179985
| 0
| 0.018034
| 123
| 123
|
[
"Ag",
"Cu",
"Pr"
] |
mp-674804
|
mp-674804
|
Sm2PbSe4
|
# generated using pymatgen
data_Sm2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79991035
_cell_length_b 7.79991035
_cell_length_c 7.79991035
_cell_angle_alpha 109.42184587
_cell_angle_beta 109.42184587
_cell_angle_gamma 109.57001536
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PbSe4
_chemical_formula_sum 'Sm4 Pb2 Se8'
_cell_volume 365.29688917
_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 0.12500000 0.50538200 0.88038200 1
Sm Sm1 1 0.75538200 0.87500000 0.38038200 1
Sm Sm2 1 0.62500000 0.24461800 0.11961800 1
Sm Sm3 1 0.49461800 0.37500000 0.61961800 1
Pb Pb4 1 0.25000000 0.75000000 0.50000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.38773800 0.98577000 0.25301800 1
Se Se7 1 0.86528000 0.61226200 0.59803200 1
Se Se8 1 0.01423000 0.26724800 0.40196800 1
Se Se9 1 0.23577000 0.13773800 0.75301800 1
Se Se10 1 0.86226200 0.61528000 0.09803200 1
Se Se11 1 0.51724800 0.76423000 0.90196800 1
Se Se12 1 0.73275200 0.13472000 0.74698200 1
Se Se13 1 0.38472000 0.48275200 0.24698200 1
|
# generated using pymatgen
data_Sm2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01204800
_cell_length_b 9.01204800
_cell_length_c 8.99557600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PbSe4
_chemical_formula_sum 'Sm8 Pb4 Se16'
_cell_volume 730.59377828
_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 0.25000000 0.36961800 0.12500000 1.0
Sm Sm1 1 0.13038200 0.75000000 0.37500000 1.0
Sm Sm2 1 0.25000000 0.13038200 0.62500000 1.0
Sm Sm3 1 0.36961800 0.75000000 0.87500000 1.0
Sm Sm4 1 0.75000000 0.86961800 0.62500000 1.0
Sm Sm5 1 0.63038200 0.25000000 0.87500000 1.0
Sm Sm6 1 0.75000000 0.63038200 0.12500000 1.0
Sm Sm7 1 0.86961800 0.25000000 0.37500000 1.0
Pb Pb8 1 0.50000000 0.00000000 0.25000000 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb10 1 0.00000000 0.50000000 0.75000000 1.0
Pb Pb11 1 0.50000000 0.50000000 0.50000000 1.0
Se Se12 1 0.82749300 0.57447500 0.43975500 1.0
Se Se13 1 0.42552500 0.82749300 0.56024500 1.0
Se Se14 1 0.07447500 0.67250700 0.06024500 1.0
Se Se15 1 0.42552500 0.67250700 0.18975500 1.0
Se Se16 1 0.17250700 0.07447500 0.31024500 1.0
Se Se17 1 0.32749300 0.42552500 0.81024500 1.0
Se Se18 1 0.67250700 0.92552500 0.93975500 1.0
Se Se19 1 0.07447500 0.82749300 0.68975500 1.0
Se Se20 1 0.32749300 0.07447500 0.93975500 1.0
Se Se21 1 0.92552500 0.32749300 0.06024500 1.0
Se Se22 1 0.57447500 0.17250700 0.56024500 1.0
Se Se23 1 0.92552500 0.17250700 0.68975500 1.0
Se Se24 1 0.67250700 0.57447500 0.81024500 1.0
Se Se25 1 0.82749300 0.92552500 0.31024500 1.0
Se Se26 1 0.17250700 0.42552500 0.43975500 1.0
Se Se27 1 0.57447500 0.32749300 0.18975500 1.0
|
[
[
-1.4146468231404075,
3.9791553319418647,
-0.035150598313277916
],
[
2.7420569231579948,
3.1490589631590744,
0.025643387596820177
],
[
6.017233268214039,
0.7958310663883733,
1.3319665865250765
],
[
0.02487795165632406,
4.809251700724656,
3.8648045767273067
],
[
2.760206115101645,
1.5916621327767457,
3.8999551750778174
],
[
0,
0,
0
],
[
2.804692530975851,
4.665174444465705,
-2.8010143515747616
],
[
2.9046596100547717,
0.09059740859765214,
1.0047754248650966
],
[
1.2224563652902924,
5.508933640996251,
0.9638431177993174
],
[
0.4043916053455278,
2.4493770228874787,
2.1197045864453337
],
[
4.735959947148674,
3.2931362194180256,
2.270166316734293
],
[
-2.4444955420629224,
5.489719095729369,
2.2920842020424503
],
[
0.43771281356703495,
2.46859156815436,
6.019659761446273
],
[
4.673665309456671,
1.5010647241790938,
-1.4946911526861504
]
] |
[
[
7.3560638004626036,
0,
-2.5936319759566935
],
[
-3.671303140518628,
6.366648531106984,
-2.6126463977753436
],
[
0,
0,
7.79991035
]
] |
[
62,
62,
62,
62,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.733988
| 1.6959
| 0.044833
| 122
| 122
|
[
"Pb",
"Se",
"Sm"
] |
mp-3487
|
mp-3487
|
Ca3(PO4)2
|
# generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98121093
_cell_length_b 6.98121093
_cell_length_c 6.98121106
_cell_angle_alpha 44.74344689
_cell_angle_beta 44.74344689
_cell_angle_gamma 44.74344760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(PO4)2
_chemical_formula_sum 'Ca3 P2 O8'
_cell_volume 153.37243467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.20382300 0.20382300 0.20382300 1
Ca Ca2 1 0.79617700 0.79617700 0.79617700 1
P P3 1 0.40493100 0.40493100 0.40493100 1
P P4 1 0.59506900 0.59506900 0.59506900 1
O O5 1 0.72716000 0.72716000 0.24768200 1
O O6 1 0.24768200 0.72716000 0.72716000 1
O O7 1 0.72716000 0.24768200 0.72716000 1
O O8 1 0.27284000 0.75231800 0.27284000 1
O O9 1 0.27284000 0.27284000 0.75231800 1
O O10 1 0.32328300 0.32328300 0.32328300 1
O O11 1 0.67671700 0.67671700 0.67671700 1
O O12 1 0.75231800 0.27284000 0.27284000 1
|
# generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31429398
_cell_length_b 5.31429398
_cell_length_c 18.81251175
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(PO4)2
_chemical_formula_sum 'Ca9 P6 O24'
_cell_volume 460.11730459
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.20382300 1.0
Ca Ca2 1 0.66666667 0.33333333 0.12951033 1.0
Ca Ca3 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca4 1 0.66666667 0.33333333 0.53715633 1.0
Ca Ca5 1 0.33333333 0.66666667 0.46284367 1.0
Ca Ca6 1 0.33333333 0.66666667 0.66666667 1.0
Ca Ca7 1 0.33333333 0.66666667 0.87048967 1.0
Ca Ca8 1 0.00000000 0.00000000 0.79617700 1.0
P P9 1 0.33333333 0.66666667 0.07159767 1.0
P P10 1 0.33333333 0.66666667 0.26173567 1.0
P P11 1 0.00000000 0.00000000 0.40493100 1.0
P P12 1 0.00000000 0.00000000 0.59506900 1.0
P P13 1 0.66666667 0.33333333 0.73826433 1.0
P P14 1 0.66666667 0.33333333 0.92840233 1.0
O O15 1 0.49315933 0.98631867 0.23400067 1.0
O O16 1 0.01368133 0.50684067 0.23400067 1.0
O O17 1 0.49315933 0.50684067 0.23400067 1.0
O O18 1 0.17350733 0.82649267 0.09933267 1.0
O O19 1 0.17350733 0.34701467 0.09933267 1.0
O O20 1 0.00000000 0.00000000 0.32328300 1.0
O O21 1 0.66666667 0.33333333 0.01005033 1.0
O O22 1 0.65298533 0.82649267 0.09933267 1.0
O O23 1 0.15982600 0.31965200 0.56733400 1.0
O O24 1 0.68034800 0.84017400 0.56733400 1.0
O O25 1 0.15982600 0.84017400 0.56733400 1.0
O O26 1 0.84017400 0.15982600 0.43266600 1.0
O O27 1 0.84017400 0.68034800 0.43266600 1.0
O O28 1 0.66666667 0.33333333 0.65661633 1.0
O O29 1 0.33333333 0.66666667 0.34338367 1.0
O O30 1 0.31965200 0.15982600 0.43266600 1.0
O O31 1 0.82649267 0.65298533 0.90066733 1.0
O O32 1 0.34701467 0.17350733 0.90066733 1.0
O O33 1 0.82649267 0.17350733 0.90066733 1.0
O O34 1 0.50684067 0.49315933 0.76599933 1.0
O O35 1 0.50684067 0.01368133 0.76599933 1.0
O O36 1 0.33333333 0.66666667 0.98994967 1.0
O O37 1 0.00000000 0.00000000 0.67671700 1.0
O O38 1 0.98631867 0.49315933 0.76599933 1.0
|
[
[
0,
0,
0
],
[
1.4176294568552692,
0.911186639742007,
3.536960462772407
],
[
5.537569204999719,
3.559293334264887,
7.489640707369957
],
[
2.816375549343602,
1.8102359263545857,
7.119799655479479
],
[
4.1388231125113855,
2.6602440476523084,
3.9068015146628885
],
[
5.057542258954473,
3.250754217898853,
5.022032805949004
],
[
4.078980181764608,
1.1072574209219754,
4.052195026333583
],
[
2.7012395921554315,
3.250754217898853,
4.052195026333583
],
[
4.253959069699556,
1.2197257561080406,
6.9744061438087845
],
[
1.8976564029005152,
1.2197257561080408,
6.004568364193363
],
[
2.248497489000466,
1.4452301774368708,
1.5182963456472154
],
[
4.706701172854522,
3.0252497965700234,
9.508304824495152
],
[
2.876218480090379,
3.3632225530849182,
6.974406143808783
]
] |
[
[
4.914308199331443,
0,
2.0226950550711837
],
[
2.040890462523545,
4.470479974006894,
2.0226950550711837
],
[
0,
0,
6.98121106
]
] |
[
20,
20,
20,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.284657
| 5.484
| 0.041335
| 166
| 166
|
[
"Ca",
"O",
"P"
] |
mp-1105716
|
mp-1105716
|
YGe2Pt
|
# generated using pymatgen
data_YGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36751600
_cell_length_b 8.80042800
_cell_length_c 9.56144274
_cell_angle_alpha 117.40027071
_cell_angle_beta 103.20242650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe2Pt
_chemical_formula_sum 'Y4 Ge8 Pt4'
_cell_volume 315.29362727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.26216300 0.00000000 1
Y Y1 1 0.00000000 0.73783700 0.00000000 1
Y Y2 1 0.79727800 0.29727800 0.59455600 1
Y Y3 1 0.20272200 0.70272200 0.40544400 1
Ge Ge4 1 0.42599700 0.92599700 0.85199400 1
Ge Ge5 1 0.57400300 0.07400300 0.14800600 1
Ge Ge6 1 0.42582100 0.42582100 0.85164200 1
Ge Ge7 1 0.57417900 0.57417900 0.14835800 1
Ge Ge8 1 0.19907500 0.04866400 0.39815000 1
Ge Ge9 1 0.80092500 0.95133600 0.60185000 1
Ge Ge10 1 0.19907500 0.34948600 0.39815000 1
Ge Ge11 1 0.80092500 0.65051400 0.60185000 1
Pt Pt12 1 0.35168900 0.10155900 0.70337800 1
Pt Pt13 1 0.64831100 0.89844100 0.29662200 1
Pt Pt14 1 0.35168900 0.60181900 0.70337800 1
Pt Pt15 1 0.64831100 0.39818100 0.29662200 1
|
# generated using pymatgen
data_YGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36751600
_cell_length_b 8.80042800
_cell_length_c 16.40615799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe2Pt
_chemical_formula_sum 'Y8 Ge16 Pt8'
_cell_volume 630.58725432
_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
Y Y0 1 0.00000000 0.26216300 0.00000000 1.0
Y Y1 1 0.00000000 0.73783700 0.00000000 1.0
Y Y2 1 0.50000000 0.00000000 0.29727800 1.0
Y Y3 1 0.00000000 0.50000000 0.20272200 1.0
Y Y4 1 0.50000000 0.76216300 0.50000000 1.0
Y Y5 1 0.50000000 0.23783700 0.50000000 1.0
Y Y6 1 0.00000000 0.50000000 0.79727800 1.0
Y Y7 1 0.50000000 0.00000000 0.70272200 1.0
Ge Ge8 1 0.00000000 0.50000000 0.42599700 1.0
Ge Ge9 1 0.50000000 0.00000000 0.07400300 1.0
Ge Ge10 1 0.00000000 0.00000000 0.42582100 1.0
Ge Ge11 1 0.50000000 0.50000000 0.07417900 1.0
Ge Ge12 1 0.00000000 0.84958900 0.19907500 1.0
Ge Ge13 1 0.50000000 0.65041100 0.30092500 1.0
Ge Ge14 1 0.00000000 0.15041100 0.19907500 1.0
Ge Ge15 1 0.50000000 0.34958900 0.30092500 1.0
Ge Ge16 1 0.50000000 0.00000000 0.92599700 1.0
Ge Ge17 1 0.00000000 0.50000000 0.57400300 1.0
Ge Ge18 1 0.50000000 0.50000000 0.92582100 1.0
Ge Ge19 1 0.00000000 0.00000000 0.57417900 1.0
Ge Ge20 1 0.50000000 0.34958900 0.69907500 1.0
Ge Ge21 1 0.00000000 0.15041100 0.80092500 1.0
Ge Ge22 1 0.50000000 0.65041100 0.69907500 1.0
Ge Ge23 1 0.00000000 0.84958900 0.80092500 1.0
Pt Pt24 1 0.00000000 0.74987000 0.35168900 1.0
Pt Pt25 1 0.50000000 0.75013000 0.14831100 1.0
Pt Pt26 1 0.00000000 0.25013000 0.35168900 1.0
Pt Pt27 1 0.50000000 0.24987000 0.14831100 1.0
Pt Pt28 1 0.50000000 0.24987000 0.85168900 1.0
Pt Pt29 1 0.00000000 0.25013000 0.64831100 1.0
Pt Pt30 1 0.50000000 0.75013000 0.85168900 1.0
Pt Pt31 1 0.00000000 0.74987000 0.64831100 1.0
|
[
[
4.002998652283347,
2.0331144059653634,
7.502178534427028
],
[
-0.7010174589950742,
5.72203947145198,
6.573208802105723
],
[
0.19433523080908588,
5.449717243046472,
0.8283946772786386
],
[
3.1076459624791872,
2.305436634370873,
3.685549918170211
],
[
2.3703961115477483,
0.5739046523905151,
0.5428678106058603
],
[
0.9315850817405246,
7.1812492250268285,
3.971076784842989
],
[
1.895928259581067,
4.452846498181613,
-1.4796509155808635
],
[
1.406052933707206,
3.3023073792357307,
5.993595511029712
],
[
2.7875444777099596,
5.044836169414267,
2.32105020644334
],
[
0.5144367155783128,
2.7103177080030774,
2.1928943890055095
],
[
2.5017340967588604,
7.377757069126707,
1.1027235164138438
],
[
0.8002470965294126,
0.37739680829063765,
3.4112210790350055
],
[
2.378358742470434,
3.087954926063916,
0.5768101945884928
],
[
0.923622450817839,
4.667198951353429,
3.9371344008603573
],
[
1.903062716333393,
6.967548204780718,
-1.4492387976865269
],
[
1.39891847695488,
0.7876056726366281,
5.963183393135377
]
] |
[
[
4.252079194601672,
0,
-0.9975061569191456
],
[
-0.950098001313399,
7.755153877417345,
-4.049991988715907
],
[
0,
0,
9.561442741083901
]
] |
[
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.867498
| 0
| 0
| 71
| 71
|
[
"Ge",
"Pt",
"Y"
] |
mp-8922
|
mp-8922
|
Cd(SbO3)2
|
# generated using pymatgen
data_Cd(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32647194
_cell_length_b 5.32647194
_cell_length_c 4.92531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(SbO3)2
_chemical_formula_sum 'Cd1 Sb2 O6'
_cell_volume 121.01639127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Sb Sb2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.36659600 0.36659600 0.72328200 1
O O4 1 0.63340400 0.00000000 0.72328200 1
O O5 1 0.00000000 0.63340400 0.72328200 1
O O6 1 0.36659600 0.00000000 0.27671800 1
O O7 1 0.00000000 0.36659600 0.27671800 1
O O8 1 0.63340400 0.63340400 0.27671800 1
|
# generated using pymatgen
data_Cd(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32647194
_cell_length_b 5.32647194
_cell_length_c 4.92531800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(SbO3)2
_chemical_formula_sum 'Cd1 Sb2 O6'
_cell_volume 121.01639024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sb Sb1 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.50000000 1.0
O O3 1 0.36659600 0.36659600 0.72328200 1.0
O O4 1 0.63340400 0.00000000 0.72328200 1.0
O O5 1 0.00000000 0.63340400 0.72328200 1.0
O O6 1 0.36659600 0.00000000 0.27671800 1.0
O O7 1 0.00000000 0.36659600 0.27671800 1.0
O O8 1 0.63340400 0.63340400 0.27671800 1.0
|
[
[
0,
0,
0
],
[
2.4626590000000013,
3.075240029771817,
-3.703441400449743e-8
],
[
2.4626590000000004,
1.5376200148859085,
2.6632359514827932
],
[
1.3629241463240012,
2.921804003726382,
3.6395675884715013
],
[
1.3629241463240007,
1.6910560409313435,
0.9763316332931183
],
[
1.3629241463240018,
4.612860044657725,
0.7105726071321392
],
[
3.562393853676001,
2.9218040037263817,
1.6869042811552615
],
[
3.562393853676,
1.325000358572398e-16,
1.95266330731624
],
[
3.5623938536760003,
1.6910560409313435,
-0.9763316740231218
]
] |
[
[
4.925318,
0,
3.0158874617414216e-16
],
[
1.7660651579507336e-15,
4.612860044657725,
-2.6632360255516208
],
[
0,
0,
5.32647194
]
] |
[
48,
51,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.846647
| 1.4314
| 0
| 162
| 162
|
[
"Cd",
"Sb",
"O"
] |
mp-560790
|
mp-560790
|
Cs2NaBiF6
|
# generated using pymatgen
data_Cs2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60810662
_cell_length_b 6.60810662
_cell_length_c 6.60810662
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaBiF6
_chemical_formula_sum 'Cs2 Na1 Bi1 F6'
_cell_volume 204.04038130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24452800 0.24452800 0.75547200 1
F F5 1 0.24452800 0.75547200 0.75547200 1
F F6 1 0.75547200 0.75547200 0.24452800 1
F F7 1 0.24452800 0.75547200 0.24452800 1
F F8 1 0.75547200 0.24452800 0.75547200 1
F F9 1 0.75547200 0.24452800 0.24452800 1
|
# generated using pymatgen
data_Cs2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34527400
_cell_length_b 9.34527400
_cell_length_c 9.34527400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaBiF6
_chemical_formula_sum 'Cs8 Na4 Bi4 F24'
_cell_volume 816.16152613
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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
F F16 1 0.74452800 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.75547200 0.00000000 1.0
F F18 1 0.75547200 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74452800 1.0
F F20 1 0.00000000 0.50000000 0.25547200 1.0
F F21 1 0.00000000 0.24452800 0.00000000 1.0
F F22 1 0.74452800 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.25547200 0.50000000 1.0
F F24 1 0.75547200 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24452800 1.0
F F26 1 0.00000000 0.00000000 0.75547200 1.0
F F27 1 0.00000000 0.74452800 0.50000000 1.0
F F28 1 0.24452800 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.75547200 0.50000000 1.0
F F30 1 0.25547200 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24452800 1.0
F F32 1 0.50000000 0.50000000 0.75547200 1.0
F F33 1 0.50000000 0.24452800 0.50000000 1.0
F F34 1 0.24452800 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.25547200 0.00000000 1.0
F F36 1 0.25547200 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74452800 1.0
F F38 1 0.50000000 0.00000000 0.25547200 1.0
F F39 1 0.50000000 0.74452800 0.00000000 1.0
|
[
[
5.722788203836121,
4.046622346226903,
9.91215993
],
[
1.9075960679453734,
1.3488741154089667,
3.3040533099999987
],
[
3.8151921358907472,
2.6977482308179352,
6.608106619999998
],
[
0,
0,
0
],
[
1.8658426052101855,
1.3193499587708957,
6.608106619999999
],
[
4.78986690123103,
1.3193499587708961,
8.296292834424639
],
[
5.7645416665713105,
4.076146502864974,
6.608106619999998
],
[
2.840517370550466,
4.076146502864974,
8.296292834424639
],
[
4.78986690123103,
1.3193499587708961,
4.9199204055753585
],
[
2.840517370550466,
4.076146502864974,
4.9199204055753585
]
] |
[
[
5.722788203836123,
0,
3.304053309999999
],
[
1.9075960679453725,
5.395496461635871,
3.3040533100000005
],
[
0,
0,
6.608106619999999
]
] |
[
55,
55,
11,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.933865
| 5.0613
| 0
| 225
| 225
|
[
"Bi",
"Cs",
"F",
"Na"
] |
mp-1235
|
mp-1235
|
TiIr
|
# generated using pymatgen
data_TiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94269400
_cell_length_b 2.94269400
_cell_length_c 3.49526100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIr
_chemical_formula_sum 'Ti1 Ir1'
_cell_volume 30.26703080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94269400
_cell_length_b 2.94269400
_cell_length_c 3.49526100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIr
_chemical_formula_sum 'Ti1 Ir1'
_cell_volume 30.26703080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.471347,
1.471347,
1.7476305000000003
],
[
0,
0,
0
]
] |
[
[
2.942694,
0,
1.8018803939850607e-16
],
[
-1.8018803939850607e-16,
2.942694,
1.8018803939850607e-16
],
[
0,
0,
3.495261
]
] |
[
22,
77
] |
[
1,
1,
1
] | -0.857622
| 0
| 0
| 123
| 123
|
[
"Ti",
"Ir"
] |
mp-1522
|
mp-1522
|
FeS2
|
# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39030900
_cell_length_b 4.43831600
_cell_length_c 5.41102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS2
_chemical_formula_sum 'Fe2 S4'
_cell_volume 81.42106940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.50000000 0.29399900 0.87533000 1
S S3 1 0.50000000 0.70600100 0.12467000 1
S S4 1 0.00000000 0.20600100 0.37533000 1
S S5 1 0.00000000 0.79399900 0.62467000 1
|
# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39030900
_cell_length_b 4.43831600
_cell_length_c 5.41102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS2
_chemical_formula_sum 'Fe2 S4'
_cell_volume 81.42106940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.50000000 0.29399900 0.87533000 1.0
S S3 1 0.50000000 0.70600100 0.12467000 1.0
S S4 1 0.00000000 0.20600100 0.37533000 1.0
S S5 1 0.00000000 0.79399900 0.62467000 1.0
|
[
[
1.6951544999999997,
2.219158,
2.7055110000000004
],
[
0,
0,
0
],
[
1.6951545,
1.3048604656840002,
4.736429887260001
],
[
1.6951544999999997,
3.1334555343160004,
0.6745921127400003
],
[
-5.598457744342035e-17,
0.914297534316,
2.03091888726
],
[
-2.157838967068039e-16,
3.524018465684,
3.38010311274
]
] |
[
[
3.390309,
0,
2.0759655324852318e-16
],
[
-2.7176847415022425e-16,
4.438316,
2.7176847415022425e-16
],
[
0,
0,
5.411022
]
] |
[
26,
26,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.848113
| 0.9777
| 0
| 58
| 58
|
[
"Fe",
"S"
] |
mp-1102526
|
mp-1102526
|
YVO4
|
# generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09498500
_cell_length_b 5.09498500
_cell_length_c 6.72808542
_cell_angle_alpha 112.24919727
_cell_angle_beta 112.24919727
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO4
_chemical_formula_sum 'Y2 V2 O8'
_cell_volume 147.50417826
_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 0.62500000 0.87500000 0.25000000 1
Y Y1 1 0.37500000 0.12500000 0.75000000 1
V V2 1 0.12500000 0.37500000 0.25000000 1
V V3 1 0.87500000 0.62500000 0.75000000 1
O O4 1 0.35159000 0.19975500 0.41096700 1
O O5 1 0.05937700 0.71121200 0.41096700 1
O O6 1 0.69975500 0.55937700 0.91096700 1
O O7 1 0.21121200 0.85159000 0.91096700 1
O O8 1 0.64841000 0.80024500 0.58903300 1
O O9 1 0.94062300 0.28878800 0.58903300 1
O O10 1 0.30024500 0.44062300 0.08903300 1
O O11 1 0.78878800 0.14841000 0.08903300 1
|
# generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09498500
_cell_length_b 5.09498500
_cell_length_c 11.36445199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO4
_chemical_formula_sum 'Y4 V4 O16'
_cell_volume 295.00835632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.25000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.00000000 0.50000000 0.75000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.00000000 0.50000000 0.25000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.75000000 1.0
V V7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.14610650 0.24427150 0.33048350 1.0
O O9 1 0.85389350 0.75572850 0.33048350 1.0
O O10 1 0.24427150 0.35389350 0.58048350 1.0
O O11 1 0.75572850 0.64610650 0.58048350 1.0
O O12 1 0.35389350 0.75572850 0.41951650 1.0
O O13 1 0.64610650 0.24427150 0.41951650 1.0
O O14 1 0.25572850 0.64610650 0.16951650 1.0
O O15 1 0.74427150 0.35389350 0.16951650 1.0
O O16 1 0.64610650 0.74427150 0.83048350 1.0
O O17 1 0.35389350 0.25572850 0.83048350 1.0
O O18 1 0.74427150 0.85389350 0.08048350 1.0
O O19 1 0.25572850 0.14610650 0.08048350 1.0
O O20 1 0.85389350 0.25572850 0.91951650 1.0
O O21 1 0.14610650 0.74427150 0.91951650 1.0
O O22 1 0.75572850 0.14610650 0.66951650 1.0
O O23 1 0.24427150 0.85389350 0.66951650 1.0
|
[
[
1.275114975140645,
2.9057083043335985,
-0.24712152299906398
],
[
2.6513258960384447,
1.743424982600159,
3.116921187000941
],
[
4.027536816936245,
0.5811416608667197,
-0.24712114601437082
],
[
-0.10109594575715494,
4.0679916260670375,
3.1169208100162487
],
[
0.7185249142830844,
1.63458877235304,
1.6792955090127577
],
[
3.2529338499153453,
0.2760515871782657,
1.3005472191149645
],
[
1.1057250383061246,
3.2532542631983317,
4.100868795228217
],
[
0.11331188409670387,
0.9819527397998529,
5.60705859893013
],
[
3.207915956896005,
3.014544514580718,
1.1905041549891204
],
[
0.6735070212637447,
4.373081699755493,
1.5692524448869127
],
[
2.8207158328729647,
1.3958790237354257,
-1.2310691312263387
],
[
3.8131289870823855,
3.667180547133905,
-2.737258934928253
]
] |
[
[
4.715642277385145,
0,
-1.929142312522027
],
[
-0.7892014062060551,
4.649133286933758,
-1.9291430664914127
],
[
0,
0,
6.728085043015317
]
] |
[
39,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.15454
| 2.8824
| 0.036684
| 88
| 88
|
[
"O",
"V",
"Y"
] |
mp-756613
|
mp-756613
|
LiNbTe2WO12
|
# generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19727000
_cell_length_b 5.38150941
_cell_length_c 7.49491591
_cell_angle_alpha 92.97707229
_cell_angle_beta 90.24409344
_cell_angle_gamma 90.02242213
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTe2WO12
_chemical_formula_sum 'Li1 Nb1 Te2 W1 O12'
_cell_volume 209.34163154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00096000 0.47696800 0.75856500 1
Nb Nb1 1 0.49618500 0.50526500 0.48610200 1
Te Te2 1 0.50219300 0.51005000 0.99470700 1
Te Te3 1 0.99614600 0.00476000 0.49684200 1
W W4 1 0.00476100 0.01066700 0.00156500 1
O O5 1 0.29773500 0.19520100 0.44639900 1
O O6 1 0.09779500 0.00678100 0.75105900 1
O O7 1 0.30092800 0.80911300 0.05115400 1
O O8 1 0.18719400 0.70305300 0.45067700 1
O O9 1 0.80679500 0.70076600 0.93523500 1
O O10 1 0.38001500 0.50691400 0.75535800 1
O O11 1 0.60734600 0.50719500 0.23821700 1
O O12 1 0.20120400 0.30978900 0.04787200 1
O O13 1 0.81639800 0.31048700 0.55573100 1
O O14 1 0.70760100 0.21245900 0.94208900 1
O O15 1 0.89316100 0.00827800 0.24453100 1
O O16 1 0.70358200 0.80785700 0.55109400 1
|
# generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19727000
_cell_length_b 5.38150941
_cell_length_c 7.49491591
_cell_angle_alpha 92.97707229
_cell_angle_beta 90.24409344
_cell_angle_gamma 90.02242213
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTe2WO12
_chemical_formula_sum 'Li1 Nb1 Te2 W1 O12'
_cell_volume 209.34163137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00096000 0.47696800 0.75856500 1.0
Nb Nb1 1 0.49618500 0.50526500 0.48610200 1.0
Te Te2 1 0.50219300 0.51005000 0.99470700 1.0
Te Te3 1 0.99614600 0.00476000 0.49684200 1.0
W W4 1 0.00476100 0.01066700 0.00156500 1.0
O O5 1 0.29773500 0.19520100 0.44639900 1.0
O O6 1 0.09779500 0.00678100 0.75105900 1.0
O O7 1 0.30092800 0.80911300 0.05115400 1.0
O O8 1 0.18719400 0.70305300 0.45067700 1.0
O O9 1 0.80679500 0.70076600 0.93523500 1.0
O O10 1 0.38001500 0.50691400 0.75535800 1.0
O O11 1 0.60734600 0.50719500 0.23821700 1.0
O O12 1 0.20120400 0.30978900 0.04787200 1.0
O O13 1 0.81639800 0.31048700 0.55573100 1.0
O O14 1 0.70760100 0.21245900 0.94208900 1.0
O O15 1 0.89316100 0.00827800 0.24453100 1.0
O O16 1 0.70358200 0.80785700 0.55109400 1.0
|
[
[
0.006713636553582785,
2.8109023732487466,
1.663370987757207
],
[
2.580415027494524,
2.658827348286948,
3.7243321908322238
],
[
2.6116241673723404,
2.63311158356128,
-0.08614910151670785
],
[
5.180473790630531,
5.348664093118743,
3.5150176036085643
],
[
0.028005555597556676,
5.3169184249401615,
7.206777281668642
],
[
1.5500483573561696,
4.325187405528186,
3.930847240908965
],
[
0.51153679605977,
5.337802742959794,
1.5903565698328075
],
[
1.5646191791412962,
1.025873601084319,
7.064831854339259
],
[
0.9738678897967366,
1.5958660789953492,
4.038278988155598
],
[
4.194079895795081,
1.608156978457753,
0.4196372257827494
],
[
1.9766482143174213,
2.649965217454633,
1.7041698208468294
],
[
3.1581371524396813,
2.6484550544686534,
5.5852101217952566
],
[
1.0479774724776008,
3.7093633619785993,
6.947663124935611
],
[
4.245275476657174,
3.705612138618408,
3.155119044474749
],
[
3.6801563970052724,
4.232438676659729,
0.2295909698674931
],
[
4.645226198930113,
5.3297574974437385,
5.404770353807533
],
[
3.657305883617151,
1.032623653434463,
3.32638791925121
]
] |
[
[
5.197222835897158,
0,
0.022141520478557573
],
[
0.0032967440445737803,
5.374245501706868,
-0.2794958832983489
],
[
0,
0,
7.49491591
]
] |
[
3,
41,
52,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.988482
| 1.7818
| 0.025283
| 1
| 1
|
[
"Li",
"Nb",
"O",
"Te",
"W"
] |
mp-1186031
|
mp-1186031
|
Na3Cd
|
# generated using pymatgen
data_Na3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21269333
_cell_length_b 6.21269333
_cell_length_c 6.21269333
_cell_angle_alpha 134.08864554
_cell_angle_beta 134.08864554
_cell_angle_gamma 66.94958479
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cd
_chemical_formula_sum 'Na3 Cd1'
_cell_volume 121.70379160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.50000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84613600
_cell_length_b 4.84613600
_cell_length_c 10.36437000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cd
_chemical_formula_sum 'Na6 Cd2'
_cell_volume 243.40758298
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.75000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Na Na4 1 0.50000000 0.00000000 0.25000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.146624283367562,
1.0974887226249064,
1.216261892794192
],
[
0.5151625080049465,
3.292466167874719,
1.2162618926053939
],
[
1.830893395686254,
2.1949774452498128,
-1.890084772300207
],
[
0,
0,
0
]
] |
[
[
4.46235517104887,
0,
-1.890084772111409
],
[
-0.8005683796763614,
4.3899548904996255,
-1.890084772489005
],
[
0,
0,
6.21269333
]
] |
[
11,
11,
11,
48
] |
[
1,
1,
1
] | -0.030906
| 0
| 0.00731
| 139
| 139
|
[
"Cd",
"Na"
] |
mp-1080514
|
mp-1080514
|
SrF3
|
# generated using pymatgen
data_SrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12054500
_cell_length_b 4.45722500
_cell_length_c 6.57303818
_cell_angle_alpha 80.57471018
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF3
_chemical_formula_sum 'Sr2 F6'
_cell_volume 119.09196267
_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 0.75000000 0.79272500 0.29153600 1
Sr Sr1 1 0.25000000 0.20727500 0.70846400 1
F F2 1 0.75000000 0.24895300 0.46960400 1
F F3 1 0.25000000 0.75104700 0.53039600 1
F F4 1 0.75000000 0.89355300 0.88930800 1
F F5 1 0.25000000 0.10644700 0.11069200 1
F F6 1 0.75000000 0.46724500 0.83476300 1
F F7 1 0.25000000 0.53275500 0.16523700 1
|
# generated using pymatgen
data_SrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45722500
_cell_length_b 4.12054500
_cell_length_c 6.57303818
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.42528982
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF3
_chemical_formula_sum 'Sr2 F6'
_cell_volume 119.09196267
_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 0.79272500 0.75000000 0.70846400 1.0
Sr Sr1 1 0.20727500 0.25000000 0.29153600 1.0
F F2 1 0.24895300 0.75000000 0.53039600 1.0
F F3 1 0.75104700 0.25000000 0.46960400 1.0
F F4 1 0.89355300 0.75000000 0.11069200 1.0
F F5 1 0.10644700 0.25000000 0.88930800 1.0
F F6 1 0.46724500 0.75000000 0.16523700 1.0
F F7 1 0.53275500 0.25000000 0.83476300 1.0
|
[
[
1.03013625,
0.9113990260270318,
1.7649827901332547
],
[
3.09040875,
3.48565332484515,
4.078133939082881
],
[
1.0301362499999998,
3.3023929769654994,
2.5385197056338513
],
[
3.09040875,
1.094659373906682,
3.304597023582285
],
[
1.03013625,
0.4680530315932909,
5.76775748910785
],
[
3.0904087499999995,
3.9289993192788906,
0.07535924010828614
],
[
1.0301362499999998,
2.342551625188909,
5.098059767738982
],
[
3.09040875,
2.0545007256832726,
0.7450569614771536
]
] |
[
[
4.120545,
0,
2.523106122496315e-16
],
[
-2.692418043589481e-16,
4.3970523508721815,
-0.7299214507838641
],
[
0,
0,
6.57303818
]
] |
[
38,
38,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.207891
| 0
| 0
| 11
| 11
|
[
"F",
"Sr"
] |
mp-31144
|
mp-31144
|
Rb3Au7
|
# generated using pymatgen
data_Rb3Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45464253
_cell_length_b 7.45464253
_cell_length_c 7.34755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.15737396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Au7
_chemical_formula_sum 'Rb3 Au7'
_cell_volume 287.92891304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.66046200 0.33953800 0.50000000 1
Rb Rb2 1 0.33953800 0.66046200 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
Au Au4 1 0.50000000 0.00000000 0.00000000 1
Au Au5 1 0.00000000 0.50000000 0.00000000 1
Au Au6 1 0.10720500 0.89279500 0.19508500 1
Au Au7 1 0.89279500 0.10720500 0.19508500 1
Au Au8 1 0.89279500 0.10720500 0.80491500 1
Au Au9 1 0.10720500 0.89279500 0.80491500 1
|
# generated using pymatgen
data_Rb3Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68661400
_cell_length_b 13.78220600
_cell_length_c 7.34755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Au7
_chemical_formula_sum 'Rb6 Au14'
_cell_volume 575.85782605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.83953800 0.50000000 1.0
Rb Rb2 1 0.00000000 0.66046200 0.50000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb4 1 0.00000000 0.33953800 0.50000000 1.0
Rb Rb5 1 0.50000000 0.16046200 0.50000000 1.0
Au Au6 1 0.00000000 0.00000000 0.50000000 1.0
Au Au7 1 0.25000000 0.75000000 0.00000000 1.0
Au Au8 1 0.75000000 0.75000000 0.00000000 1.0
Au Au9 1 0.00000000 0.89279500 0.19508500 1.0
Au Au10 1 0.50000000 0.60720500 0.19508500 1.0
Au Au11 1 0.50000000 0.60720500 0.80491500 1.0
Au Au12 1 0.00000000 0.89279500 0.80491500 1.0
Au Au13 1 0.50000000 0.50000000 0.50000000 1.0
Au Au14 1 0.75000000 0.25000000 0.00000000 1.0
Au Au15 1 0.25000000 0.25000000 0.00000000 1.0
Au Au16 1 0.50000000 0.39279500 0.19508500 1.0
Au Au17 1 0.00000000 0.10720500 0.19508500 1.0
Au Au18 1 0.00000000 0.10720500 0.80491500 1.0
Au Au19 1 0.50000000 0.39279500 0.80491500 1.0
|
[
[
2.6283649843690373,
6.620936824593838e-32,
-1.0844778490057876
],
[
3.4718703886126865,
3.673777,
0.9598608810775989
],
[
1.7848595801253888,
3.673777,
4.325825950910826
],
[
5.907884003561084e-16,
3.673777,
2.2495396219155826e-16
],
[
2.6283649843690373,
1.2367027942922334e-31,
2.642843415994212
],
[
5.256729968738076,
7.347554,
1.5583655669884244
],
[
0.5635477362985659,
1.43339757209,
1.3658270092519698
],
[
4.6931822324395105,
1.43339757209,
3.919859822736455
],
[
4.693182232439511,
5.914156427910001,
3.9198598227364556
],
[
0.5635477362985667,
5.914156427910001,
1.36582700925197
]
] |
[
[
5.2567299687380755,
0,
-2.168955698011576
],
[
1.1815768007122167e-15,
7.347554,
4.499079243831165e-16
],
[
0,
0,
7.45464253
]
] |
[
37,
37,
37,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.276467
| 0
| 0
| 65
| 65
|
[
"Rb",
"Au"
] |
mp-1209354
|
mp-1209354
|
Pr2SO6
|
# generated using pymatgen
data_Pr2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30032600
_cell_length_b 7.43421375
_cell_length_c 8.38497905
_cell_angle_alpha 106.17802555
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.81159200
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2SO6
_chemical_formula_sum 'Pr4 S2 O12'
_cell_volume 245.49710727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.67422400 0.33704300 0.58529500 1
Pr Pr1 1 0.32577600 0.66295700 0.41470500 1
Pr Pr2 1 0.33718100 0.66295700 0.91470500 1
Pr Pr3 1 0.66281900 0.33704300 0.08529500 1
S S4 1 0.93744100 0.00000000 0.75000000 1
S S5 1 0.06255900 0.00000000 0.25000000 1
O O6 1 0.76656000 0.50543100 0.87625000 1
O O7 1 0.23344000 0.49456900 0.12375000 1
O O8 1 0.26112900 0.49456900 0.62375000 1
O O9 1 0.73887100 0.50543100 0.37625000 1
O O10 1 0.73023100 0.99499700 0.60411600 1
O O11 1 0.26976900 0.00500300 0.39588400 1
O O12 1 0.73523400 0.00500300 0.89588400 1
O O13 1 0.26476600 0.99499700 0.10411600 1
O O14 1 0.22077100 0.18043900 0.79084500 1
O O15 1 0.77922900 0.81956100 0.20915500 1
O O16 1 0.04033100 0.81956100 0.70915500 1
O O17 1 0.95966900 0.18043900 0.29084500 1
|
# generated using pymatgen
data_Pr2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.23296580
_cell_length_b 4.30032600
_cell_length_c 8.38497905
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.92157750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2SO6
_chemical_formula_sum 'Pr8 S4 O24'
_cell_volume 490.99421435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.83147850 0.50570250 0.41470500 1.0
Pr Pr1 1 0.66852150 0.99429750 0.58529500 1.0
Pr Pr2 1 0.66852150 0.00570250 0.08529500 1.0
Pr Pr3 1 0.83147850 0.49429750 0.91470500 1.0
Pr Pr4 1 0.33147850 0.00570250 0.41470500 1.0
Pr Pr5 1 0.16852150 0.49429750 0.58529500 1.0
Pr Pr6 1 0.16852150 0.50570250 0.08529500 1.0
Pr Pr7 1 0.33147850 0.99429750 0.91470500 1.0
S S8 1 0.00000000 0.93744100 0.25000000 1.0
S S9 1 0.00000000 0.06255900 0.75000000 1.0
S S10 1 0.50000000 0.43744100 0.25000000 1.0
S S11 1 0.50000000 0.56255900 0.75000000 1.0
O O12 1 0.74728450 0.51384450 0.12375000 1.0
O O13 1 0.75271550 0.98615550 0.87625000 1.0
O O14 1 0.75271550 0.01384450 0.37625000 1.0
O O15 1 0.74728450 0.48615550 0.62375000 1.0
O O16 1 0.50250150 0.23273250 0.39588400 1.0
O O17 1 0.99749850 0.26726750 0.60411600 1.0
O O18 1 0.99749850 0.73273250 0.10411600 1.0
O O19 1 0.50250150 0.76726750 0.89588400 1.0
O O20 1 0.90978050 0.13055150 0.20915500 1.0
O O21 1 0.59021950 0.36944850 0.79084500 1.0
O O22 1 0.59021950 0.63055150 0.29084500 1.0
O O23 1 0.90978050 0.86944850 0.70915500 1.0
O O24 1 0.24728450 0.01384450 0.12375000 1.0
O O25 1 0.25271550 0.48615550 0.87625000 1.0
O O26 1 0.25271550 0.51384450 0.37625000 1.0
O O27 1 0.24728450 0.98615550 0.62375000 1.0
O O28 1 0.00250150 0.73273250 0.39588400 1.0
O O29 1 0.49749850 0.76726750 0.60411600 1.0
O O30 1 0.49749850 0.23273250 0.10411600 1.0
O O31 1 0.00250150 0.26726750 0.89588400 1.0
O O32 1 0.40978050 0.63055150 0.20915500 1.0
O O33 1 0.09021950 0.86944850 0.79084500 1.0
O O34 1 0.09021950 0.13055150 0.29084500 1.0
O O35 1 0.40978050 0.36944850 0.70915500 1.0
|
[
[
2.1746852720901075,
2.2947127513812537,
4.209555207906765
],
[
-0.024523271739685045,
4.513655176097595,
2.1040824845721318
],
[
0.024521946290314792,
4.513655176097595,
6.296572009572132
],
[
2.1256400540601073,
2.2947127513812537,
0.017065682906764818
],
[
4.031301905766,
0,
6.2887342875000005
],
[
0.26902409423400003,
0,
2.0962447625
],
[
2.209698358053114,
3.4411602099535616,
6.300417758889251
],
[
-0.059536357702691854,
3.367207717525287,
0.01321993358964528
],
[
0.05953536891130793,
3.367207717525287,
4.205709458589646
],
[
2.0906266314391146,
3.4411602099535616,
2.107928233889251
],
[
1.0008246261466687,
6.774305662737673,
3.0045215670603747
],
[
1.1493373742037531,
0.03406226474117668,
3.309116125418522
],
[
3.1509886157937532,
0.03406226474117668,
7.501605650418522
],
[
-1.000826615443331,
6.774305662737673,
-1.1879679579396254
],
[
0.5614138294132298,
1.228495100466356,
6.2574679935874995
],
[
1.5887481709371924,
5.579872827012493,
0.056169698891397134
],
[
-1.5887541098108076,
5.579872827012493,
4.248659223891397
],
[
3.73891611016123,
1.228495100466356,
2.0649784685875
]
] |
[
[
4.300326,
0,
2.6331902355950704e-16
],
[
-2.150163999649578,
6.808367927478849,
-2.0713413575211037
],
[
0,
0,
8.38497905
]
] |
[
59,
59,
59,
59,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.172829
| 5.1158
| 0
| 15
| 15
|
[
"O",
"Pr",
"S"
] |
mp-1215437
|
mp-1215437
|
ZnAg
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84132265
_cell_length_b 2.84132265
_cell_length_c 4.52463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.81535070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn1 Ag1'
_cell_volume 33.41761577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10266600
_cell_length_b 4.76087400
_cell_length_c 4.52463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn2 Ag2'
_cell_volume 66.83523165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.8470118946057722,
1.2996941683946777,
2.2623185
],
[
0,
0,
0
]
] |
[
[
2.84132265,
0,
1.7398083443336877e-16
],
[
-1.1472988607884558,
2.5993883367893558,
1.7398083443336877e-16
],
[
0,
0,
4.524637
]
] |
[
30,
47
] |
[
1,
1,
1
] | -0.016355
| 0
| 0.038174
| 65
| 65
|
[
"Ag",
"Zn"
] |
mp-9775
|
mp-9775
|
NaSrAs
|
# generated using pymatgen
data_NaSrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89199598
_cell_length_b 7.89199598
_cell_length_c 4.61560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999984
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrAs
_chemical_formula_sum 'Na3 Sr3 As3'
_cell_volume 248.96168110
_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 0.24179100 0.00000000 0.00000000 1
Na Na1 1 0.75820900 0.75820900 0.00000000 1
Na Na2 1 0.00000000 0.24179100 0.00000000 1
Sr Sr3 1 0.00000000 0.58548000 0.50000000 1
Sr Sr4 1 0.58548000 0.00000000 0.50000000 1
Sr Sr5 1 0.41452000 0.41452000 0.50000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.00000000 0.00000000 0.50000000 1
As As8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_NaSrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89199598
_cell_length_b 7.89199598
_cell_length_c 4.61560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrAs
_chemical_formula_sum 'Na3 Sr3 As3'
_cell_volume 248.96168066
_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 0.24179100 0.00000000 0.00000000 1.0
Na Na1 1 0.75820900 0.75820900 0.00000000 1.0
Na Na2 1 0.00000000 0.24179100 0.00000000 1.0
Sr Sr3 1 0.00000000 0.58548000 0.50000000 1.0
Sr Sr4 1 0.58548000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.41452000 0.41452000 0.50000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.00000000 0.00000000 0.50000000 1.0
As As8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.9840054799272525e-15,
5.182107560152489,
2.9918911755287367
],
[
4.615600000000001,
1.6525614561114819,
-0.9541068046149116
],
[
4.6156,
2.1715266471508637e-16,
1.90821360000018
],
[
2.3078,
4.727991765935218e-16,
4.620605806370399
],
[
2.3078000000000007,
2.8331070006217405,
1.6356950789032736
],
[
2.307800000000001,
4.00156201564223,
5.581693065640332
],
[
8.722333287731364e-16,
2.278223005421324,
3.945997983638002
],
[
2.3078,
0,
1.4131199415361307e-16
],
[
4.6156000000000015,
4.556446010842648,
-1.2723998433475786e-8
]
] |
[
[
4.6156,
0,
2.8262398830722615e-16
],
[
2.6166999863194086e-15,
6.834669016263971,
-3.945998009085996
],
[
0,
0,
7.89199598
]
] |
[
11,
11,
11,
38,
38,
38,
33,
33,
33
] |
[
1,
1,
1
] | -0.869874
| 0.8069
| 0
| 189
| 189
|
[
"As",
"Na",
"Sr"
] |
mp-1209068
|
mp-1209068
|
ReNiO4
|
# generated using pymatgen
data_ReNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55212253
_cell_length_b 5.55212253
_cell_length_c 4.74782324
_cell_angle_alpha 87.77589124
_cell_angle_beta 87.77589124
_cell_angle_gamma 63.27925730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReNiO4
_chemical_formula_sum 'Re2 Ni2 O8'
_cell_volume 130.59119038
_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 0.72886400 0.27113600 0.50000000 1
Re Re1 1 0.27113600 0.72886400 0.50000000 1
Ni Ni2 1 0.76170600 0.76170600 0.00863700 1
Ni Ni3 1 0.23829400 0.23829400 0.99136300 1
O O4 1 0.90973500 0.90973500 0.31850400 1
O O5 1 0.09026500 0.09026500 0.68149600 1
O O6 1 0.39020500 0.39020500 0.29049900 1
O O7 1 0.60979500 0.60979500 0.70950100 1
O O8 1 0.39801900 0.88222200 0.21601200 1
O O9 1 0.60198100 0.11777800 0.78398800 1
O O10 1 0.11777800 0.60198100 0.78398800 1
O O11 1 0.88222200 0.39801900 0.21601200 1
|
# generated using pymatgen
data_ReNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45375799
_cell_length_b 5.82500800
_cell_length_c 4.74782324
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.61265472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReNiO4
_chemical_formula_sum 'Re4 Ni4 O16'
_cell_volume 261.18238053
_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 0.50000000 0.77113600 0.50000000 1.0
Re Re1 1 0.50000000 0.22886400 0.50000000 1.0
Re Re2 1 0.00000000 0.27113600 0.50000000 1.0
Re Re3 1 0.00000000 0.72886400 0.50000000 1.0
Ni Ni4 1 0.23829400 0.00000000 0.00863700 1.0
Ni Ni5 1 0.76170600 0.00000000 0.99136300 1.0
Ni Ni6 1 0.73829400 0.50000000 0.00863700 1.0
Ni Ni7 1 0.26170600 0.50000000 0.99136300 1.0
O O8 1 0.09026500 0.00000000 0.31850400 1.0
O O9 1 0.90973500 0.00000000 0.68149600 1.0
O O10 1 0.60979500 0.00000000 0.29049900 1.0
O O11 1 0.39020500 0.00000000 0.70950100 1.0
O O12 1 0.35987950 0.24210150 0.21601200 1.0
O O13 1 0.64012050 0.75789850 0.78398800 1.0
O O14 1 0.64012050 0.24210150 0.78398800 1.0
O O15 1 0.35987950 0.75789850 0.21601200 1.0
O O16 1 0.59026500 0.50000000 0.31850400 1.0
O O17 1 0.40973500 0.50000000 0.68149600 1.0
O O18 1 0.10979500 0.50000000 0.29049900 1.0
O O19 1 0.89020500 0.50000000 0.70950100 1.0
O O20 1 0.85987950 0.74210150 0.21601200 1.0
O O21 1 0.14012050 0.25789850 0.78398800 1.0
O O22 1 0.14012050 0.74210150 0.78398800 1.0
O O23 1 0.85987950 0.25789850 0.21601200 1.0
|
[
[
2.4586205069781,
3.613550134434821,
3.4170945747346817
],
[
2.4043000898726743,
1.3442336694501578,
4.815752446279105
],
[
4.731549833855757,
1.181410133762967,
2.1005946405849665
],
[
0.1313707629950166,
3.776373670122011,
6.13225238042882
],
[
3.2438971816509166,
0.4475143550576777,
0.8520750974559707
],
[
1.6190234151998577,
4.510269448827301,
7.380771923557814
],
[
3.4384145155764965,
3.02323177469004,
5.038720260198062
],
[
1.4245060812742774,
1.934552029194938,
3.194126760815722
],
[
3.7334095808911205,
0.5839178608539658,
3.7807550450393963
],
[
1.1295110159596538,
4.373865943031014,
4.4520919759743895
],
[
1.0720487044477984,
1.9732921518384958,
5.93164825694349
],
[
3.7908718924029756,
2.9844916520464837,
2.3011987640702967
]
] |
[
[
4.744246587165053,
0,
0.18425481935852653
],
[
0.11867400968572128,
4.957783803884978,
2.4964696716552575
],
[
0,
0,
5.552122530000001
]
] |
[
75,
75,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.786119
| 0
| 0.066941
| 12
| 12
|
[
"Ni",
"O",
"Re"
] |
mp-1223776
|
mp-1223776
|
In2AgSe3Cl
|
# generated using pymatgen
data_In2AgSe3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06875927
_cell_length_b 8.06875927
_cell_length_c 8.06875898
_cell_angle_alpha 61.13748306
_cell_angle_beta 61.13748306
_cell_angle_gamma 61.13748260
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AgSe3Cl
_chemical_formula_sum 'In4 Ag2 Se6 Cl2'
_cell_volume 380.96256828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.60187900 0.60187900 0.60187900 1
Ag Ag5 1 0.39812100 0.39812100 0.39812100 1
Se Se6 1 0.24143200 0.78391500 0.24143200 1
Se Se7 1 0.78391500 0.24143200 0.24143200 1
Se Se8 1 0.24143200 0.24143200 0.78391500 1
Se Se9 1 0.75856800 0.21608500 0.75856800 1
Se Se10 1 0.21608500 0.75856800 0.75856800 1
Se Se11 1 0.75856800 0.75856800 0.21608500 1
Cl Cl12 1 0.24916000 0.24916000 0.24916000 1
Cl Cl13 1 0.75084000 0.75084000 0.75084000 1
|
# generated using pymatgen
data_In2AgSe3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20708596
_cell_length_b 8.20708596
_cell_length_c 19.59273060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AgSe3Cl
_chemical_formula_sum 'In12 Ag6 Se18 Cl6'
_cell_volume 1142.88771036
_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
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.83333333 0.16666667 0.16666667 1.0
In In2 1 0.33333333 0.16666667 0.16666667 1.0
In In3 1 0.16666667 0.33333333 0.83333333 1.0
In In4 1 0.66666667 0.33333333 0.33333333 1.0
In In5 1 0.50000000 0.50000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.83333333 0.66666667 0.16666667 1.0
In In8 1 0.33333333 0.66666667 0.66666667 1.0
In In9 1 0.16666667 0.83333333 0.83333333 1.0
In In10 1 0.66666667 0.83333333 0.83333333 1.0
In In11 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag12 1 0.33333333 0.66666667 0.26854567 1.0
Ag Ag13 1 0.33333333 0.66666667 0.06478767 1.0
Ag Ag14 1 0.00000000 0.00000000 0.60187900 1.0
Ag Ag15 1 0.00000000 0.00000000 0.39812100 1.0
Ag Ag16 1 0.66666667 0.33333333 0.93521233 1.0
Ag Ag17 1 0.66666667 0.33333333 0.73145433 1.0
Se Se18 1 0.15250567 0.84749433 0.08892633 1.0
Se Se19 1 0.69498867 0.84749433 0.08892633 1.0
Se Se20 1 0.15250567 0.30501133 0.08892633 1.0
Se Se21 1 0.51416100 0.48583900 0.24440700 1.0
Se Se22 1 0.97167800 0.48583900 0.24440700 1.0
Se Se23 1 0.51416100 0.02832200 0.24440700 1.0
Se Se24 1 0.81917233 0.18082767 0.42225967 1.0
Se Se25 1 0.36165533 0.18082767 0.42225967 1.0
Se Se26 1 0.81917233 0.63834467 0.42225967 1.0
Se Se27 1 0.18082767 0.81917233 0.57774033 1.0
Se Se28 1 0.63834467 0.81917233 0.57774033 1.0
Se Se29 1 0.18082767 0.36165533 0.57774033 1.0
Se Se30 1 0.48583900 0.51416100 0.75559300 1.0
Se Se31 1 0.02832200 0.51416100 0.75559300 1.0
Se Se32 1 0.48583900 0.97167800 0.75559300 1.0
Se Se33 1 0.84749433 0.15250567 0.91107367 1.0
Se Se34 1 0.30501133 0.15250567 0.91107367 1.0
Se Se35 1 0.84749433 0.69498867 0.91107367 1.0
Cl Cl36 1 0.33333333 0.66666667 0.91582667 1.0
Cl Cl37 1 0.33333333 0.66666667 0.41750667 1.0
Cl Cl38 1 0.00000000 0.00000000 0.24916000 1.0
Cl Cl39 1 0.00000000 0.00000000 0.75084000 1.0
Cl Cl40 1 0.66666667 0.33333333 0.58249333 1.0
Cl Cl41 1 0.66666667 0.33333333 0.08417333 1.0
|
[
[
0,
0,
0
],
[
3.533231031397931,
1.2076643957397341e-16,
1.9474335721840281
],
[
1.1502754573336567,
3.3407466071956335,
10.016192552184028
],
[
0,
0,
4.03437949
],
[
3.7292045736006165,
2.6600427600066654,
6.31359919864249
],
[
5.637808403862559,
4.021450454384602,
9.544894070093623
],
[
3.2720807610765985,
5.068366944654355,
9.916846308800398
],
[
5.857506538446819,
1.4437704612317368,
9.916846308800398
],
[
7.105516300288286,
5.068366944654355,
7.652580944131274
],
[
6.094932216386576,
1.6131262697369122,
5.941646959935714
],
[
3.5095064390163575,
5.23772275315953,
5.941646959935712
],
[
2.2614966771748892,
1.6131262697369122,
8.205912324604837
],
[
7.033128023998451,
5.016732365093539,
11.907191085897821
],
[
2.3338849534647252,
1.6647608492977284,
3.9513021828382904
]
] |
[
[
7.066462062795862,
0,
3.894867144368056
],
[
2.3005509146673133,
6.681493214391267,
3.894867144368056
],
[
0,
0,
8.06875898
]
] |
[
49,
49,
49,
49,
47,
47,
34,
34,
34,
34,
34,
34,
17,
17
] |
[
1,
1,
1
] | -0.830802
| 0.7235
| 0.010106
| 166
| 166
|
[
"Ag",
"Cl",
"In",
"Se"
] |
mp-1210874
|
mp-1210874
|
Lu2Cu(GeO3)4
|
# generated using pymatgen
data_Lu2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97817800
_cell_length_b 7.14697894
_cell_length_c 7.92513899
_cell_angle_alpha 113.88104310
_cell_angle_beta 86.96001328
_cell_angle_gamma 102.45079062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Cu(GeO3)4
_chemical_formula_sum 'Lu2 Cu1 Ge4 O12'
_cell_volume 251.57911254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.96183800 0.77073600 0.54899600 1
Lu Lu1 1 0.03816200 0.22926400 0.45100400 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.41947500 0.62063500 0.79138200 1
Ge Ge4 1 0.58052500 0.37936500 0.20861800 1
Ge Ge5 1 0.54466500 0.16365100 0.77526900 1
Ge Ge6 1 0.45533500 0.83634900 0.22473100 1
O O7 1 0.74585700 0.77748200 0.79950800 1
O O8 1 0.25414300 0.22251800 0.20049200 1
O O9 1 0.73588500 0.29264000 0.99108300 1
O O10 1 0.26411500 0.70736000 0.00891700 1
O O11 1 0.79130200 0.42962500 0.39774600 1
O O12 1 0.20869800 0.57037500 0.60225400 1
O O13 1 0.75178200 0.01171400 0.20784900 1
O O14 1 0.24821800 0.98828600 0.79215100 1
O O15 1 0.41803300 0.34488800 0.71393800 1
O O16 1 0.58196700 0.65511200 0.28606200 1
O O17 1 0.78027500 0.06411800 0.60698300 1
O O18 1 0.21972500 0.93588200 0.39301700 1
|
# generated using pymatgen
data_Lu2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97817800
_cell_length_b 7.14697894
_cell_length_c 7.92513899
_cell_angle_alpha 113.88104310
_cell_angle_beta 86.96001328
_cell_angle_gamma 102.45079062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Cu(GeO3)4
_chemical_formula_sum 'Lu2 Cu1 Ge4 O12'
_cell_volume 251.57911243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.96183800 0.77073600 0.54899600 1.0
Lu Lu1 1 0.03816200 0.22926400 0.45100400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.41947500 0.62063500 0.79138200 1.0
Ge Ge4 1 0.58052500 0.37936500 0.20861800 1.0
Ge Ge5 1 0.54466500 0.16365100 0.77526900 1.0
Ge Ge6 1 0.45533500 0.83634900 0.22473100 1.0
O O7 1 0.74585700 0.77748200 0.79950800 1.0
O O8 1 0.25414300 0.22251800 0.20049200 1.0
O O9 1 0.73588500 0.29264000 0.99108300 1.0
O O10 1 0.26411500 0.70736000 0.00891700 1.0
O O11 1 0.79130200 0.42962500 0.39774600 1.0
O O12 1 0.20869800 0.57037500 0.60225400 1.0
O O13 1 0.75178200 0.01171400 0.20784900 1.0
O O14 1 0.24821800 0.98828600 0.79215100 1.0
O O15 1 0.41803300 0.34488800 0.71393800 1.0
O O16 1 0.58196700 0.65511200 0.28606200 1.0
O O17 1 0.78027500 0.06411800 0.60698300 1.0
O O18 1 0.21972500 0.93588200 0.39301700 1.0
|
[
[
1.260575972678885,
4.921692779819309,
5.814373731011644
],
[
5.100003687681342,
1.4640122862724643,
5.268148747678459
],
[
0,
0,
0
],
[
3.7482046269222162,
3.9631920636938687,
3.6023200204958576
],
[
2.6123750334380103,
2.4225130023979062,
7.4802024581942455
],
[
2.490926713198991,
1.0450270197709848,
2.3747400374763936
],
[
3.8696529471612364,
5.340678046320789,
8.70778244121371
],
[
2.3436277295061507,
4.964770746195164,
3.9055705575848725
],
[
4.016951930854075,
1.4209343198966093,
7.176951921105231
],
[
1.7195573351000117,
1.8687127305410967,
0.9871143645242906
],
[
4.641022325260215,
4.516992335550677,
10.095408114165812
],
[
1.6343978008043418,
2.7434585390196786,
6.071111230782059
],
[
4.726181859555885,
3.642246527072095,
5.011411247908044
],
[
1.2502100205773117,
0.07480214914419905,
6.377331113473674
],
[
5.110369639782916,
6.310902916947574,
4.70519136521643
],
[
3.3722482125487567,
2.2023530488342593,
3.4186153377361754
],
[
2.98833144781147,
4.183352017257514,
7.6639071409539286
],
[
1.18137689211824,
0.4094386374276723,
3.358240825692872
],
[
5.1792027682419866,
5.976266428664102,
7.724281652997232
]
] |
[
[
4.9711725401509135,
0,
0.2640071509135888
],
[
1.3894071202093135,
6.3857050660917745,
2.893376337776515
],
[
0,
0,
7.92513899
]
] |
[
71,
71,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.537165
| 0.7394
| 0.007385
| 2
| 2
|
[
"Cu",
"Ge",
"Lu",
"O"
] |
mp-1186492
|
mp-1186492
|
PaInTc2
|
# generated using pymatgen
data_PaInTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73757866
_cell_length_b 4.73757866
_cell_length_c 4.73757866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaInTc2
_chemical_formula_sum 'Pa1 In1 Tc2'
_cell_volume 75.18899930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
In In1 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_PaInTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69994799
_cell_length_b 6.69994799
_cell_length_c 6.69994799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaInTc2
_chemical_formula_sum 'Pa4 In4 Tc8'
_cell_volume 300.75599638
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 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
],
[
2.7352423146580263,
1.934108388883078,
4.737578659999999
],
[
4.102863471987039,
2.9011625833246173,
7.106367989999999
],
[
1.3676211573290127,
0.9670541944415392,
2.36878933
]
] |
[
[
4.102863471987039,
0,
2.3687893300000002
],
[
1.367621157329012,
3.8682167777661567,
2.36878933
],
[
0,
0,
4.737578659999999
]
] |
[
91,
49,
43,
43
] |
[
1,
1,
1
] | -0.088926
| 0
| 0
| 225
| 225
|
[
"In",
"Pa",
"Tc"
] |
mp-1245869
|
mp-1245869
|
SnCN2
|
# generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90325700
_cell_length_b 5.54646155
_cell_length_c 15.20392434
_cell_angle_alpha 23.97296143
_cell_angle_beta 89.99962242
_cell_angle_gamma 69.39781659
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCN2
_chemical_formula_sum 'Sn1 C1 N2'
_cell_volume 66.86825117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.99992000 0.00001800 1
C C1 1 0.00000000 0.99999500 0.49999300 1
N N2 1 0.00000000 0.99999500 0.41839300 1
N N3 1 0.00000000 0.99999000 0.58159700 1
|
# generated using pymatgen
data_SnCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90324991
_cell_length_b 3.90324991
_cell_length_c 15.20392434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCN2
_chemical_formula_sum 'Sn3 C3 N6'
_cell_volume 200.60375015
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn2 1 0.33333333 0.66666667 0.66666667 1.0
C C3 1 0.66666667 0.33333333 0.83333333 1.0
C C4 1 0.33333333 0.66666667 0.16666667 1.0
C C5 1 1.00000000 1.00000000 0.50000000 1.0
N N6 1 0.66666667 0.33333333 0.75167133 1.0
N N7 1 0.66666667 0.33333333 0.91499533 1.0
N N8 1 0.33333333 0.66666667 0.08500467 1.0
N N9 1 0.33333333 0.66666667 0.24832867 1.0
N N10 1 0.00000000 0.00000000 0.41833800 1.0
N N11 1 0.00000000 0.00000000 0.58166200 1.0
|
[
[
5.738463716527039,
3.2996772082810812,
1.3734735387502819
],
[
4.6961157496272845,
1.649891399926197,
4.146705328115411
],
[
4.269969915722323,
1.9191499067750561,
5.280322439604826
],
[
1.46858506343726,
1.3806196941309232,
1.6396573099170069
]
] |
[
[
3.6536791412009415,
0,
1.3733962022040749
],
[
2.0849828668999146,
3.2997366035399454,
-0.000006440237013530438
],
[
0,
0,
5.546388469005148
]
] |
[
50,
6,
7,
7
] |
[
1,
1,
1
] | 0.028211
| 0
| 0.028211
| 166
| 166
|
[
"C",
"N",
"Sn"
] |
mp-17381
|
mp-17381
|
Y3Ge4
|
# generated using pymatgen
data_Y3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73906828
_cell_length_b 5.73906828
_cell_length_c 14.34506400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.32391194
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ge4
_chemical_formula_sum 'Y6 Ge8'
_cell_volume 314.16211851
_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 0.04506600 0.95493400 0.25000000 1
Y Y1 1 0.95493400 0.04506600 0.75000000 1
Y Y2 1 0.67048200 0.32951800 0.59679800 1
Y Y3 1 0.32951800 0.67048200 0.40320200 1
Y Y4 1 0.32951800 0.67048200 0.09679800 1
Y Y5 1 0.67048200 0.32951800 0.90320200 1
Ge Ge6 1 0.77304900 0.22695100 0.25000000 1
Ge Ge7 1 0.22695100 0.77304900 0.75000000 1
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1
Ge Ge9 1 0.00000000 0.00000000 0.00000000 1
Ge Ge10 1 0.61898200 0.38101800 0.39147800 1
Ge Ge11 1 0.38101800 0.61898200 0.60852200 1
Ge Ge12 1 0.61898200 0.38101800 0.10852200 1
Ge Ge13 1 0.38101800 0.61898200 0.89147800 1
|
# generated using pymatgen
data_Y3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08309000
_cell_length_b 10.72734799
_cell_length_c 14.34506400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ge4
_chemical_formula_sum 'Y12 Ge16'
_cell_volume 628.32423625
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.45493400 0.75000000 1.0
Y Y1 1 0.00000000 0.04506600 0.25000000 1.0
Y Y2 1 0.00000000 0.32951800 0.09679800 1.0
Y Y3 1 0.50000000 0.17048200 0.90320200 1.0
Y Y4 1 0.50000000 0.17048200 0.59679800 1.0
Y Y5 1 0.00000000 0.32951800 0.40320200 1.0
Y Y6 1 0.00000000 0.95493400 0.75000000 1.0
Y Y7 1 0.50000000 0.54506600 0.25000000 1.0
Y Y8 1 0.50000000 0.82951800 0.09679800 1.0
Y Y9 1 0.00000000 0.67048200 0.90320200 1.0
Y Y10 1 0.00000000 0.67048200 0.59679800 1.0
Y Y11 1 0.50000000 0.82951800 0.40320200 1.0
Ge Ge12 1 0.00000000 0.22695100 0.75000000 1.0
Ge Ge13 1 0.50000000 0.27304900 0.25000000 1.0
Ge Ge14 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge15 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge16 1 0.00000000 0.38101800 0.89147800 1.0
Ge Ge17 1 0.50000000 0.11898200 0.10852200 1.0
Ge Ge18 1 0.00000000 0.38101800 0.60852200 1.0
Ge Ge19 1 0.50000000 0.11898200 0.39147800 1.0
Ge Ge20 1 0.50000000 0.72695100 0.75000000 1.0
Ge Ge21 1 0.00000000 0.77304900 0.25000000 1.0
Ge Ge22 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge23 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge24 1 0.50000000 0.88101800 0.89147800 1.0
Ge Ge25 1 0.00000000 0.61898200 0.10852200 1.0
Ge Ge26 1 0.50000000 0.88101800 0.60852200 1.0
Ge Ge27 1 0.00000000 0.61898200 0.39147800 1.0
|
[
[
2.0415449988693135,
4.88023533179348,
10.758798000000002
],
[
1.0950554556212423e-16,
0.4834386646471905,
3.586266
],
[
-8.886611208476747e-16,
3.534854255918274,
5.783958494928
],
[
2.0415449988693144,
1.8288197405223972,
8.561105505072
],
[
2.0415449988693144,
1.8288197405223972,
12.956490494928003
],
[
-8.886611208476747e-16,
3.534854255918274,
1.3885735050720014
],
[
-3.383669652587442e-16,
2.434582354332414,
10.758798
],
[
2.041544998869314,
2.9290916421082573,
3.586266000000001
],
[
0,
0,
7.172532
],
[
0,
0,
0
],
[
-1.083248587009974e-15,
4.087312677551663,
8.729287035408001
],
[
2.0415449988693144,
1.2763613188890077,
5.6157769645919995
],
[
-1.083248587009974e-15,
4.087312677551663,
12.788308964592002
],
[
2.0415449988693144,
1.2763613188890077,
1.5567550354079993
]
] |
[
[
4.08308999773863,
0,
1.1566452602392803e-15
],
[
-2.041544998869316,
5.363673996440671,
3.514165799595053e-16
],
[
0,
0,
14.345064
]
] |
[
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.804994
| 0
| 0
| 63
| 63
|
[
"Ge",
"Y"
] |
mp-1518354
|
mp-1518354
|
BaEuYSbO6
|
# generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98441294
_cell_length_b 5.98441294
_cell_length_c 5.98441294
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYSbO6
_chemical_formula_sum 'Ba1 Eu1 Y1 Sb1 O6'
_cell_volume 151.54780894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 -0.00000000 0.00000000 -0.00000000 1
O O4 1 0.76286148 0.23713852 0.23713852 1
O O5 1 0.23713852 0.76286148 0.76286148 1
O O6 1 0.76286148 0.23713852 0.76286148 1
O O7 1 0.23713852 0.76286148 0.23713852 1
O O8 1 0.76286148 0.76286148 0.23713852 1
O O9 1 0.23713852 0.23713852 0.76286148 1
|
# generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46323794
_cell_length_b 8.46323794
_cell_length_c 8.46323794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuYSbO6
_chemical_formula_sum 'Ba4 Eu4 Y4 Sb4 O24'
_cell_volume 606.19123632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.00000000 0.50000000 1.0
Y Y9 1 0.00000000 0.50000000 0.00000000 1.0
Y Y10 1 0.50000000 0.00000000 0.00000000 1.0
Y Y11 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23713852 1.0
O O17 1 0.00000000 0.00000000 0.76286148 1.0
O O18 1 0.00000000 0.73713852 0.50000000 1.0
O O19 1 0.00000000 0.26286148 0.50000000 1.0
O O20 1 0.76286148 0.00000000 0.00000000 1.0
O O21 1 0.73713852 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73713852 1.0
O O23 1 0.00000000 0.50000000 0.26286148 1.0
O O24 1 0.00000000 0.23713852 0.00000000 1.0
O O25 1 0.00000000 0.76286148 0.00000000 1.0
O O26 1 0.76286148 0.50000000 0.50000000 1.0
O O27 1 0.73713852 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73713852 1.0
O O29 1 0.50000000 0.00000000 0.26286148 1.0
O O30 1 0.50000000 0.73713852 0.00000000 1.0
O O31 1 0.50000000 0.26286148 0.00000000 1.0
O O32 1 0.26286148 0.00000000 0.50000000 1.0
O O33 1 0.23713852 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23713852 1.0
O O35 1 0.50000000 0.50000000 0.76286148 1.0
O O36 1 0.50000000 0.23713852 0.50000000 1.0
O O37 1 0.50000000 0.76286148 0.50000000 1.0
O O38 1 0.26286148 0.50000000 0.00000000 1.0
O O39 1 0.23713852 0.50000000 0.50000000 1.0
|
[
[
1.7275512109254396,
1.2215631760924095,
2.9922064699999997
],
[
5.182653632776319,
3.66468952827723,
8.97661941
],
[
3.4551024218508783,
2.44312635218482,
5.9844129399999995
],
[
0,
0,
0
],
[
2.546889085691573,
3.727533969709426,
4.4113412976604485
],
[
4.363315758010186,
1.1587187346602135,
7.5574845823395504
],
[
4.363315758010186,
1.1587187346602135,
4.4113412976604485
],
[
2.546889085691573,
3.727533969709426,
7.5574845823395504
],
[
5.271529094169493,
3.7275339697094254,
5.98441294
],
[
1.6386757495322666,
1.158718734660214,
5.9844129399999995
]
] |
[
[
5.1826536327763195,
0,
2.9922064700000006
],
[
1.7275512109254398,
4.88625270436964,
2.99220647
],
[
0,
0,
5.9844129399999995
]
] |
[
56,
63,
39,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.025033
| 0.429
| 0.04394
| 216
| 216
|
[
"Ba",
"Eu",
"O",
"Sb",
"Y"
] |
mp-9716
|
mp-9716
|
TiBO3
|
# generated using pymatgen
data_TiBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68660170
_cell_length_b 5.68660170
_cell_length_c 5.68660124
_cell_angle_alpha 48.84993591
_cell_angle_beta 48.84993591
_cell_angle_gamma 48.84993889
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBO3
_chemical_formula_sum 'Ti2 B2 O6'
_cell_volume 95.70124590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.75000000 0.75000000 0.75000000 1
B B3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.04526800 0.45473200 0.75000000 1
O O5 1 0.45473200 0.75000000 0.04526800 1
O O6 1 0.25000000 0.95473200 0.54526800 1
O O7 1 0.95473200 0.54526800 0.25000000 1
O O8 1 0.54526800 0.25000000 0.95473200 1
O O9 1 0.75000000 0.04526800 0.45473200 1
|
# generated using pymatgen
data_TiBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70283377
_cell_length_b 4.70283377
_cell_length_c 14.98956304
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBO3
_chemical_formula_sum 'Ti6 B6 O18'
_cell_volume 287.10374725
_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
Ti Ti0 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 1.00000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti4 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti5 1 0.33333333 0.66666667 0.66666667 1.0
B B6 1 0.66666667 0.33333333 0.08333333 1.0
B B7 1 0.00000000 0.00000000 0.25000000 1.0
B B8 1 0.33333333 0.66666667 0.41666667 1.0
B B9 1 0.66666667 0.33333333 0.58333333 1.0
B B10 1 0.00000000 0.00000000 0.75000000 1.0
B B11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.96193467 0.33333333 0.08333333 1.0
O O13 1 0.37139867 0.03806533 0.08333333 1.0
O O14 1 0.00000000 0.70473200 0.25000000 1.0
O O15 1 0.70473200 0.00000000 0.25000000 1.0
O O16 1 0.29526800 0.29526800 0.25000000 1.0
O O17 1 0.66666667 0.62860133 0.08333333 1.0
O O18 1 0.62860133 0.66666667 0.41666667 1.0
O O19 1 0.03806533 0.37139867 0.41666667 1.0
O O20 1 0.66666667 0.03806533 0.58333333 1.0
O O21 1 0.37139867 0.33333333 0.58333333 1.0
O O22 1 0.96193467 0.62860133 0.58333333 1.0
O O23 1 0.33333333 0.96193467 0.41666667 1.0
O O24 1 0.29526800 0.00000000 0.75000000 1.0
O O25 1 0.70473200 0.70473200 0.75000000 1.0
O O26 1 0.33333333 0.37139867 0.91666667 1.0
O O27 1 0.03806533 0.66666667 0.91666667 1.0
O O28 1 0.62860133 0.96193467 0.91666667 1.0
O O29 1 0.00000000 0.29526800 0.75000000 1.0
|
[
[
2.99067392641754,
1.9651402495779233,
4.787927748478072
],
[
0,
0,
0
],
[
4.486010889626311,
2.9477103743668844,
7.1818916227171075
],
[
1.49533696320877,
0.9825701247889617,
2.393963874239036
],
[
2.0240667308368523,
0.1779159376357869,
5.237264494239036
],
[
3.9842321480088434,
1.787224311942136,
6.6077054597456435
],
[
4.512961915636926,
0.9825701247889617,
3.7644048397456444
],
[
3.957281121998228,
3.7523645615200594,
4.3385910027171075
],
[
1.9971157048262367,
2.1430561872137095,
2.968150037210499
],
[
1.4683859371981542,
2.947710374366884,
5.811450657210498
]
] |
[
[
4.281946828621598,
0,
1.9446271284780716
],
[
1.6994010242134827,
3.9302804991558458,
1.9446271284780716
],
[
0,
0,
5.68660124
]
] |
[
22,
22,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.000504
| 0
| 0.072939
| 167
| 167
|
[
"Ti",
"B",
"O"
] |
mp-851087
|
mp-851087
|
LiFeOF2
|
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32744600
_cell_length_b 5.74147200
_cell_length_c 11.95405700
_cell_angle_alpha 90.00070074
_cell_angle_beta 89.99944845
_cell_angle_gamma 89.99953665
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li4 Fe4 O4 F8'
_cell_volume 228.37554127
_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 0.49999700 0.49999600 0.00000600 1
Li Li1 1 0.99999700 0.99999600 0.00000600 1
Li Li2 1 0.99999600 0.00000200 0.49999400 1
Li Li3 1 0.49999600 0.50000100 0.49999400 1
Fe Fe4 1 0.49999900 0.83124100 0.75000300 1
Fe Fe5 1 0.50002900 0.16872100 0.24999700 1
Fe Fe6 1 0.99999800 0.33124100 0.75000100 1
Fe Fe7 1 0.00003200 0.66872000 0.24999800 1
O O8 1 0.00003100 0.99846200 0.24999700 1
O O9 1 0.50002900 0.49846700 0.24999700 1
O O10 1 0.49999900 0.50149600 0.75000200 1
O O11 1 0.99999900 0.00150300 0.75000200 1
F F12 1 0.00004300 0.33342300 0.58445100 1
F F13 1 0.50004400 0.83342600 0.58445000 1
F F14 1 0.99999500 0.33341900 0.91555400 1
F F15 1 0.49999700 0.83342200 0.91555300 1
F F16 1 0.50001300 0.16656300 0.41554700 1
F F17 1 0.00001000 0.66656500 0.41554600 1
F F18 1 0.49999700 0.16657100 0.08445000 1
F F19 1 0.99999800 0.66657200 0.08445000 1
|
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32271533
_cell_length_b 3.32271533
_cell_length_c 11.95405700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li2 Fe2 O2 F4'
_cell_volume 114.29631361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.25000000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.00000000 0.00000000 0.75000000 1.0
O O5 1 0.00000000 0.00000000 0.25000000 1.0
F F6 1 0.33333333 0.66666667 0.08445050 1.0
F F7 1 0.33333333 0.66666667 0.41554950 1.0
F F8 1 0.66666667 0.33333333 0.91554950 1.0
F F9 1 0.66666667 0.33333333 0.58445050 1.0
|
[
[
1.6637362333306527,
2.870713033803428,
0.000052630395711070454
],
[
3.3274824491850326,
5.741449033494853,
0.00003353626463788764
],
[
3.327432690154693,
0.000011482943998765702,
5.976988806594123
],
[
1.663732906116812,
2.870741741163425,
5.976937681328582
],
[
1.663758268545089,
4.772546926239,
8.965536258441483
],
[
1.663827329887255,
0.9687068972078741,
2.9884825568615847
],
[
3.3274547250905377,
1.9018109265475749,
8.96556347563121
],
[
0.0001375281873741939,
3.8394371554273,
2.9884433857491386
],
[
0.00014951127672089702,
5.7326416154477995,
2.9884082773526752
],
[
1.663842640608329,
2.8619343231163716,
2.9884594022732744
],
[
1.6637429578704468,
2.8793252418025026,
8.965547458902574
],
[
3.327442742186918,
0.008629432415072425,
8.965598583746795
],
[
0.0001585616290273681,
1.9143388184502284,
6.986537156299053
],
[
1.6639081050687026,
4.785092042557652,
6.986506107932352
],
[
3.3274448438811355,
1.9143158525622308,
10.944593321118118
],
[
1.6637517149209822,
4.785069076669655,
10.944530241578763
],
[
1.6637739905512978,
0.9563168006332057,
4.967476844232695
],
[
0.00006422431471296966,
3.82706428326863,
4.967413764603403
],
[
1.663720751786755,
0.9563627324092009,
1.0095244326294395
],
[
3.3274702951335664,
3.827104473572626,
1.0095053384601782
]
] |
[
[
3.3274459998458283,
0,
0.00003203120468573305
],
[
0.000046431862930864016,
5.741471999382851,
-0.0000702194668320987
],
[
0,
0,
11.954057
]
] |
[
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.498137
| 1.559
| 0.061088
| 194
| 194
|
[
"F",
"Fe",
"Li",
"O"
] |
mp-559161
|
mp-559161
|
CrCdF6
|
# generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67561756
_cell_length_b 5.67561756
_cell_length_c 5.67561725
_cell_angle_alpha 55.73532945
_cell_angle_beta 55.73532945
_cell_angle_gamma 55.73531846
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdF6
_chemical_formula_sum 'Cr1 Cd1 F6'
_cell_volume 116.49017572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.09082800 0.35325800 0.78227600 1
F F3 1 0.78227600 0.09082800 0.35325800 1
F F4 1 0.64674200 0.21772400 0.90917200 1
F F5 1 0.21772400 0.90917200 0.64674200 1
F F6 1 0.90917200 0.64674200 0.21772400 1
F F7 1 0.35325800 0.78227600 0.09082800 1
|
# generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30591841
_cell_length_b 5.30591841
_cell_length_c 14.33371504
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdF6
_chemical_formula_sum 'Cr3 Cd3 F18'
_cell_volume 349.47050901
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr2 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd3 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd4 1 1.00000000 0.00000000 0.50000000 1.0
Cd Cd5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.38886267 0.04015533 0.25787933 1.0
F F7 1 0.65129267 0.61113733 0.25787933 1.0
F F8 1 0.70682200 0.98462600 0.07545400 1.0
F F9 1 0.01537400 0.72219600 0.07545400 1.0
F F10 1 0.27780400 0.29317800 0.07545400 1.0
F F11 1 0.95984467 0.34870733 0.25787933 1.0
F F12 1 0.05552933 0.37348867 0.59121267 1.0
F F13 1 0.31795933 0.94447067 0.59121267 1.0
F F14 1 0.37348867 0.31795933 0.40878733 1.0
F F15 1 0.68204067 0.05552933 0.40878733 1.0
F F16 1 0.94447067 0.62651133 0.40878733 1.0
F F17 1 0.62651133 0.68204067 0.59121267 1.0
F F18 1 0.72219600 0.70682200 0.92454600 1.0
F F19 1 0.98462600 0.27780400 0.92454600 1.0
F F20 1 0.04015533 0.65129267 0.74212067 1.0
F F21 1 0.34870733 0.38886267 0.74212067 1.0
F F22 1 0.61113733 0.95984467 0.74212067 1.0
F F23 1 0.29317800 0.01537400 0.92454600 1.0
|
[
[
0,
0,
0
],
[
3.190097292942321,
2.1878563332876255,
5.317959217216786
],
[
1.8104516511203597,
0.39743723007969695,
5.492273333950683
],
[
1.7477745430897762,
3.423015001957821,
6.5563025807223445
],
[
2.1139925873601166,
2.8299571614062113,
3.4287499337957765
],
[
4.632420042794864,
0.95269766461743,
4.0796158537112275
],
[
4.569742934764283,
3.9782754364955544,
5.14364510048289
],
[
4.266201998524525,
1.5457555051690401,
7.2071685006377955
]
] |
[
[
4.690589251509467,
0,
2.480150592216787
],
[
1.689605334375175,
4.375712666575251,
2.480150592216787
],
[
0,
0,
5.67561725
]
] |
[
24,
48,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.614669
| 0
| 0
| 148
| 148
|
[
"Cd",
"Cr",
"F"
] |
mp-865140
|
mp-865140
|
MnGaRu2
|
# generated using pymatgen
data_MnGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25185449
_cell_length_b 4.25194852
_cell_length_c 4.25313167
_cell_angle_alpha 60.02236639
_cell_angle_beta 60.03263742
_cell_angle_gamma 60.03322231
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaRu2
_chemical_formula_sum 'Mn1 Ga1 Ru2'
_cell_volume 54.40635550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.74998200 0.75007000 0.74995800 1
Ga Ga1 1 0.25003600 0.24993900 0.25000700 1
Ru Ru2 1 0.99997300 0.99997600 0.99992600 1
Ru Ru3 1 0.50001100 0.50001500 0.50011000 1
|
# generated using pymatgen
data_MnGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01501334
_cell_length_b 6.01501334
_cell_length_c 6.01501334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaRu2
_chemical_formula_sum 'Mn4 Ga4 Ru8'
_cell_volume 217.62550154
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru8 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
1.2272212389496646,
0.8683516182788427,
2.1254425728727715
],
[
3.682551440485296,
2.604742270760002,
6.376146656892684
],
[
0.0001215159783304701,
0.00009377522295728823,
0.0004230640169763793
],
[
2.4548452134986216,
1.736539998206611,
4.25022578530117
]
] |
[
[
3.6831250638235744,
0,
2.1245366508876184
],
[
1.2267028443881596,
3.4731564058541498,
2.1238293990284265
],
[
0,
0,
4.25313167
]
] |
[
25,
31,
44,
44
] |
[
1,
1,
1
] | -0.265293
| 0
| 0
| 225
| 225
|
[
"Ga",
"Mn",
"Ru"
] |
mp-1046
|
mp-1046
|
NbSn2
|
# generated using pymatgen
data_NbSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86214848
_cell_length_b 10.07323503
_cell_length_c 5.73621340
_cell_angle_alpha 81.84753172
_cell_angle_beta 66.63522227
_cell_angle_gamma 31.51724601
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSn2
_chemical_formula_sum 'Nb4 Sn8'
_cell_volume 274.85285155
_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 0.62302500 0.62302500 0.87697500 1
Nb Nb1 1 0.87697500 0.87697500 0.62302500 1
Nb Nb2 1 0.62697500 0.62697500 0.37302500 1
Nb Nb3 1 0.37302500 0.37302500 0.62697500 1
Sn Sn4 1 0.58118800 0.91881200 0.58118800 1
Sn Sn5 1 0.91881200 0.58118800 0.91881200 1
Sn Sn6 1 0.66881200 0.33118800 0.66881200 1
Sn Sn7 1 0.33118800 0.66881200 0.33118800 1
Sn Sn8 1 0.33283200 0.33283200 0.16716800 1
Sn Sn9 1 0.16716800 0.16716800 0.33283200 1
Sn Sn10 1 0.91716800 0.91716800 0.08283200 1
Sn Sn11 1 0.08283200 0.08283200 0.91716800 1
|
# generated using pymatgen
data_NbSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72502200
_cell_length_b 9.94186600
_cell_length_c 19.31591000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSn2
_chemical_formula_sum 'Nb16 Sn32'
_cell_volume 1099.41140637
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.37697500 1.0
Nb Nb1 1 0.75000000 0.25000000 0.12302500 1.0
Nb Nb2 1 0.00000000 0.00000000 0.37302500 1.0
Nb Nb3 1 0.50000000 0.00000000 0.12697500 1.0
Nb Nb4 1 0.75000000 0.75000000 0.87697500 1.0
Nb Nb5 1 0.75000000 0.75000000 0.62302500 1.0
Nb Nb6 1 0.00000000 0.50000000 0.87302500 1.0
Nb Nb7 1 0.50000000 0.50000000 0.62697500 1.0
Nb Nb8 1 0.25000000 0.25000000 0.87697500 1.0
Nb Nb9 1 0.25000000 0.25000000 0.62302500 1.0
Nb Nb10 1 0.50000000 0.00000000 0.87302500 1.0
Nb Nb11 1 0.00000000 0.00000000 0.62697500 1.0
Nb Nb12 1 0.25000000 0.75000000 0.37697500 1.0
Nb Nb13 1 0.25000000 0.75000000 0.12302500 1.0
Nb Nb14 1 0.50000000 0.50000000 0.37302500 1.0
Nb Nb15 1 0.00000000 0.50000000 0.12697500 1.0
Sn Sn16 1 0.75000000 0.08118800 0.25000000 1.0
Sn Sn17 1 0.75000000 0.41881200 0.25000000 1.0
Sn Sn18 1 0.50000000 0.16881200 0.00000000 1.0
Sn Sn19 1 0.00000000 0.33118800 0.00000000 1.0
Sn Sn20 1 0.25000000 0.25000000 0.16716800 1.0
Sn Sn21 1 0.25000000 0.25000000 0.33283200 1.0
Sn Sn22 1 0.00000000 0.00000000 0.08283200 1.0
Sn Sn23 1 0.50000000 0.00000000 0.41716800 1.0
Sn Sn24 1 0.75000000 0.58118800 0.75000000 1.0
Sn Sn25 1 0.75000000 0.91881200 0.75000000 1.0
Sn Sn26 1 0.50000000 0.66881200 0.50000000 1.0
Sn Sn27 1 0.00000000 0.83118800 0.50000000 1.0
Sn Sn28 1 0.25000000 0.75000000 0.66716800 1.0
Sn Sn29 1 0.25000000 0.75000000 0.83283200 1.0
Sn Sn30 1 0.00000000 0.50000000 0.58283200 1.0
Sn Sn31 1 0.50000000 0.50000000 0.91716800 1.0
Sn Sn32 1 0.25000000 0.08118800 0.75000000 1.0
Sn Sn33 1 0.25000000 0.41881200 0.75000000 1.0
Sn Sn34 1 0.00000000 0.16881200 0.50000000 1.0
Sn Sn35 1 0.50000000 0.33118800 0.50000000 1.0
Sn Sn36 1 0.75000000 0.25000000 0.66716800 1.0
Sn Sn37 1 0.75000000 0.25000000 0.83283200 1.0
Sn Sn38 1 0.50000000 0.00000000 0.58283200 1.0
Sn Sn39 1 0.00000000 0.00000000 0.91716800 1.0
Sn Sn40 1 0.25000000 0.58118800 0.25000000 1.0
Sn Sn41 1 0.25000000 0.91881200 0.25000000 1.0
Sn Sn42 1 0.00000000 0.66881200 0.00000000 1.0
Sn Sn43 1 0.50000000 0.83118800 0.00000000 1.0
Sn Sn44 1 0.75000000 0.75000000 0.16716800 1.0
Sn Sn45 1 0.75000000 0.75000000 0.33283200 1.0
Sn Sn46 1 0.50000000 0.50000000 0.08283200 1.0
Sn Sn47 1 0.00000000 0.50000000 0.41716800 1.0
|
[
[
2.047534879919241,
2.48546650063992,
8.201582232861911
],
[
3.441466877830637,
2.485466500639919,
3.498532182124738
],
[
3.4414668808446516,
0,
8.535149699041973
],
[
2.047534882933253,
5.518844271889911e-16,
3.1649647199846043
],
[
2.7445008768397336,
4.163772784264024,
5.850057206129349
],
[
2.744500880910145,
0.8071602170158156,
5.850057208857301
],
[
5.489001759785085,
3.2926267176557356,
1.6268793865560827
],
[
2.7445008798537462,
1.6783062836241047,
0.813439693252041
],
[
5.943666754861143,
2.4854665006399195,
5.129482167702324
],
[
5.03433676666664,
2.4854665006399195,
8.197511636516357
],
[
5.034336769680654,
0,
3.160894123639048
],
[
0.4546649940972514,
0,
8.539220295387528
]
] |
[
[
5.489001763777904,
0,
1.6268793892320317
],
[
2.744500875860927,
4.97093300127984,
0.8134396905760894
],
[
0,
0,
10.073235029794544
]
] |
[
41,
41,
41,
41,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.139109
| 0
| 0
| 70
| 70
|
[
"Nb",
"Sn"
] |
mp-861940
|
mp-861940
|
Ca2CdSn
|
# generated using pymatgen
data_Ca2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45179470
_cell_length_b 5.45179470
_cell_length_c 5.45179470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdSn
_chemical_formula_sum 'Ca2 Cd1 Sn1'
_cell_volume 114.57859192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71000200
_cell_length_b 7.71000200
_cell_length_c 7.71000200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdSn
_chemical_formula_sum 'Ca8 Cd4 Sn4'
_cell_volume 458.31436838
_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 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
1.573797568805787,
1.1128429331174736,
2.7258973499999994
],
[
4.721392706417362,
3.338528799352423,
8.17769205
],
[
3.147595137611574,
2.225685866234948,
5.4517947
],
[
0,
0,
0
]
] |
[
[
4.721392706417363,
0,
2.7258973499999994
],
[
1.5737975688057866,
4.451371732469898,
2.7258973499999994
],
[
0,
0,
5.451794699999999
]
] |
[
20,
20,
48,
50
] |
[
1,
1,
1
] | -0.560572
| 0
| 0
| 225
| 225
|
[
"Ca",
"Cd",
"Sn"
] |
mp-982
|
mp-982
|
TmPd3
|
# generated using pymatgen
data_TmPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10014600
_cell_length_b 4.10014600
_cell_length_c 4.10014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPd3
_chemical_formula_sum 'Tm1 Pd3'
_cell_volume 68.92836304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TmPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10014600
_cell_length_b 4.10014600
_cell_length_c 4.10014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPd3
_chemical_formula_sum 'Tm1 Pd3'
_cell_volume 68.92836304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.050073,
0,
2.050073
],
[
-1.2553076687342058e-16,
2.050073,
2.050073
],
[
2.050073,
2.050073,
2.5106153374684116e-16
]
] |
[
[
4.100146,
0,
2.5106153374684116e-16
],
[
-2.5106153374684116e-16,
4.100146,
2.5106153374684116e-16
],
[
0,
0,
4.100146
]
] |
[
69,
46,
46,
46
] |
[
1,
1,
1
] | -0.926829
| 0
| 0
| 221
| 221
|
[
"Tm",
"Pd"
] |
mp-570891
|
mp-570891
|
KBr
|
# generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04349900
_cell_length_b 4.04349900
_cell_length_c 4.04349900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr
_chemical_formula_sum 'K1 Br1'
_cell_volume 66.11074026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04349900
_cell_length_b 4.04349900
_cell_length_c 4.04349900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr
_chemical_formula_sum 'K1 Br1'
_cell_volume 66.11074026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
Br Br1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0217495,
2.0217495,
2.0217495000000003
]
] |
[
[
4.043499,
0,
2.475929053852762e-16
],
[
-2.475929053852762e-16,
4.043499,
2.475929053852762e-16
],
[
0,
0,
4.043499
]
] |
[
19,
35
] |
[
1,
1,
1
] | -1.955619
| 3.9019
| 0.073066
| 221
| 221
|
[
"K",
"Br"
] |
mp-1222934
|
mp-1222934
|
LaGePd
|
# generated using pymatgen
data_LaGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74694579
_cell_length_b 5.74694579
_cell_length_c 7.67467346
_cell_angle_alpha 50.93336412
_cell_angle_beta 50.93336412
_cell_angle_gamma 46.84431703
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGePd
_chemical_formula_sum 'La2 Ge2 Pd2'
_cell_volume 134.39753747
_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 0.53351500 0.53351500 0.70601000 1
La La1 1 0.46648500 0.46648500 0.29399000 1
Ge Ge2 1 0.83924700 0.83924700 0.11073500 1
Ge Ge3 1 0.16075300 0.16075300 0.88926500 1
Pd Pd4 1 0.18561900 0.18561900 0.27811300 1
Pd Pd5 1 0.81438100 0.81438100 0.72188700 1
|
# generated using pymatgen
data_LaGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54680600
_cell_length_b 4.56885400
_cell_length_c 7.67467346
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.37865964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGePd
_chemical_formula_sum 'La4 Ge4 Pd4'
_cell_volume 268.79507489
_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 0.53351500 0.00000000 0.29399000 1.0
La La1 1 0.46648500 0.00000000 0.70601000 1.0
La La2 1 0.03351500 0.50000000 0.29399000 1.0
La La3 1 0.96648500 0.50000000 0.70601000 1.0
Ge Ge4 1 0.83924700 0.00000000 0.88926500 1.0
Ge Ge5 1 0.16075300 0.00000000 0.11073500 1.0
Ge Ge6 1 0.33924700 0.50000000 0.88926500 1.0
Ge Ge7 1 0.66075300 0.50000000 0.11073500 1.0
Pd Pd8 1 0.68561900 0.50000000 0.72188700 1.0
Pd Pd9 1 0.31438100 0.50000000 0.27811300 1.0
Pd Pd10 1 0.18561900 0.00000000 0.72188700 1.0
Pd Pd11 1 0.81438100 0.00000000 0.27811300 1.0
|
[
[
2.735333182899894,
1.1968514423429868,
5.376443191543005
],
[
3.6059001900260785,
4.076551105872503,
3.250664614178756
],
[
3.993769877772028,
1.1114803284899275,
2.30355190916007
],
[
2.347463495153945,
4.161922219725562,
6.32355589656169
],
[
1.5257936705080042,
1.8491133301292135,
2.3021017975121616
],
[
4.815439702417969,
3.424289218086276,
6.325006008209599
]
] |
[
[
4.228040177392689,
0,
1.73150314074847
],
[
2.113193195533284,
5.273402548215491,
0.8677707047515043
],
[
0,
0,
6.027833960221785
]
] |
[
57,
57,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.882156
| 0
| 0.010606
| 12
| 12
|
[
"Ge",
"La",
"Pd"
] |
mp-1189243
|
mp-1189243
|
ErPd3S4
|
# generated using pymatgen
data_ErPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69654600
_cell_length_b 6.69654600
_cell_length_c 6.69654600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPd3S4
_chemical_formula_sum 'Er2 Pd6 S8'
_cell_volume 300.29808957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.50000000 0.00000000 0.75000000 1
Pd Pd3 1 0.00000000 0.25000000 0.50000000 1
Pd Pd4 1 0.75000000 0.50000000 0.00000000 1
Pd Pd5 1 0.50000000 0.00000000 0.25000000 1
Pd Pd6 1 0.00000000 0.75000000 0.50000000 1
Pd Pd7 1 0.25000000 0.50000000 0.00000000 1
S S8 1 0.75000000 0.25000000 0.75000000 1
S S9 1 0.25000000 0.75000000 0.25000000 1
S S10 1 0.75000000 0.75000000 0.25000000 1
S S11 1 0.25000000 0.25000000 0.75000000 1
S S12 1 0.25000000 0.75000000 0.75000000 1
S S13 1 0.75000000 0.25000000 0.25000000 1
S S14 1 0.25000000 0.25000000 0.25000000 1
S S15 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69654600
_cell_length_b 6.69654600
_cell_length_c 6.69654600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPd3S4
_chemical_formula_sum 'Er2 Pd6 S8'
_cell_volume 300.29808957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd3 1 0.00000000 0.25000000 0.50000000 1.0
Pd Pd4 1 0.75000000 0.50000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd6 1 0.00000000 0.75000000 0.50000000 1.0
Pd Pd7 1 0.25000000 0.50000000 0.00000000 1.0
S S8 1 0.75000000 0.25000000 0.75000000 1.0
S S9 1 0.25000000 0.75000000 0.25000000 1.0
S S10 1 0.75000000 0.75000000 0.25000000 1.0
S S11 1 0.25000000 0.25000000 0.75000000 1.0
S S12 1 0.25000000 0.75000000 0.75000000 1.0
S S13 1 0.75000000 0.25000000 0.25000000 1.0
S S14 1 0.25000000 0.25000000 0.25000000 1.0
S S15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
3.348273,
3.348273,
3.3482730000000003
],
[
0,
0,
0
],
[
3.348273,
0,
5.0224095
],
[
-1.0251129530303764e-16,
1.6741365,
3.348273
],
[
5.0224095,
3.348273,
5.125564765151882e-16
],
[
3.348273,
0,
1.6741365000000001
],
[
-3.075338859091129e-16,
5.0224095,
3.3482730000000003
],
[
1.6741364999999997,
3.348273,
3.075338859091129e-16
],
[
5.0224095,
1.6741365,
5.0224095
],
[
1.6741364999999997,
5.0224095,
1.6741365000000004
],
[
5.0224095,
5.0224095,
1.6741365000000006
],
[
1.6741365,
1.6741365,
5.0224095
],
[
1.6741364999999997,
5.0224095,
5.0224095
],
[
5.0224095,
1.6741365,
1.6741365000000004
],
[
1.6741365,
1.6741365,
1.6741365000000001
],
[
5.0224095,
5.0224095,
5.0224095
]
] |
[
[
6.696546,
0,
4.1004518121215056e-16
],
[
-4.1004518121215056e-16,
6.696546,
4.1004518121215056e-16
],
[
0,
0,
6.696546
]
] |
[
68,
68,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.12106
| 0
| 0.001279
| 223
| 223
|
[
"Er",
"Pd",
"S"
] |
mp-616900
|
mp-616900
|
Zn(InS2)2
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 25.31258400
_cell_length_b 25.31258400
_cell_length_c 25.31258441
_cell_angle_alpha 8.90736226
_cell_angle_beta 8.90736226
_cell_angle_gamma 8.90736332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.41570309
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50747600 0.50747600 0.50747600 1
Zn Zn1 1 0.67522000 0.67522000 0.67522000 1
In In2 1 0.11245700 0.11245700 0.11245700 1
In In3 1 0.94615500 0.94615500 0.94615500 1
In In4 1 0.39313300 0.39313300 0.39313300 1
In In5 1 0.22641700 0.22641700 0.22641700 1
S S6 1 0.62711800 0.62711800 0.62711800 1
S S7 1 0.91359000 0.91359000 0.91359000 1
S S8 1 0.16742200 0.16742200 0.16742200 1
S S9 1 0.46000600 0.46000600 0.46000600 1
S S10 1 0.70987700 0.70987700 0.70987700 1
S S11 1 0.54315000 0.54315000 0.54315000 1
S S12 1 0.00175500 0.00175500 0.00175500 1
S S13 1 0.08005800 0.08005800 0.08005800 1
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93120357
_cell_length_b 3.93120357
_cell_length_c 75.63186599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn6 In12 S24'
_cell_volume 1012.24703544
_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
Zn Zn0 1 0.33333333 0.66666667 0.17414267 1.0
Zn Zn1 1 0.66666667 0.33333333 0.00855333 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50747600 1.0
Zn Zn3 1 0.33333333 0.66666667 0.34188667 1.0
Zn Zn4 1 0.66666667 0.33333333 0.84080933 1.0
Zn Zn5 1 0.00000000 0.00000000 0.67522000 1.0
In In6 1 0.00000000 0.00000000 0.11245700 1.0
In In7 1 0.66666667 0.33333333 0.27948833 1.0
In In8 1 0.33333333 0.66666667 0.05979967 1.0
In In9 1 0.00000000 0.00000000 0.22641700 1.0
In In10 1 0.66666667 0.33333333 0.44579033 1.0
In In11 1 0.33333333 0.66666667 0.61282167 1.0
In In12 1 0.00000000 0.00000000 0.39313300 1.0
In In13 1 0.66666667 0.33333333 0.55975033 1.0
In In14 1 0.33333333 0.66666667 0.77912367 1.0
In In15 1 0.00000000 0.00000000 0.94615500 1.0
In In16 1 0.66666667 0.33333333 0.72646633 1.0
In In17 1 0.33333333 0.66666667 0.89308367 1.0
S S18 1 0.33333333 0.66666667 0.29378467 1.0
S S19 1 0.66666667 0.33333333 0.24692333 1.0
S S20 1 0.00000000 0.00000000 0.16742200 1.0
S S21 1 0.33333333 0.66666667 0.12667267 1.0
S S22 1 0.66666667 0.33333333 0.04321033 1.0
S S23 1 0.33333333 0.66666667 0.20981667 1.0
S S24 1 0.00000000 0.00000000 0.00175500 1.0
S S25 1 0.00000000 0.00000000 0.08005800 1.0
S S26 1 0.00000000 0.00000000 0.62711800 1.0
S S27 1 0.33333333 0.66666667 0.58025667 1.0
S S28 1 0.66666667 0.33333333 0.50075533 1.0
S S29 1 0.00000000 0.00000000 0.46000600 1.0
S S30 1 0.33333333 0.66666667 0.37654367 1.0
S S31 1 0.00000000 0.00000000 0.54315000 1.0
S S32 1 0.66666667 0.33333333 0.33508833 1.0
S S33 1 0.66666667 0.33333333 0.41339133 1.0
S S34 1 0.66666667 0.33333333 0.96045133 1.0
S S35 1 0.00000000 0.00000000 0.91359000 1.0
S S36 1 0.33333333 0.66666667 0.83408867 1.0
S S37 1 0.66666667 0.33333333 0.79333933 1.0
S S38 1 0.00000000 0.00000000 0.70987700 1.0
S S39 1 0.66666667 0.33333333 0.87648333 1.0
S S40 1 0.33333333 0.66666667 0.66842167 1.0
S S41 1 0.33333333 0.66666667 0.74672467 1.0
|
[
[
2.9774177948623843,
1.725965635169516,
12.39841669979024
],
[
3.9615903874212357,
2.2964761213912785,
25.075313298637656
],
[
0.6597976514295043,
0.38247506765691025,
16.841512155977288
],
[
5.5511959850279,
3.217947283307611,
4.666535177723516
],
[
2.306554772930412,
1.3370761337503592,
21.01155607521123
],
[
1.328413570019777,
0.7700619560692057,
8.257223102664215
],
[
3.6793706356133264,
2.1328774507488757,
3.3861184291998385
],
[
5.360133529877917,
3.107191166940935,
7.1195658290146575
],
[
0.982283382960869,
0.5694153389940619,
12.701151961037374
],
[
2.698906056923807,
1.564516446042351,
15.974199442513749
],
[
4.164926837847553,
2.4143472936596613,
22.4646981203236
],
[
3.186721096720838,
1.8472957041166924,
9.711193747106043
],
[
0.010296779020059045,
0.005968892498802899,
25.18038515334359
],
[
0.46970913663127467,
0.27228353029581914,
19.28203849011462
]
] |
[
[
3.9193330129361836,
0,
0.3052707299830157
],
[
1.9477775398040125,
3.4010783468962384,
0.3052707299830157
],
[
0,
0,
25.31258441
]
] |
[
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.838426
| 0.0767
| 0.069857
| 160
| 160
|
[
"In",
"S",
"Zn"
] |
mp-1215705
|
mp-1215705
|
YZnCuP2
|
# generated using pymatgen
data_YZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98533135
_cell_length_b 3.98533135
_cell_length_c 6.55162500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998915
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnCuP2
_chemical_formula_sum 'Y1 Zn1 Cu1 P2'
_cell_volume 90.11738498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.98467300 1
Zn Zn1 1 0.00000000 0.00000000 0.37557100 1
Cu Cu2 1 0.66666700 0.33333300 0.63900500 1
P P3 1 0.66666700 0.33333300 0.25570500 1
P P4 1 0.00000000 0.00000000 0.74504600 1
|
# generated using pymatgen
data_YZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98533135
_cell_length_b 3.98533135
_cell_length_c 6.55162500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnCuP2
_chemical_formula_sum 'Y1 Zn1 Cu1 P2'
_cell_volume 90.11737528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.98467300 1.0
Zn Zn1 1 0.00000000 0.00000000 0.37557100 1.0
Cu Cu2 1 0.66666667 0.33333333 0.63900500 1.0
P P3 1 0.66666667 0.33333333 0.25570500 1.0
P P4 1 0.00000000 0.00000000 0.74504600 1.0
|
[
[
1.992666001792564,
1.1504660009749121,
0.10041675637500141
],
[
0,
0,
4.091024647125
],
[
3.706171664532159e-16,
2.3009320019498247,
2.3651038668750006
],
[
3.706171664532159e-16,
2.3009320019498247,
4.8763417293749995
],
[
0,
0,
1.67036300025
]
] |
[
[
3.9853320035851274,
0,
1.1289526743176448e-15
],
[
-1.9926660017925633,
3.4513980029247366,
2.44031164065955e-16
],
[
0,
0,
6.551625
]
] |
[
39,
30,
29,
15,
15
] |
[
1,
1,
1
] | -0.77397
| 0.0724
| 0
| 156
| 156
|
[
"Cu",
"P",
"Y",
"Zn"
] |
mp-622576
|
mp-622576
|
Ba2Sm(CuO2)3
|
# generated using pymatgen
data_Ba2Sm(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90866700
_cell_length_b 3.90866700
_cell_length_c 12.16006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sm(CuO2)3
_chemical_formula_sum 'Ba2 Sm1 Cu3 O6'
_cell_volume 185.77747770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19514100 1
Ba Ba1 1 0.00000000 0.00000000 0.80485900 1
Sm Sm2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.36247000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.63753000 1
O O6 1 0.00000000 0.50000000 0.37542400 1
O O7 1 0.50000000 0.00000000 0.37542400 1
O O8 1 0.00000000 0.50000000 0.62457600 1
O O9 1 0.50000000 0.50000000 0.14866500 1
O O10 1 0.50000000 0.50000000 0.85133500 1
O O11 1 0.50000000 0.00000000 0.62457600 1
|
# generated using pymatgen
data_Ba2Sm(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90866700
_cell_length_b 3.90866700
_cell_length_c 12.16006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sm(CuO2)3
_chemical_formula_sum 'Ba2 Sm1 Cu3 O6'
_cell_volume 185.77747770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19514100 1.0
Ba Ba1 1 0.00000000 0.00000000 0.80485900 1.0
Sm Sm2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.36247000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.63753000 1.0
O O6 1 0.00000000 0.50000000 0.37542400 1.0
O O7 1 0.50000000 0.00000000 0.37542400 1.0
O O8 1 0.00000000 0.50000000 0.62457600 1.0
O O9 1 0.50000000 0.50000000 0.14866500 1.0
O O10 1 0.50000000 0.50000000 0.85133500 1.0
O O11 1 0.50000000 0.00000000 0.62457600 1.0
|
[
[
0,
0,
2.37292626846
],
[
0,
0,
9.787133731539999
],
[
0,
0,
6.08003
],
[
1.9543334999999997,
1.9543335,
4.4076569482000005
],
[
1.9543334999999997,
1.9543335,
2.393368265241444e-16
],
[
1.9543334999999997,
1.9543335,
7.752403051800001
],
[
-1.196684132620722e-16,
1.9543335,
4.5651783654399996
],
[
1.9543335,
0,
4.5651783654399996
],
[
-1.196684132620722e-16,
1.9543335,
7.59488163456
],
[
1.9543334999999997,
1.9543335,
1.8077753199000002
],
[
1.9543334999999997,
1.9543335,
10.352284680099999
],
[
1.9543335,
0,
7.59488163456
]
] |
[
[
3.908667,
0,
2.393368265241444e-16
],
[
-2.393368265241444e-16,
3.908667,
2.393368265241444e-16
],
[
0,
0,
12.16006
]
] |
[
56,
56,
62,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.22245
| 0
| 0.000402
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"Sm"
] |
mp-1216950
|
mp-1216950
|
TiCoNiSn
|
# generated using pymatgen
data_TiCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31091892
_cell_length_b 4.31091892
_cell_length_c 4.31091892
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoNiSn
_chemical_formula_sum 'Ti1 Co1 Ni1 Sn1'
_cell_volume 56.64930233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09656000
_cell_length_b 6.09656000
_cell_length_c 6.09656000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoNiSn
_chemical_formula_sum 'Ti4 Co4 Ni4 Sn4'
_cell_volume 226.59720964
_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 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.75000000 0.75000000 1.0
Co Co6 1 0.25000000 0.25000000 0.75000000 1.0
Co Co7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.25000000 0.25000000 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
|
[
[
2.488910198916652,
1.7599252794183224,
4.310918920000001
],
[
3.733365298374977,
2.6398879191274838,
6.466378379999999
],
[
1.244455099458326,
0.8799626397091624,
2.1554594600000008
],
[
0,
0,
0
]
] |
[
[
3.7333652983749763,
0,
2.1554594599999994
],
[
1.2444550994583263,
3.519850558836645,
2.1554594599999994
],
[
0,
0,
4.31091892
]
] |
[
22,
27,
28,
50
] |
[
1,
1,
1
] | -0.367926
| 0
| 0.058115
| 216
| 216
|
[
"Co",
"Ni",
"Sn",
"Ti"
] |
mp-1188350
|
mp-1188350
|
Yb5Sn3
|
# generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55209062
_cell_length_b 9.55209062
_cell_length_c 9.55209062
_cell_angle_alpha 129.66273532
_cell_angle_beta 129.66273532
_cell_angle_gamma 73.94651618
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Sn3
_chemical_formula_sum 'Yb10 Sn6'
_cell_volume 503.74922339
_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
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Yb Yb2 1 0.53126300 0.03126300 0.84888300 1
Yb Yb3 1 0.18238000 0.68238000 0.15111700 1
Yb Yb4 1 0.03126300 0.18238000 0.50000000 1
Yb Yb5 1 0.68238000 0.53126300 0.50000000 1
Yb Yb6 1 0.46873700 0.96873700 0.15111700 1
Yb Yb7 1 0.81762000 0.31762000 0.84888300 1
Yb Yb8 1 0.96873700 0.81762000 0.50000000 1
Yb Yb9 1 0.31762000 0.46873700 0.50000000 1
Sn Sn10 1 0.25000000 0.25000000 0.00000000 1
Sn Sn11 1 0.75000000 0.75000000 0.00000000 1
Sn Sn12 1 0.87401200 0.37401200 0.24802300 1
Sn Sn13 1 0.12598800 0.62598800 0.75197700 1
Sn Sn14 1 0.37401200 0.12598800 0.50000000 1
Sn Sn15 1 0.62598800 0.87401200 0.50000000 1
|
# generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12470000
_cell_length_b 8.12470000
_cell_length_c 15.26264200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Sn3
_chemical_formula_sum 'Yb20 Sn12'
_cell_volume 1007.49844623
_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 0.50000000 0.50000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.17444150 0.67444150 0.14317850 1.0
Yb Yb3 1 0.82555850 0.32555850 0.14317850 1.0
Yb Yb4 1 0.67444150 0.82555850 0.14317850 1.0
Yb Yb5 1 0.32555850 0.17444150 0.14317850 1.0
Yb Yb6 1 0.32555850 0.82555850 0.35682150 1.0
Yb Yb7 1 0.67444150 0.17444150 0.35682150 1.0
Yb Yb8 1 0.82555850 0.67444150 0.35682150 1.0
Yb Yb9 1 0.17444150 0.32555850 0.35682150 1.0
Yb Yb10 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb11 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb12 1 0.67444150 0.17444150 0.64317850 1.0
Yb Yb13 1 0.32555850 0.82555850 0.64317850 1.0
Yb Yb14 1 0.17444150 0.32555850 0.64317850 1.0
Yb Yb15 1 0.82555850 0.67444150 0.64317850 1.0
Yb Yb16 1 0.82555850 0.32555850 0.85682150 1.0
Yb Yb17 1 0.17444150 0.67444150 0.85682150 1.0
Yb Yb18 1 0.32555850 0.17444150 0.85682150 1.0
Yb Yb19 1 0.67444150 0.82555850 0.85682150 1.0
Sn Sn20 1 0.00000000 0.00000000 0.25000000 1.0
Sn Sn21 1 0.50000000 0.50000000 0.25000000 1.0
Sn Sn22 1 0.87401150 0.37401150 0.50000000 1.0
Sn Sn23 1 0.62598850 0.12598850 0.00000000 1.0
Sn Sn24 1 0.37401150 0.12598850 0.50000000 1.0
Sn Sn25 1 0.62598850 0.87401150 0.50000000 1.0
Sn Sn26 1 0.50000000 0.50000000 0.75000000 1.0
Sn Sn27 1 0.00000000 0.00000000 0.75000000 1.0
Sn Sn28 1 0.37401150 0.87401150 0.00000000 1.0
Sn Sn29 1 0.12598850 0.62598850 0.50000000 1.0
Sn Sn30 1 0.87401150 0.62598850 0.00000000 1.0
Sn Sn31 1 0.12598850 0.37401150 0.00000000 1.0
|
[
[
2.8648542630526346,
3.585925364735422,
6.096786818846175
],
[
0,
0,
0
],
[
2.7986236531470987,
4.893927500776315,
2.62327733510892
],
[
1.290342728548244,
0.2242135693554462,
6.078581136414762
],
[
-0.6326884221596598,
3.8101389340908702,
4.873084380029312
],
[
4.721654803855002,
1.3080021360408922,
3.8287740914943686
],
[
2.93108487295817,
2.2779232286945295,
0.018205682583431276
],
[
4.439365797557024,
6.947637160115398,
-3.437098118722411
],
[
6.362396948264929,
3.361711795379974,
-2.2316013623369626
],
[
1.008053722250267,
5.863848593429952,
-1.1872910738020181
],
[
1.4324271315263173,
1.792962682367711,
3.0483934094230873
],
[
4.297281394578952,
5.378888047103133,
-0.40691039173073784
],
[
5.410532236574509,
4.489499666290724,
-5.182949604819168
],
[
0.31917628953076016,
2.6823510631801195,
7.824432622511518
],
[
1.331163445454395,
6.2682835997662725,
5.239788548617308
],
[
4.398545080650874,
0.9035671297045716,
6.9537850890750414
]
] |
[
[
7.353341125727846,
0,
-3.4553038006508427
],
[
-1.6236325996225776,
7.171850729470846,
-3.455303801656806
],
[
0,
0,
9.55209062
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.634412
| 0
| 0.014744
| 140
| 140
|
[
"Sn",
"Yb"
] |
mp-11085
|
mp-11085
|
YbCdAu
|
# generated using pymatgen
data_YbCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43619500
_cell_length_b 7.22995300
_cell_length_c 8.84048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdAu
_chemical_formula_sum 'Yb4 Cd4 Au4'
_cell_volume 283.54503454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.95280400 0.68131500 1
Yb Yb1 1 0.25000000 0.54719600 0.18131500 1
Yb Yb2 1 0.75000000 0.45280400 0.81868500 1
Yb Yb3 1 0.25000000 0.04719600 0.31868500 1
Cd Cd4 1 0.25000000 0.14271100 0.94391700 1
Cd Cd5 1 0.25000000 0.64271100 0.55608300 1
Cd Cd6 1 0.75000000 0.85728900 0.05608300 1
Cd Cd7 1 0.75000000 0.35728900 0.44391700 1
Au Au8 1 0.25000000 0.24099100 0.63130100 1
Au Au9 1 0.25000000 0.74099100 0.86869900 1
Au Au10 1 0.75000000 0.25900900 0.13130100 1
Au Au11 1 0.75000000 0.75900900 0.36869900 1
|
# generated using pymatgen
data_YbCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43619500
_cell_length_b 7.22995300
_cell_length_c 8.84048200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdAu
_chemical_formula_sum 'Yb4 Cd4 Au4'
_cell_volume 283.54503454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.45280400 0.18131500 1.0
Yb Yb1 1 0.25000000 0.04719600 0.68131500 1.0
Yb Yb2 1 0.75000000 0.95280400 0.31868500 1.0
Yb Yb3 1 0.25000000 0.54719600 0.81868500 1.0
Cd Cd4 1 0.25000000 0.64271100 0.44391700 1.0
Cd Cd5 1 0.25000000 0.14271100 0.05608300 1.0
Cd Cd6 1 0.75000000 0.35728900 0.55608300 1.0
Cd Cd7 1 0.75000000 0.85728900 0.94391700 1.0
Au Au8 1 0.25000000 0.74099100 0.13130100 1.0
Au Au9 1 0.25000000 0.24099100 0.36869900 1.0
Au Au10 1 0.75000000 0.75900900 0.63130100 1.0
Au Au11 1 0.75000000 0.25900900 0.86869900 1.0
|
[
[
3.3271462499999993,
6.888728138212,
6.02315299383
],
[
1.1090487499999997,
3.956201361788,
1.6029119938300003
],
[
3.3271462499999997,
3.273751638212,
7.23757000617
],
[
1.10904875,
0.34122486178800004,
2.81732900617
],
[
1.10904875,
1.0317938225830001,
8.344681247994
],
[
1.1090487499999997,
4.646770322583,
4.9160417520060005
],
[
3.3271462499999993,
6.198159177417,
0.4958007520060006
],
[
3.3271462499999997,
2.583182677417,
3.924440247994
],
[
1.10904875,
1.742353603423,
5.581005127082
],
[
1.1090487499999997,
5.357330103423,
7.679717872918
],
[
3.3271462499999997,
1.872622896577,
1.1607641270820004
],
[
3.3271462499999993,
5.487599396577,
3.2594768729180004
]
] |
[
[
4.436195,
0,
2.716386003571746e-16
],
[
-4.427069399717902e-16,
7.229953,
4.427069399717902e-16
],
[
0,
0,
8.840482
]
] |
[
70,
70,
70,
70,
48,
48,
48,
48,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.702014
| 0
| 0
| 62
| 62
|
[
"Au",
"Cd",
"Yb"
] |
mp-765712
|
mp-765712
|
Li4FeNi3O8
|
# generated using pymatgen
data_Li4FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78742399
_cell_length_b 5.82420562
_cell_length_c 5.90382620
_cell_angle_alpha 119.99802165
_cell_angle_beta 119.60055599
_cell_angle_gamma 61.21007799
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeNi3O8
_chemical_formula_sum 'Li4 Fe1 Ni3 O8'
_cell_volume 142.39041192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999100 0.50002500 0.50001200 1
Li Li1 1 0.99999400 0.50002200 0.50001500 1
Li Li2 1 0.49998100 0.99999400 0.49998500 1
Li Li3 1 0.99999900 0.00000100 0.49999600 1
Fe Fe4 1 0.49997100 0.99996700 0.00000200 1
Ni Ni5 1 0.50008900 0.49986100 0.99996800 1
Ni Ni6 1 0.00005600 0.50001600 0.00006000 1
Ni Ni7 1 0.99990200 0.00009800 0.99996400 1
O O8 1 0.71577200 0.74697200 0.22955600 1
O O9 1 0.25273000 0.72066500 0.22071000 1
O O10 1 0.77386800 0.74620500 0.78620800 1
O O11 1 0.76828000 0.22617400 0.23768400 1
O O12 1 0.23167000 0.77388800 0.76233100 1
O O13 1 0.22612700 0.25384400 0.21386400 1
O O14 1 0.74733300 0.27930200 0.77922600 1
O O15 1 0.28423400 0.25295100 0.77041400 1
|
# generated using pymatgen
data_Li4FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78742399
_cell_length_b 5.82420562
_cell_length_c 5.88174347
_cell_angle_alpha 91.60280631
_cell_angle_beta 119.21966342
_cell_angle_gamma 118.78992201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeNi3O8
_chemical_formula_sum 'Li4 Fe1 Ni3 O8'
_cell_volume 142.39041187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 1.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.48621600 0.25302800 0.77044400 1.0
O O9 1 0.03202000 0.27933500 0.77929000 1.0
O O10 1 0.98766000 0.25379500 0.21379200 1.0
O O11 1 0.53059600 0.77382600 0.76231600 1.0
O O12 1 0.46940400 0.22617400 0.23768400 1.0
O O13 1 0.01234000 0.74620500 0.78620800 1.0
O O14 1 0.96798000 0.72066500 0.22071000 1.0
O O15 1 0.51378400 0.74697200 0.22955600 1.0
|
[
[
2.893206084456859,
0.00005454799900299847,
2.877290888242687
],
[
0.000014701304266144908,
0.00002937199946315255,
2.932189717446368
],
[
1.4634903929075083,
2.098037725634704,
1.4511167360701618
],
[
-1.4297935051205029,
2.0980209416350104,
1.505964590098907
],
[
0.03388908415765039,
4.195853063273474,
2.957096963053574
],
[
1.463197173730848,
2.097550989643604,
-1.4807391100591698
],
[
4.356399152865051,
2.09781533763877,
4.328235655004299
],
[
0.00018388309326042074,
0.0005622639897186149,
-0.00018189459380375561
],
[
0.16506462167652722,
2.1710774962990778,
3.011110449521582
],
[
2.8943336352840605,
2.097811141638847,
3.061958350203879
],
[
-1.4366923926274715,
4.028147338340187,
-1.5095946241760823
],
[
-1.4858358156321654,
4.147703964153941,
1.6253822542935799
],
[
4.412803110505906,
0.04849317111324101,
1.2765032655401025
],
[
4.363599470193994,
0.16775607693236622,
4.41135049090321
],
[
0.032025551502473444,
2.0983188576295633,
-0.1595514770977861
],
[
2.761847435363701,
2.024725214975316,
-0.10868672170606188
]
] |
[
[
5.786382362850858,
0,
-0.10979795497198035
],
[
-2.859569987305857,
4.195999923270787,
-2.852685618088805
],
[
0,
0,
5.864596627965686
]
] |
[
3,
3,
3,
3,
26,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.601899
| 0
| 0.007744
| 2
| 2
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-985437
|
mp-985437
|
ErLu3
|
# generated using pymatgen
data_ErLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07462837
_cell_length_b 7.07462837
_cell_length_c 5.50597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLu3
_chemical_formula_sum 'Er2 Lu6'
_cell_volume 238.65590990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333300 0.66666700 0.75000000 1
Er Er1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.16630200 0.33260400 0.25000000 1
Lu Lu3 1 0.66739600 0.83369800 0.25000000 1
Lu Lu4 1 0.16630200 0.83369800 0.25000000 1
Lu Lu5 1 0.83369800 0.66739600 0.75000000 1
Lu Lu6 1 0.33260400 0.16630200 0.75000000 1
Lu Lu7 1 0.83369800 0.16630200 0.75000000 1
|
# generated using pymatgen
data_ErLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07462837
_cell_length_b 7.07462837
_cell_length_c 5.50597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLu3
_chemical_formula_sum 'Er2 Lu6'
_cell_volume 238.65591812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.75000000 1.0
Er Er1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.16630200 0.33260400 0.25000000 1.0
Lu Lu3 1 0.66739600 0.83369800 0.25000000 1.0
Lu Lu4 1 0.16630200 0.83369800 0.25000000 1.0
Lu Lu5 1 0.83369800 0.66739600 0.75000000 1.0
Lu Lu6 1 0.33260400 0.16630200 0.75000000 1.0
Lu Lu7 1 0.83369800 0.16630200 0.75000000 1.0
|
[
[
1.3764940000000017,
4.084538450604408,
2.4808448665187624e-7
],
[
4.129482000000001,
2.0422692253022037,
3.537314309042243
],
[
4.129482000000002,
5.1079073057879905,
-1.7725266039770782
],
[
4.129482000000001,
2.0378007402372433,
1.2377083890733642e-7
],
[
4.129482000000002,
5.1079073057879905,
1.7725272244597017
],
[
1.3764939999999999,
1.0189003701186217,
5.309841161103809
],
[
1.3764940000000017,
4.089006935669369,
3.5373144333558915
],
[
1.3764940000000006,
1.0189003701186217,
1.7647873326670296
]
] |
[
[
5.505976,
0,
3.3714379422910737e-16
],
[
2.3456904092321425e-15,
6.126807675906612,
-3.537313812873269
],
[
0,
0,
7.07462837
]
] |
[
68,
68,
71,
71,
71,
71,
71,
71
] |
[
1,
1,
1
] | 0.002091
| 0
| 0.002091
| 194
| 194
|
[
"Er",
"Lu"
] |
mp-1183077
|
mp-1183077
|
Ac2YbMg
|
# generated using pymatgen
data_Ac2YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96609891
_cell_length_b 5.96609891
_cell_length_c 5.96609891
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2YbMg
_chemical_formula_sum 'Ac2 Yb1 Mg1'
_cell_volume 150.16072297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ac2YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43733799
_cell_length_b 8.43733799
_cell_length_c 8.43733799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2YbMg
_chemical_formula_sum 'Ac8 Yb4 Mg4'
_cell_volume 600.64289038
_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 0.75000000 0.25000000 0.75000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.25000000 1.0
Yb Yb8 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb9 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb10 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb11 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg12 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg14 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.16679321755065,
3.653474521118725,
8.949148365000001
],
[
1.722264405850217,
1.2178248403729095,
2.9830494550000015
],
[
0,
0,
0
],
[
3.444528811700433,
2.435649680745817,
5.966098910000001
]
] |
[
[
5.16679321755065,
0,
2.9830494550000006
],
[
1.7222644058502168,
4.871299361491634,
2.9830494550000006
],
[
0,
0,
5.96609891
]
] |
[
89,
89,
70,
12
] |
[
1,
1,
1
] | -0.011344
| 0
| 0.026232
| 225
| 225
|
[
"Ac",
"Mg",
"Yb"
] |
mp-989512
|
mp-989512
|
LiTl2InCl6
|
# generated using pymatgen
data_LiTl2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24160075
_cell_length_b 7.24160075
_cell_length_c 7.24160075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl2InCl6
_chemical_formula_sum 'Li1 Tl2 In1 Cl6'
_cell_volume 268.52747906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.24814200 0.75185800 0.75185800 1
Cl Cl5 1 0.24814200 0.75185800 0.24814200 1
Cl Cl6 1 0.75185800 0.24814200 0.75185800 1
Cl Cl7 1 0.75185800 0.75185800 0.24814200 1
Cl Cl8 1 0.24814200 0.24814200 0.75185800 1
Cl Cl9 1 0.75185800 0.24814200 0.24814200 1
|
# generated using pymatgen
data_LiTl2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24116999
_cell_length_b 10.24116999
_cell_length_c 10.24116999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl2InCl6
_chemical_formula_sum 'Li4 Tl8 In4 Cl24'
_cell_volume 1074.10991432
_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
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 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
Cl Cl16 1 0.00000000 0.75185800 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.74814200 1.0
Cl Cl18 1 0.00000000 0.50000000 0.25185800 1.0
Cl Cl19 1 0.75185800 0.00000000 0.00000000 1.0
Cl Cl20 1 0.74814200 0.50000000 0.00000000 1.0
Cl Cl21 1 0.00000000 0.24814200 0.00000000 1.0
Cl Cl22 1 0.00000000 0.25185800 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.24814200 1.0
Cl Cl24 1 0.00000000 0.00000000 0.75185800 1.0
Cl Cl25 1 0.75185800 0.50000000 0.50000000 1.0
Cl Cl26 1 0.74814200 0.00000000 0.50000000 1.0
Cl Cl27 1 0.00000000 0.74814200 0.50000000 1.0
Cl Cl28 1 0.50000000 0.75185800 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.24814200 1.0
Cl Cl30 1 0.50000000 0.50000000 0.75185800 1.0
Cl Cl31 1 0.25185800 0.00000000 0.50000000 1.0
Cl Cl32 1 0.24814200 0.50000000 0.50000000 1.0
Cl Cl33 1 0.50000000 0.24814200 0.50000000 1.0
Cl Cl34 1 0.50000000 0.25185800 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.74814200 1.0
Cl Cl36 1 0.50000000 0.00000000 0.25185800 1.0
Cl Cl37 1 0.25185800 0.50000000 0.00000000 1.0
Cl Cl38 1 0.24814200 0.00000000 0.00000000 1.0
Cl Cl39 1 0.50000000 0.74814200 0.00000000 1.0
|
[
[
4.180940142376295,
2.956371126409328,
7.24160075
],
[
6.271410213564443,
4.434556689613992,
10.862401124999998
],
[
2.090470071188147,
1.4781855632046634,
3.620800375000002
],
[
0,
0,
0
],
[
5.233943364754905,
1.4671996880989269,
9.0654558316935
],
[
3.1279369199976865,
4.44554256471973,
9.0654558316935
],
[
5.2339433647549045,
1.4671996880989262,
5.417745668306501
],
[
6.286946587133514,
4.445542564719728,
7.241600750000002
],
[
2.0749336976190778,
1.4671996880989269,
7.241600749999999
],
[
3.127936919997686,
4.445542564719728,
5.417745668306501
]
] |
[
[
6.271410213564444,
0,
3.620800374999999
],
[
2.0904700711881463,
5.912742252818656,
3.6208003749999986
],
[
0,
0,
7.241600749999999
]
] |
[
3,
81,
81,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.576211
| 2.8729
| 0
| 225
| 225
|
[
"Li",
"Tl",
"In",
"Cl"
] |
mp-1226242
|
mp-1226242
|
CrB2W
|
# generated using pymatgen
data_CrB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39261982
_cell_length_b 4.39261982
_cell_length_c 3.01256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.95891375
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrB2W
_chemical_formula_sum 'Cr1 B2 W1'
_cell_volume 38.16670948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85826300 0.14173700 0.00000000 1
B B1 1 0.43502200 0.56497800 0.50000000 1
B B2 1 0.55783300 0.44216700 0.00000000 1
W W3 1 0.14888300 0.85111700 0.50000000 1
|
# generated using pymatgen
data_CrB2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07960600
_cell_length_b 8.22778600
_cell_length_c 3.01256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrB2W
_chemical_formula_sum 'Cr2 B4 W2'
_cell_volume 76.33341892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.14173700 0.00000000 1.0
Cr Cr1 1 0.50000000 0.64173700 0.00000000 1.0
B B2 1 0.50000000 0.06497800 0.50000000 1.0
B B3 1 0.00000000 0.44216700 0.00000000 1.0
B B4 1 0.00000000 0.56497800 0.50000000 1.0
B B5 1 0.50000000 0.94216700 0.00000000 1.0
W W6 1 0.50000000 0.35111700 0.50000000 1.0
W W7 1 0.00000000 0.85111700 0.50000000 1.0
|
[
[
3.012566,
0.40879706399002225,
1.0921834676986617
],
[
1.5062830000000003,
1.6295063929598819,
-0.03906618747317711
],
[
3.012566,
1.275295592493676,
3.4072083320651205
],
[
1.5062830000000005,
2.454786899059496,
2.1658364509615806
]
] |
[
[
3.012566,
0,
1.8446646545600727e-16
],
[
4.638138367001305e-16,
2.884194416348746,
-1.079534935521555
],
[
0,
0,
4.39261982
]
] |
[
24,
5,
5,
74
] |
[
1,
1,
1
] | -0.432902
| 0
| 0.015348
| 38
| 38
|
[
"B",
"Cr",
"W"
] |
mp-1681
|
mp-1681
|
La3Sn
|
# generated using pymatgen
data_La3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04323200
_cell_length_b 5.04323200
_cell_length_c 5.04323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn
_chemical_formula_sum 'La3 Sn1'
_cell_volume 128.27051589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04323200
_cell_length_b 5.04323200
_cell_length_c 5.04323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sn
_chemical_formula_sum 'La3 Sn1'
_cell_volume 128.27051589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.521616,
2.521616,
3.088088963078752e-16
],
[
2.521616,
0,
2.521616
],
[
-1.544044481539376e-16,
2.521616,
2.521616
],
[
0,
0,
0
]
] |
[
[
5.043232,
0,
3.088088963078752e-16
],
[
-3.088088963078752e-16,
5.043232,
3.088088963078752e-16
],
[
0,
0,
5.043232
]
] |
[
57,
57,
57,
50
] |
[
1,
1,
1
] | -0.477674
| 0
| 0
| 221
| 221
|
[
"La",
"Sn"
] |
mp-768949
|
mp-768949
|
KEuO2
|
# generated using pymatgen
data_KEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58571249
_cell_length_b 6.58571249
_cell_length_c 6.58571285
_cell_angle_alpha 31.61226870
_cell_angle_beta 31.61226870
_cell_angle_gamma 31.61227105
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuO2
_chemical_formula_sum 'K1 Eu1 O2'
_cell_volume 69.68521369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.23000500 0.23000500 0.23000500 1
O O3 1 0.76999500 0.76999500 0.76999500 1
|
# generated using pymatgen
data_KEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58767592
_cell_length_b 3.58767592
_cell_length_c 18.75447254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuO2
_chemical_formula_sum 'K3 Eu3 O6'
_cell_volume 209.05564416
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Eu Eu3 1 0.33333333 0.66666667 0.16666667 1.0
Eu Eu4 1 1.00000000 1.00000000 0.50000000 1.0
Eu Eu5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.23000500 1.0
O O7 1 0.66666667 0.33333333 0.10332833 1.0
O O8 1 0.66666667 0.33333333 0.56333833 1.0
O O9 1 0.33333333 0.66666667 0.43666167 1.0
O O10 1 0.33333333 0.66666667 0.89667167 1.0
O O11 1 0.00000000 0.00000000 0.76999500 1.0
|
[
[
0,
0,
0
],
[
2.519856225684922,
1.5326195177111352,
4.270079616807118
],
[
1.159159062377321,
0.7050203043422992,
2.491004638270442
],
[
3.8805533889925234,
2.360218731079971,
6.049154595343792
]
] |
[
[
3.4520215461212707,
0,
0.9772231918071178
],
[
1.5876909052485741,
3.0652390354222705,
0.9772231918071178
],
[
0,
0,
6.58571285
]
] |
[
19,
63,
8,
8
] |
[
1,
1,
1
] | -2.589403
| 0
| 0
| 166
| 166
|
[
"Eu",
"K",
"O"
] |
mp-1523201
|
mp-1523201
|
BaCaGdBiO6
|
# generated using pymatgen
data_BaCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01625011
_cell_length_b 6.10381227
_cell_length_c 8.59746574
_cell_angle_alpha 90.08916640
_cell_angle_beta 89.69588742
_cell_angle_gamma 90.10447812
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaGdBiO6
_chemical_formula_sum 'Ba2 Ca2 Gd2 Bi2 O12'
_cell_volume 315.71131335
_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 0.99379094 0.03564423 0.25039999 1
Ba Ba1 1 0.00620906 0.96435577 0.74960001 1
Ca Ca2 1 0.51019319 0.54036040 0.25221794 1
Ca Ca3 1 0.48980681 0.45963960 0.74778206 1
Gd Gd4 1 0.50000000 0.00000000 0.00000000 1
Gd Gd5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.20179236 0.21812181 0.96015779 1
O O9 1 0.31223221 0.70699147 0.55992429 1
O O10 1 0.79820764 0.78187819 0.03984221 1
O O11 1 0.68776779 0.29300853 0.44007571 1
O O12 1 0.28848263 0.69318267 0.93576629 1
O O13 1 0.21506962 0.20311865 0.53258396 1
O O14 1 0.71151737 0.30681733 0.06423371 1
O O15 1 0.78493038 0.79688135 0.46741604 1
O O16 1 0.43141442 0.93380606 0.25866600 1
O O17 1 0.11423334 0.49444942 0.24031067 1
O O18 1 0.56858558 0.06619394 0.74133400 1
O O19 1 0.88576666 0.50555058 0.75968933 1
|
# generated using pymatgen
data_BaCaGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01625011
_cell_length_b 6.10381227
_cell_length_c 8.59746574
_cell_angle_alpha 89.91083360
_cell_angle_beta 89.69588742
_cell_angle_gamma 89.89552188
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaGdBiO6
_chemical_formula_sum 'Ba2 Ca2 Gd2 Bi2 O12'
_cell_volume 315.71131371
_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 0.00620906 0.03564423 0.74960001 1.0
Ba Ba1 1 0.99379094 0.96435577 0.25039999 1.0
Ca Ca2 1 0.48980681 0.54036040 0.74778206 1.0
Ca Ca3 1 0.51019319 0.45963960 0.25221794 1.0
Gd Gd4 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.79820764 0.21812181 0.03984221 1.0
O O9 1 0.68776779 0.70699147 0.44007571 1.0
O O10 1 0.20179236 0.78187819 0.96015779 1.0
O O11 1 0.31223221 0.29300853 0.55992429 1.0
O O12 1 0.71151737 0.69318267 0.06423371 1.0
O O13 1 0.78493038 0.20311865 0.46741604 1.0
O O14 1 0.28848263 0.30681733 0.93576629 1.0
O O15 1 0.21506962 0.79688135 0.53258396 1.0
O O16 1 0.56858558 0.93380606 0.74133400 1.0
O O17 1 0.88576666 0.49444942 0.75968933 1.0
O O18 1 0.43141442 0.06619394 0.25866600 1.0
O O19 1 0.11423334 0.50555058 0.24031067 1.0
|
[
[
0.037749668179111455,
0.21756506651173035,
6.44519726257901
],
[
5.989495650947133,
5.886229755587957,
2.193700211468201
],
[
2.9527459343490934,
3.2982490115877163,
6.4498043977600945
],
[
3.0744993847771527,
2.8055458105119713,
2.189093076287115
],
[
3.008082682081454,
0,
0.015966348373819977
],
[
6.0217053416445765,
3.051897411049844,
4.335415085397425
],
[
6.0217053416445765,
3.051897411049844,
8.634147955397426
],
[
3.008082682081454,
0,
4.31469921837382
],
[
4.804565937009537,
1.3313707744650118,
0.3701029051996935
],
[
4.145558190431932,
4.315330873854647,
3.8122138583460483
],
[
1.222679382116708,
4.772424047634676,
8.268794568847516
],
[
1.8816871286943126,
1.7884639482450408,
4.826683615701161
],
[
4.28828659015925,
4.231044791915236,
0.5815523575227296
],
[
4.724521510929444,
1.239794564141879,
4.045587765651607
],
[
1.7389587289669948,
1.872750030184451,
8.05734511652448
],
[
1.302723808196801,
4.86400025795781,
4.593309708395602
],
[
3.4310514020477694,
5.69976059387331,
6.400620396392886
],
[
5.334397177927512,
3.018017809586194,
6.564384699344835
],
[
2.596193917078475,
0.4040342282263774,
2.2382770776543244
],
[
0.6928481411987343,
3.0857770125134936,
2.074512774702374
]
] |
[
[
6.016165364162908,
0,
0.031932696747639946
],
[
0.011079954963337671,
6.103794822099688,
0.009499037299570417
],
[
0,
0,
8.59746574
]
] |
[
56,
56,
20,
20,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.781579
| 1.4407
| 0.000681
| 2
| 2
|
[
"Ba",
"Bi",
"Ca",
"Gd",
"O"
] |
mp-867913
|
mp-867913
|
LiHo2Ir
|
# generated using pymatgen
data_LiHo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89440788
_cell_length_b 4.89440788
_cell_length_c 4.89440788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ir
_chemical_formula_sum 'Li1 Ho2 Ir1'
_cell_volume 82.90590760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiHo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92173800
_cell_length_b 6.92173800
_cell_length_c 6.92173800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ir
_chemical_formula_sum 'Li4 Ho8 Ir4'
_cell_volume 331.62363093
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho5 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho8 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho9 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho10 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.238681560562738,
2.997200474764289,
7.34161182
],
[
1.4128938535209123,
0.9990668249214294,
2.4472039399999996
],
[
2.8257877070418256,
1.9981336498428588,
4.894407879999999
]
] |
[
[
4.238681560562738,
0,
2.4472039400000005
],
[
1.4128938535209117,
3.9962672996857194,
2.44720394
],
[
0,
0,
4.894407879999999
]
] |
[
3,
67,
67,
77
] |
[
1,
1,
1
] | -0.600565
| 0
| 0
| 225
| 225
|
[
"Ho",
"Ir",
"Li"
] |
mp-1079704
|
mp-1079704
|
Tb3Sn7
|
# generated using pymatgen
data_Tb3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.25670574
_cell_length_b 13.25670574
_cell_length_c 4.49937700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.46044758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sn7
_chemical_formula_sum 'Tb3 Sn7'
_cell_volume 264.46278133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1
Tb Tb1 1 0.31133100 0.68866900 0.00000000 1
Tb Tb2 1 0.68866900 0.31133100 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
Sn Sn4 1 0.40381700 0.59618300 0.50000000 1
Sn Sn5 1 0.59618300 0.40381700 0.50000000 1
Sn Sn6 1 0.09588100 0.90411900 0.00000000 1
Sn Sn7 1 0.90411900 0.09588100 0.00000000 1
Sn Sn8 1 0.21137400 0.78862600 0.50000000 1
Sn Sn9 1 0.78862600 0.21137400 0.50000000 1
|
# generated using pymatgen
data_Tb3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49905200
_cell_length_b 26.12890199
_cell_length_c 4.49937700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sn7
_chemical_formula_sum 'Tb6 Sn14'
_cell_volume 528.92556237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.68866900 0.00000000 1.0
Tb Tb2 1 0.50000000 0.81133100 0.00000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb4 1 0.50000000 0.18866900 0.00000000 1.0
Tb Tb5 1 0.00000000 0.31133100 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.59618300 0.50000000 1.0
Sn Sn8 1 0.50000000 0.90381700 0.50000000 1.0
Sn Sn9 1 0.00000000 0.90411900 0.00000000 1.0
Sn Sn10 1 0.50000000 0.59588100 0.00000000 1.0
Sn Sn11 1 0.00000000 0.78862600 0.50000000 1.0
Sn Sn12 1 0.50000000 0.71137400 0.50000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn14 1 0.50000000 0.09618300 0.50000000 1.0
Sn Sn15 1 0.00000000 0.40381700 0.50000000 1.0
Sn Sn16 1 0.50000000 0.40411900 0.00000000 1.0
Sn Sn17 1 0.00000000 0.09588100 0.00000000 1.0
Sn Sn18 1 0.50000000 0.28862600 0.50000000 1.0
Sn Sn19 1 0.00000000 0.21137400 0.50000000 1.0
|
[
[
8.613086973435921e-16,
2.2496885,
1.377536910301805e-16
],
[
1.3803808546208534,
1.096459593350426e-31,
8.01676354857516
],
[
3.0534238568304746,
1.096459593350426e-31,
4.476499550297806
],
[
2.216902355725666,
4.499377,
-0.38172132056351676
],
[
1.7904457171641417,
2.2496885,
10.398275166607164
],
[
2.6433589942871882,
2.2496885,
2.094987932265802
],
[
0.4251176295386641,
1.096459593350426e-31,
2.468932762239977
],
[
4.008687081912664,
1.096459593350426e-31,
10.024330336632987
],
[
0.9371910370783139,
2.2496885,
5.442873913347933
],
[
3.496613674373017,
2.2496885,
7.050389185525033
]
] |
[
[
4.433804711451328,
0,
-0.7634426411270342
],
[
1.7226173946871842e-15,
4.499377,
2.75507382060361e-16
],
[
0,
0,
13.25670574
]
] |
[
65,
65,
65,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.552801
| 0
| 0
| 65
| 65
|
[
"Sn",
"Tb"
] |
mp-1078500
|
mp-1078500
|
PbS
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26372300
_cell_length_b 4.28059900
_cell_length_c 12.08466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 220.56074276
_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 0.89559700 0.75000000 0.12953700 1
Pb Pb1 1 0.60440300 0.75000000 0.62953700 1
Pb Pb2 1 0.10440300 0.25000000 0.87046300 1
Pb Pb3 1 0.39559700 0.25000000 0.37046300 1
S S4 1 0.94489700 0.75000000 0.35604300 1
S S5 1 0.55510300 0.75000000 0.85604300 1
S S6 1 0.05510300 0.25000000 0.64395700 1
S S7 1 0.44489700 0.25000000 0.14395700 1
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26372300
_cell_length_b 4.28059900
_cell_length_c 12.08466700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 220.56074276
_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 0.89559700 0.75000000 0.87046300 1.0
Pb Pb1 1 0.60440300 0.75000000 0.37046300 1.0
Pb Pb2 1 0.10440300 0.25000000 0.12953700 1.0
Pb Pb3 1 0.39559700 0.25000000 0.62953700 1.0
S S4 1 0.94489700 0.75000000 0.64395700 1.0
S S5 1 0.55510300 0.75000000 0.14395700 1.0
S S6 1 0.05510300 0.25000000 0.35604300 1.0
S S7 1 0.44489700 0.25000000 0.85604300 1.0
|
[
[
3.8185775276309997,
3.21044925,
1.5654115091790006
],
[
2.577006972369,
3.21044925,
7.607745009179
],
[
0.4451454723689999,
1.07014975,
10.519255490821
],
[
1.6867160276309998,
1.07014975,
4.476921990821
],
[
4.028779071531,
3.21044925,
4.302661092681
],
[
2.366805428469,
3.21044925,
10.344994592681
],
[
0.23494392846899992,
1.07014975,
7.782005907319
],
[
1.8969175715309998,
1.07014975,
1.7396724073190002
]
] |
[
[
4.263723,
0,
2.610777362200475e-16
],
[
-2.62111093189168e-16,
4.280599,
2.62111093189168e-16
],
[
0,
0,
12.084667
]
] |
[
82,
82,
82,
82,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.753563
| 1.9001
| 0.030961
| 62
| 62
|
[
"Pb",
"S"
] |
mp-1521067
|
mp-1521067
|
BaSrZrNbO6
|
# generated using pymatgen
data_BaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90307347
_cell_length_b 5.90307347
_cell_length_c 5.90307347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrZrNbO6
_chemical_formula_sum 'Ba1 Sr1 Zr1 Nb1 O6'
_cell_volume 145.45195655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75430690 0.24569310 0.24569310 1
O O5 1 0.24569310 0.75430690 0.75430690 1
O O6 1 0.75430690 0.24569310 0.75430690 1
O O7 1 0.24569310 0.75430690 0.24569310 1
O O8 1 0.75430690 0.75430690 0.24569310 1
O O9 1 0.24569310 0.24569310 0.75430690 1
|
# generated using pymatgen
data_BaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34820656
_cell_length_b 8.34820656
_cell_length_c 8.34820656
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrZrNbO6
_chemical_formula_sum 'Ba4 Sr4 Zr4 Nb4 O24'
_cell_volume 581.80782640
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24569310 1.0
O O17 1 0.00000000 0.00000000 0.75430690 1.0
O O18 1 0.00000000 0.74569310 0.50000000 1.0
O O19 1 0.00000000 0.25430690 0.50000000 1.0
O O20 1 0.75430690 0.00000000 0.00000000 1.0
O O21 1 0.74569310 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74569310 1.0
O O23 1 0.00000000 0.50000000 0.25430690 1.0
O O24 1 0.00000000 0.24569310 0.00000000 1.0
O O25 1 0.00000000 0.75430690 0.00000000 1.0
O O26 1 0.75430690 0.50000000 0.50000000 1.0
O O27 1 0.74569310 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74569310 1.0
O O29 1 0.50000000 0.00000000 0.25430690 1.0
O O30 1 0.50000000 0.74569310 0.00000000 1.0
O O31 1 0.50000000 0.25430690 0.00000000 1.0
O O32 1 0.25430690 0.00000000 0.50000000 1.0
O O33 1 0.24569310 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24569310 1.0
O O35 1 0.50000000 0.50000000 0.75430690 1.0
O O36 1 0.50000000 0.24569310 0.50000000 1.0
O O37 1 0.50000000 0.75430690 0.50000000 1.0
O O38 1 0.25430690 0.50000000 0.00000000 1.0
O O39 1 0.24569310 0.50000000 0.50000000 1.0
|
[
[
1.7040705284753195,
1.204959826305043,
2.9515367350000012
],
[
5.112211585425958,
3.6148794789151255,
8.854610205
],
[
3.4081410569506385,
2.4099196526100837,
5.903073470000001
],
[
0,
0,
0
],
[
2.5414272699947977,
3.6356380448187795,
4.401881155372058
],
[
4.274854843906479,
1.1842012604013896,
7.404265784627943
],
[
4.274854843906479,
1.1842012604013896,
4.401881155372057
],
[
2.5414272699947977,
3.6356380448187795,
7.404265784627943
],
[
5.141568630862318,
3.6356380448187795,
5.90307347
],
[
1.6747134830389578,
1.1842012604013896,
5.903073470000001
]
] |
[
[
5.112211585425959,
0,
2.951536735
],
[
1.704070528475318,
4.819839305220167,
2.9515367350000004
],
[
0,
0,
5.90307347
]
] |
[
56,
38,
40,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.377874
| 0
| 0.042627
| 216
| 216
|
[
"Ba",
"Nb",
"O",
"Sr",
"Zr"
] |
mp-1246121
|
mp-1246121
|
Ca3(InN2)2
|
# generated using pymatgen
data_Ca3(InN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03817437
_cell_length_b 8.76247732
_cell_length_c 6.00696744
_cell_angle_alpha 89.99999249
_cell_angle_beta 89.72912654
_cell_angle_gamma 128.49867919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(InN2)2
_chemical_formula_sum 'Ca6 In4 N8'
_cell_volume 289.92563438
_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 0.22159600 0.97810100 0.05280300 1
Ca Ca1 1 0.77840400 0.75650400 0.44719700 1
Ca Ca2 1 0.77840400 0.02189900 0.94719700 1
Ca Ca3 1 0.22159600 0.24349600 0.55280300 1
Ca Ca4 1 0.00000000 0.61130600 0.75000000 1
Ca Ca5 1 0.00000000 0.38869400 0.25000000 1
In In6 1 0.59762000 0.17890100 0.61608100 1
In In7 1 0.40238000 0.58128100 0.88391900 1
In In8 1 0.40238000 0.82109900 0.38391900 1
In In9 1 0.59762000 0.41871900 0.11608100 1
N N10 1 0.21511500 0.94416700 0.50648600 1
N N11 1 0.78488500 0.72905300 0.99351400 1
N N12 1 0.78488500 0.05583300 0.49351400 1
N N13 1 0.21511500 0.27094700 0.00648600 1
N N14 1 0.70159400 0.25538900 0.96187600 1
N N15 1 0.29840600 0.55379500 0.53812400 1
N N16 1 0.29840600 0.74461100 0.03812400 1
N N17 1 0.70159400 0.44620500 0.46187600 1
|
# generated using pymatgen
data_Ca3(InN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01646734
_cell_length_b 8.76247732
_cell_length_c 6.00696744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34611677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(InN2)2
_chemical_formula_sum 'Ca12 In8 N16'
_cell_volume 579.85126897
_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 0.38920200 0.36730300 0.05280300 1.0
Ca Ca1 1 0.61079800 0.36730300 0.44719700 1.0
Ca Ca2 1 0.61079800 0.63269700 0.94719700 1.0
Ca Ca3 1 0.38920200 0.63269700 0.55280300 1.0
Ca Ca4 1 0.50000000 0.11130600 0.75000000 1.0
Ca Ca5 1 0.50000000 0.88869400 0.25000000 1.0
Ca Ca6 1 0.88920200 0.86730300 0.05280300 1.0
Ca Ca7 1 0.11079800 0.86730300 0.44719700 1.0
Ca Ca8 1 0.11079800 0.13269700 0.94719700 1.0
Ca Ca9 1 0.88920200 0.13269700 0.55280300 1.0
Ca Ca10 1 0.00000000 0.61130600 0.75000000 1.0
Ca Ca11 1 0.00000000 0.38869400 0.25000000 1.0
In In12 1 0.70119000 0.88009100 0.61608100 1.0
In In13 1 0.29881000 0.88009100 0.88391900 1.0
In In14 1 0.29881000 0.11990900 0.38391900 1.0
In In15 1 0.70119000 0.11990900 0.11608100 1.0
In In16 1 0.20119000 0.38009100 0.61608100 1.0
In In17 1 0.79881000 0.38009100 0.88391900 1.0
In In18 1 0.79881000 0.61990900 0.38391900 1.0
In In19 1 0.20119000 0.61990900 0.11608100 1.0
N N20 1 0.39244250 0.33660950 0.50648600 1.0
N N21 1 0.60755750 0.33660950 0.99351400 1.0
N N22 1 0.60755750 0.66339050 0.49351400 1.0
N N23 1 0.39244250 0.66339050 0.00648600 1.0
N N24 1 0.64920300 0.90459200 0.96187600 1.0
N N25 1 0.35079700 0.90459200 0.53812400 1.0
N N26 1 0.35079700 0.09540800 0.03812400 1.0
N N27 1 0.64920300 0.09540800 0.46187600 1.0
N N28 1 0.89244250 0.83660950 0.50648600 1.0
N N29 1 0.10755750 0.83660950 0.99351400 1.0
N N30 1 0.10755750 0.16339050 0.49351400 1.0
N N31 1 0.89244250 0.16339050 0.00648600 1.0
N N32 1 0.14920300 0.40459200 0.96187600 1.0
N N33 1 0.85079700 0.40459200 0.53812400 1.0
N N34 1 0.85079700 0.59540800 0.03812400 1.0
N N35 1 0.14920300 0.59540800 0.46187600 1.0
|
[
[
5.690282701425408,
0.15017597252596468,
5.385991630501761
],
[
3.3269119698715834,
1.669813626475294,
7.285328232562666
],
[
0.34240635905164774,
6.707487506444098,
3.264143446550637
],
[
2.7057770906054714,
5.187849852494768,
1.3648068444897319
],
[
1.5117490099808528,
2.6655326482947888,
4.925098956056726
],
[
4.520940050496203,
4.192130830675273,
3.725036120995671
],
[
2.3273382770368554,
5.63082062491884,
5.402321044830648
],
[
0.7080852344842875,
2.8714339942508658,
1.925500501826668
],
[
3.7053507834402,
1.226842854051223,
3.247814032221749
],
[
5.324603825992768,
3.986229484719197,
6.724634575225729
],
[
2.9659292632010708,
0.38288392502133495,
5.2336252464081285
],
[
0.04594813980106381,
1.858063346636502,
7.074464604561925
],
[
3.066759797275985,
6.474779553948728,
3.4165098306442685
],
[
5.9867409206759925,
4.999600132333561,
1.575670472490472
],
[
0.24820965420542127,
5.106291660739378,
5.077926182039223
],
[
2.7859501569991427,
3.059923732633836,
2.517182276496824
],
[
5.784479406271634,
1.7513718182306846,
3.572208895013174
],
[
3.2467389034779126,
3.7977397463362266,
6.132952800555574
]
] |
[
[
6.006900310699928,
0,
0.028398636116332306
],
[
0.025788749777127834,
6.857663478970063,
1.5835620709360643
],
[
0,
0,
7.038174370000001
]
] |
[
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.586112
| 0.8519
| 0.055236
| 15
| 15
|
[
"Ca",
"In",
"N"
] |
mp-1111658
|
mp-1111658
|
K2LiTlF6
|
# generated using pymatgen
data_K2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03128567
_cell_length_b 6.03128567
_cell_length_c 6.03128567
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiTlF6
_chemical_formula_sum 'K2 Li1 Tl1 F6'
_cell_volume 155.13675419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74327500 0.25672500 0.25672500 1
F F5 1 0.25672500 0.25672500 0.74327500 1
F F6 1 0.25672500 0.74327500 0.74327500 1
F F7 1 0.25672500 0.74327500 0.25672500 1
F F8 1 0.74327500 0.25672500 0.74327500 1
F F9 1 0.74327500 0.74327500 0.25672500 1
|
# generated using pymatgen
data_K2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52952599
_cell_length_b 8.52952599
_cell_length_c 8.52952599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiTlF6
_chemical_formula_sum 'K8 Li4 Tl4 F24'
_cell_volume 620.54701523
_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 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 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
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25672500 0.00000000 1.0
F F17 1 0.75672500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74327500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75672500 1.0
F F20 1 0.00000000 0.50000000 0.24327500 1.0
F F21 1 0.74327500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75672500 0.50000000 1.0
F F23 1 0.75672500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24327500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25672500 1.0
F F26 1 0.00000000 0.00000000 0.74327500 1.0
F F27 1 0.74327500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25672500 0.50000000 1.0
F F29 1 0.25672500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74327500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25672500 1.0
F F32 1 0.50000000 0.50000000 0.74327500 1.0
F F33 1 0.24327500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75672500 0.00000000 1.0
F F35 1 0.25672500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24327500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75672500 1.0
F F38 1 0.50000000 0.00000000 0.24327500 1.0
F F39 1 0.24327500 0.50000000 0.00000000 1.0
|
[
[
1.7410822025670165,
1.231131032038347,
3.0156428350000004
],
[
5.22324660770105,
3.693393096115041,
9.046928505
],
[
3.482164405134033,
2.4622620640766937,
6.031285669999999
],
[
0,
0,
0
],
[
2.635040859475051,
3.66027567135321,
4.564024648630751
],
[
1.7879173138160693,
1.264248456800178,
6.031285669999999
],
[
4.329287950793016,
1.264248456800178,
7.49854669136925
],
[
2.635040859475051,
3.6602756713532094,
7.498546691369251
],
[
4.329287950793016,
1.2642484568001786,
4.564024648630751
],
[
5.176411496451998,
3.66027567135321,
6.031285670000001
]
] |
[
[
5.22324660770105,
0,
3.0156428349999995
],
[
1.741082202567016,
4.924524128153388,
3.0156428350000004
],
[
0,
0,
6.031285669999999
]
] |
[
19,
19,
3,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.734448
| 3.5027
| 0.005784
| 225
| 225
|
[
"F",
"K",
"Li",
"Tl"
] |
mp-382
|
mp-382
|
Th3As4
|
# generated using pymatgen
data_Th3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70838993
_cell_length_b 7.70838993
_cell_length_c 7.70838993
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3As4
_chemical_formula_sum 'Th6 As8'
_cell_volume 352.58930522
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.87500000 0.12500000 0.75000000 1
Th Th1 1 0.37500000 0.25000000 0.62500000 1
Th Th2 1 0.12500000 0.75000000 0.87500000 1
Th Th3 1 0.75000000 0.87500000 0.12500000 1
Th Th4 1 0.25000000 0.62500000 0.37500000 1
Th Th5 1 0.62500000 0.37500000 0.25000000 1
As As6 1 0.65801600 0.65801600 0.65801600 1
As As7 1 0.50000000 0.00000000 0.34198400 1
As As8 1 0.00000000 0.34198400 0.50000000 1
As As9 1 0.34198400 0.50000000 0.00000000 1
As As10 1 0.00000000 0.84198400 0.50000000 1
As As11 1 0.84198400 0.50000000 0.00000000 1
As As12 1 0.15801600 0.15801600 0.15801600 1
As As13 1 0.50000000 0.00000000 0.84198400 1
|
# generated using pymatgen
data_Th3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90088200
_cell_length_b 8.90088200
_cell_length_c 8.90088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3As4
_chemical_formula_sum 'Th12 As16'
_cell_volume 705.17861107
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.75000000 0.12500000 0.00000000 1.0
Th Th1 1 0.37500000 0.00000000 0.25000000 1.0
Th Th2 1 0.12500000 0.00000000 0.75000000 1.0
Th Th3 1 0.00000000 0.75000000 0.12500000 1.0
Th Th4 1 0.00000000 0.25000000 0.37500000 1.0
Th Th5 1 0.25000000 0.37500000 0.00000000 1.0
Th Th6 1 0.25000000 0.62500000 0.50000000 1.0
Th Th7 1 0.87500000 0.50000000 0.75000000 1.0
Th Th8 1 0.62500000 0.50000000 0.25000000 1.0
Th Th9 1 0.50000000 0.25000000 0.62500000 1.0
Th Th10 1 0.50000000 0.75000000 0.87500000 1.0
Th Th11 1 0.75000000 0.87500000 0.50000000 1.0
As As12 1 0.32900800 0.32900800 0.32900800 1.0
As As13 1 0.42099200 0.07900800 0.92099200 1.0
As As14 1 0.07900800 0.92099200 0.42099200 1.0
As As15 1 0.92099200 0.42099200 0.07900800 1.0
As As16 1 0.82900800 0.17099200 0.67099200 1.0
As As17 1 0.17099200 0.67099200 0.82900800 1.0
As As18 1 0.07900800 0.07900800 0.07900800 1.0
As As19 1 0.67099200 0.82900800 0.17099200 1.0
As As20 1 0.82900800 0.82900800 0.82900800 1.0
As As21 1 0.92099200 0.57900800 0.42099200 1.0
As As22 1 0.57900800 0.42099200 0.92099200 1.0
As As23 1 0.42099200 0.92099200 0.57900800 1.0
As As24 1 0.32900800 0.67099200 0.17099200 1.0
As As25 1 0.67099200 0.17099200 0.32900800 1.0
As As26 1 0.57900800 0.57900800 0.57900800 1.0
As As27 1 0.17099200 0.32900800 0.67099200 1.0
|
[
[
0.45422123271586473,
2.360202758298115,
-0.6423658275712016
],
[
0.4542212327158646,
3.933671263830192,
3.211829137428799
],
[
-2.271106163579326,
5.507139769362269,
-0.6423658271439934
],
[
3.633769861726919,
4.720405516596231,
0.642365826930389
],
[
3.63376986172692,
1.5734685055320772,
4.496560791930389
],
[
4.996433559874516,
0.7867342527660384,
0.6423658267167859
],
[
2.485382304785638,
3.843283518326514e-16,
-0.878715340996635
],
[
2.3910787093341006,
4.141469808544779,
-2.163446995981853
],
[
0.5741937784706401,
5.299341224647681,
0.4060163143029518
],
[
-1.8168849308634605,
3.1469370110641535,
1.3514143671059253
],
[
2.3910787093340997,
2.1524042135835275,
1.690747969018147
],
[
5.45065479259038,
3.1469370110641535,
2.636146020966705
],
[
6.119152166512559,
8.882030547661485e-17,
-2.1634469965662455
],
[
0.5741937784706411,
0.9945327974806268,
4.260211279302951
]
] |
[
[
7.267539723453841,
0,
-2.5694633111392204
],
[
-3.6337698617269214,
6.293874022128307,
-2.5694633094303905
],
[
0,
0,
7.70838993
]
] |
[
90,
90,
90,
90,
90,
90,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.339596
| 0.2819
| 0
| 220
| 220
|
[
"As",
"Th"
] |
mp-1071567
|
mp-1071567
|
GdSn2
|
# generated using pymatgen
data_GdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53098801
_cell_length_b 8.53098801
_cell_length_c 4.39482300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.50484697
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSn2
_chemical_formula_sum 'Gd2 Sn4'
_cell_volume 162.31047532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.40212500 0.59787500 0.75000000 1
Gd Gd1 1 0.59787500 0.40212500 0.25000000 1
Sn Sn2 1 0.75047100 0.24952900 0.75000000 1
Sn Sn3 1 0.24952900 0.75047100 0.25000000 1
Sn Sn4 1 0.06394000 0.93606000 0.75000000 1
Sn Sn5 1 0.93606000 0.06394000 0.25000000 1
|
# generated using pymatgen
data_GdSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48713600
_cell_length_b 16.46136799
_cell_length_c 4.39482300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSn2
_chemical_formula_sum 'Gd4 Sn8'
_cell_volume 324.62095040
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.09787500 0.25000000 1.0
Gd Gd1 1 0.00000000 0.40212500 0.75000000 1.0
Gd Gd2 1 0.00000000 0.59787500 0.25000000 1.0
Gd Gd3 1 0.50000000 0.90212500 0.75000000 1.0
Sn Sn4 1 0.00000000 0.24952900 0.25000000 1.0
Sn Sn5 1 0.50000000 0.25047100 0.75000000 1.0
Sn Sn6 1 0.50000000 0.43606000 0.25000000 1.0
Sn Sn7 1 0.00000000 0.06394000 0.75000000 1.0
Sn Sn8 1 0.50000000 0.74952900 0.25000000 1.0
Sn Sn9 1 0.00000000 0.75047100 0.75000000 1.0
Sn Sn10 1 0.00000000 0.93606000 0.25000000 1.0
Sn Sn11 1 0.50000000 0.56394000 0.75000000 1.0
|
[
[
1.0987057500000004,
2.5883095983460778,
0.9644043292673453
],
[
3.2961172500000004,
1.740872251281483,
6.386509963500532
],
[
1.0987057500000001,
1.0802564177557157,
3.9629951997073656
],
[
3.2961172500000004,
3.248925431871846,
3.3879190930605128
],
[
1.0987057500000006,
4.052373962162376,
6.3354254595289
],
[
3.29611725,
0.27680788746518625,
1.015488833238979
]
] |
[
[
4.394823,
0,
2.691052959884584e-16
],
[
6.961855386955076e-16,
4.329181849627561,
-1.180073717232122
],
[
0,
0,
8.53098801
]
] |
[
64,
64,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.60439
| 0
| 0
| 63
| 63
|
[
"Gd",
"Sn"
] |
mp-862902
|
mp-862902
|
PmDyMg2
|
# generated using pymatgen
data_PmDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40629945
_cell_length_b 5.40629945
_cell_length_c 5.40629945
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyMg2
_chemical_formula_sum 'Pm1 Dy1 Mg2'
_cell_volume 111.73398625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 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_PmDyMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64566200
_cell_length_b 7.64566200
_cell_length_c 7.64566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyMg2
_chemical_formula_sum 'Pm4 Dy4 Mg8'
_cell_volume 446.93594576
_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 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
3.1213284427772257,
2.2071125081982235,
5.406299449999999
],
[
4.681992664165838,
3.310668762297335,
8.109449174999998
],
[
1.560664221388613,
1.1035562540991122,
2.703149725
]
] |
[
[
4.681992664165839,
0,
2.7031497249999994
],
[
1.5606642213886122,
4.414225016396447,
2.7031497249999994
],
[
0,
0,
5.40629945
]
] |
[
61,
66,
12,
12
] |
[
1,
1,
1
] | -0.093217
| 0
| 0
| 225
| 225
|
[
"Pm",
"Dy",
"Mg"
] |
mp-1104042
|
mp-1104042
|
Sr2Zn2As3
|
# generated using pymatgen
data_Sr2Zn2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47555265
_cell_length_b 8.47555265
_cell_length_c 12.08899441
_cell_angle_alpha 55.01330581
_cell_angle_beta 55.01330581
_cell_angle_gamma 29.60272734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Zn2As3
_chemical_formula_sum 'Sr4 Zn4 As6'
_cell_volume 345.39611351
_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 0.26673500 0.26673500 0.33657000 1
Sr Sr1 1 0.73326500 0.73326500 0.66343000 1
Sr Sr2 1 0.39394800 0.39394800 0.94998800 1
Sr Sr3 1 0.60605200 0.60605200 0.05001200 1
Zn Zn4 1 0.03834800 0.03834800 0.68652700 1
Zn Zn5 1 0.96165200 0.96165200 0.31347300 1
Zn Zn6 1 0.41138500 0.41138500 0.65095000 1
Zn Zn7 1 0.58861500 0.58861500 0.34905000 1
As As8 1 0.07578100 0.07578100 0.87434300 1
As As9 1 0.92421900 0.92421900 0.12565700 1
As As10 1 0.15174400 0.15174400 0.20329900 1
As As11 1 0.84825600 0.84825600 0.79670100 1
As As12 1 0.39020800 0.39020800 0.45797900 1
As As13 1 0.60979200 0.60979200 0.54202100 1
|
# generated using pymatgen
data_Sr2Zn2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.38862200
_cell_length_b 4.33047800
_cell_length_c 12.08899441
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.37486311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Zn2As3
_chemical_formula_sum 'Sr8 Zn8 As12'
_cell_volume 690.79222699
_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 0.73326500 0.00000000 0.33657000 1.0
Sr Sr1 1 0.26673500 0.00000000 0.66343000 1.0
Sr Sr2 1 0.10605200 0.50000000 0.94998800 1.0
Sr Sr3 1 0.89394800 0.50000000 0.05001200 1.0
Sr Sr4 1 0.23326500 0.50000000 0.33657000 1.0
Sr Sr5 1 0.76673500 0.50000000 0.66343000 1.0
Sr Sr6 1 0.60605200 0.00000000 0.94998800 1.0
Sr Sr7 1 0.39394800 0.00000000 0.05001200 1.0
Zn Zn8 1 0.96165200 0.00000000 0.68652700 1.0
Zn Zn9 1 0.03834800 0.00000000 0.31347300 1.0
Zn Zn10 1 0.08861500 0.50000000 0.65095000 1.0
Zn Zn11 1 0.91138500 0.50000000 0.34905000 1.0
Zn Zn12 1 0.46165200 0.50000000 0.68652700 1.0
Zn Zn13 1 0.53834800 0.50000000 0.31347300 1.0
Zn Zn14 1 0.58861500 0.00000000 0.65095000 1.0
Zn Zn15 1 0.41138500 0.00000000 0.34905000 1.0
As As16 1 0.42421900 0.50000000 0.87434300 1.0
As As17 1 0.57578100 0.50000000 0.12565700 1.0
As As18 1 0.84825600 0.00000000 0.20329900 1.0
As As19 1 0.15174400 0.00000000 0.79670100 1.0
As As20 1 0.10979200 0.50000000 0.45797900 1.0
As As21 1 0.89020800 0.50000000 0.54202100 1.0
As As22 1 0.92421900 0.00000000 0.87434300 1.0
As As23 1 0.07578100 0.00000000 0.12565700 1.0
As As24 1 0.34825600 0.50000000 0.20329900 1.0
As As25 1 0.65174400 0.50000000 0.79670100 1.0
As As26 1 0.60979200 0.00000000 0.45797900 1.0
As As27 1 0.39020800 0.00000000 0.54202100 1.0
|
[
[
1.3784870905460103,
1.0590794801687968,
3.792916443935647
],
[
4.778554142940776,
7.090193220422131,
8.471845841587912
],
[
2.1712768239205302,
2.136054763188092,
10.233297613028165
],
[
3.985764409566257,
6.013217937402837,
2.031464672495394
],
[
0.6188396123364416,
1.9295603422278176,
7.226669179011331
],
[
5.538201621150346,
6.219712358363114,
5.038093106512228
],
[
2.754523617437881,
4.2887992368669945,
7.596909907003526
],
[
3.402517616048906,
3.860473463723936,
4.667852378520034
],
[
2.199252702048574,
7.93816579128212,
10.106841262162993
],
[
3.9577885314382133,
0.21110690930880677,
2.157921023360566
],
[
1.5929186803907212,
4.019327236476554,
2.8236444075809457
],
[
4.564122553096066,
4.129945464114376,
9.441117877942615
],
[
3.1188764181006725,
6.206526835133554,
5.949965157371649
],
[
3.0381648153861147,
1.9427458654573757,
6.314797128151911
]
] |
[
[
4.228243552126248,
0,
0.9354123023531493
],
[
1.9287976813605394,
8.14927270059093,
1.3054067100730151
],
[
0,
0,
10.023943273097393
]
] |
[
38,
38,
38,
38,
30,
30,
30,
30,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.783787
| 0.0794
| 0.001209
| 12
| 12
|
[
"As",
"Sr",
"Zn"
] |
mp-1079387
|
mp-1079387
|
PrInNi
|
# generated using pymatgen
data_PrInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60050439
_cell_length_b 7.60050439
_cell_length_c 3.98920100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000343
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInNi
_chemical_formula_sum 'Pr3 In3 Ni3'
_cell_volume 199.57280654
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.41247900 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.41247900 0.50000000 1
Pr Pr2 1 0.58752100 0.58752100 0.50000000 1
In In3 1 0.75267500 0.00000000 0.00000000 1
In In4 1 0.00000000 0.75267500 0.00000000 1
In In5 1 0.24732500 0.24732500 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ni Ni7 1 0.33333300 0.66666700 0.00000000 1
Ni Ni8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_PrInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60050439
_cell_length_b 7.60050439
_cell_length_c 3.98920100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInNi
_chemical_formula_sum 'Pr3 In3 Ni3'
_cell_volume 199.57281324
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.41247900 0.00000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.41247900 0.50000000 1.0
Pr Pr2 1 0.58752100 0.58752100 0.50000000 1.0
In In3 1 0.75267500 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.75267500 0.00000000 1.0
In In5 1 0.24732500 0.24732500 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.9946005000000016,
3.867198149613394,
2.2327282013676175
],
[
1.9946005,
2.088775720533195e-16,
3.1350484502828104
],
[
1.994600500000001,
2.7150315062004307,
-1.5675240626066016
],
[
6.232718220550743e-16,
1.6279499496241543,
0.9398974715852644
],
[
3.989201,
8.829938614139726e-17,
5.72070964174325
],
[
1.8967800208846776e-15,
4.95427970618967,
4.740149865715312
],
[
1.9946005,
0,
1.2213405589513552e-16
],
[
1.6800345619598344e-15,
4.388153103875883,
2.6269588458603217e-7
],
[
8.400172809799175e-16,
2.194076551937942,
3.8002523263479424
]
] |
[
[
3.989201,
0,
2.4426811179027103e-16
],
[
2.5200518429397518e-15,
6.5822296558138245,
-3.800251800956174
],
[
0,
0,
7.60050439
]
] |
[
59,
59,
59,
49,
49,
49,
28,
28,
28
] |
[
1,
1,
1
] | -0.437954
| 0
| 0
| 189
| 189
|
[
"In",
"Ni",
"Pr"
] |
mp-171
|
mp-171
|
VNi3
|
# generated using pymatgen
data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37581627
_cell_length_b 4.37581627
_cell_length_c 4.37581627
_cell_angle_alpha 132.50404890
_cell_angle_beta 132.50404890
_cell_angle_gamma 69.43409204
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V1 Ni3'
_cell_volume 44.67760187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52440800
_cell_length_b 3.52440800
_cell_length_c 7.19362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V2 Ni6'
_cell_volume 89.35520357
_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
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.2633709007083875,
0.7912412933223989,
0.7685784635681379
],
[
0.338150204570274,
2.373723879967197,
0.7685784638307411
],
[
1.3007605526393307,
1.582482586644798,
-1.4193296713005599
]
] |
[
[
3.2259812487774444,
0,
-1.4193296715631634
],
[
-0.6244601434987825,
3.164965173289596,
-1.4193296710379566
],
[
0,
0,
4.375816269999999
]
] |
[
23,
28,
28,
28
] |
[
1,
1,
1
] | -0.242144
| 0
| 0
| 139
| 139
|
[
"V",
"Ni"
] |
mp-1184676
|
mp-1184676
|
Hf3Sn
|
# generated using pymatgen
data_Hf3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27284018
_cell_length_b 6.27284018
_cell_length_c 5.11163000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Sn
_chemical_formula_sum 'Hf6 Sn2'
_cell_volume 174.18809877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.16627300 0.33254600 0.25000000 1
Hf Hf1 1 0.66745400 0.83372700 0.25000000 1
Hf Hf2 1 0.16627300 0.83372700 0.25000000 1
Hf Hf3 1 0.83372700 0.66745400 0.75000000 1
Hf Hf4 1 0.33254600 0.16627300 0.75000000 1
Hf Hf5 1 0.83372700 0.16627300 0.75000000 1
Sn Sn6 1 0.33333300 0.66666700 0.75000000 1
Sn Sn7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Hf3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27284018
_cell_length_b 6.27284018
_cell_length_c 5.11163000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Sn
_chemical_formula_sum 'Hf6 Sn2'
_cell_volume 174.18810216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.16627300 0.33254600 0.25000000 1.0
Hf Hf1 1 0.66745400 0.83372700 0.25000000 1.0
Hf Hf2 1 0.16627300 0.83372700 0.25000000 1.0
Hf Hf3 1 0.83372700 0.66745400 0.75000000 1.0
Hf Hf4 1 0.33254600 0.16627300 0.75000000 1.0
Hf Hf5 1 0.83372700 0.16627300 0.75000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.8337225000000017,
4.5291709424651545,
-1.5719140085142713
],
[
3.833722500000001,
1.806535808763561,
5.927639680084687e-8
],
[
3.8337225000000017,
4.5291709424651545,
1.5719143057383091
],
[
1.2779075000000004,
0.9032679043817805,
4.708334276764489
],
[
1.277907500000002,
3.6259030380833743,
3.136420208973821
],
[
1.2779075000000004,
0.9032679043817811,
1.564505962511909
],
[
1.2779075000000013,
3.621625897897957,
1.1883347805269636e-7
],
[
3.833722500000001,
1.8108129489489786,
3.1364201494167405
]
] |
[
[
5.11163,
0,
3.1299706589627925e-16
],
[
2.0798465327872987e-15,
5.432438846846935,
-3.1364199117497833
],
[
0,
0,
6.272840180000001
]
] |
[
72,
72,
72,
72,
72,
72,
50,
50
] |
[
1,
1,
1
] | -0.239638
| 0
| 0.013792
| 194
| 194
|
[
"Hf",
"Sn"
] |
mp-1103642
|
mp-1103642
|
Ag(Mo3Se4)2
|
# generated using pymatgen
data_Ag(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81396171
_cell_length_b 6.81396171
_cell_length_c 6.81396169
_cell_angle_alpha 92.01114156
_cell_angle_beta 92.01114156
_cell_angle_gamma 92.01114029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag(Mo3Se4)2
_chemical_formula_sum 'Ag1 Mo6 Se8'
_cell_volume 315.77405071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.76946300 0.58614400 0.44975700 1
Mo Mo2 1 0.44975700 0.76946300 0.58614400 1
Mo Mo3 1 0.58614400 0.44975700 0.76946300 1
Mo Mo4 1 0.23053700 0.41385600 0.55024300 1
Mo Mo5 1 0.55024300 0.23053700 0.41385600 1
Mo Mo6 1 0.41385600 0.55024300 0.23053700 1
Se Se7 1 0.77783000 0.77783000 0.77783000 1
Se Se8 1 0.22217000 0.22217000 0.22217000 1
Se Se9 1 0.26341900 0.61752400 0.87255200 1
Se Se10 1 0.87255200 0.26341900 0.61752400 1
Se Se11 1 0.61752400 0.87255200 0.26341900 1
Se Se12 1 0.73658100 0.38247600 0.12744800 1
Se Se13 1 0.12744800 0.73658100 0.38247600 1
Se Se14 1 0.38247600 0.12744800 0.73658100 1
|
# generated using pymatgen
data_Ag(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80402804
_cell_length_b 9.80402804
_cell_length_c 11.38041161
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag(Mo3Se4)2
_chemical_formula_sum 'Ag3 Mo18 Se24'
_cell_volume 947.32214848
_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 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.16767500 0.15203100 0.60178800 1.0
Mo Mo4 1 0.84796900 0.01564400 0.60178800 1.0
Mo Mo5 1 0.98435600 0.83232500 0.60178800 1.0
Mo Mo6 1 0.83232500 0.84796900 0.39821200 1.0
Mo Mo7 1 0.15203100 0.98435600 0.39821200 1.0
Mo Mo8 1 0.01564400 0.16767500 0.39821200 1.0
Mo Mo9 1 0.83434167 0.48536433 0.93512133 1.0
Mo Mo10 1 0.51463567 0.34897733 0.93512133 1.0
Mo Mo11 1 0.65102267 0.16565833 0.93512133 1.0
Mo Mo12 1 0.49899167 0.18130233 0.73154533 1.0
Mo Mo13 1 0.81869767 0.31768933 0.73154533 1.0
Mo Mo14 1 0.68231067 0.50100833 0.73154533 1.0
Mo Mo15 1 0.50100833 0.81869767 0.26845467 1.0
Mo Mo16 1 0.18130233 0.68231067 0.26845467 1.0
Mo Mo17 1 0.31768933 0.49899167 0.26845467 1.0
Mo Mo18 1 0.16565833 0.51463567 0.06487867 1.0
Mo Mo19 1 0.48536433 0.65102267 0.06487867 1.0
Mo Mo20 1 0.34897733 0.83434167 0.06487867 1.0
Se Se21 1 0.00000000 0.00000000 0.77783000 1.0
Se Se22 1 0.00000000 0.00000000 0.22217000 1.0
Se Se23 1 0.67892067 0.71194633 0.58449833 1.0
Se Se24 1 0.28805367 0.96697433 0.58449833 1.0
Se Se25 1 0.03302567 0.32107933 0.58449833 1.0
Se Se26 1 0.32107933 0.28805367 0.41550167 1.0
Se Se27 1 0.71194633 0.03302567 0.41550167 1.0
Se Se28 1 0.96697433 0.67892067 0.41550167 1.0
Se Se29 1 0.66666667 0.33333333 0.11116333 1.0
Se Se30 1 0.66666667 0.33333333 0.55550333 1.0
Se Se31 1 0.34558733 0.04527967 0.91783167 1.0
Se Se32 1 0.95472033 0.30030767 0.91783167 1.0
Se Se33 1 0.69969233 0.65441267 0.91783167 1.0
Se Se34 1 0.98774600 0.62138700 0.74883500 1.0
Se Se35 1 0.37861300 0.36635900 0.74883500 1.0
Se Se36 1 0.63364100 0.01225400 0.74883500 1.0
Se Se37 1 0.33333333 0.66666667 0.44449667 1.0
Se Se38 1 0.33333333 0.66666667 0.88883667 1.0
Se Se39 1 0.01225400 0.37861300 0.25116500 1.0
Se Se40 1 0.62138700 0.63364100 0.25116500 1.0
Se Se41 1 0.36635900 0.98774600 0.25116500 1.0
Se Se42 1 0.65441267 0.95472033 0.08216833 1.0
Se Se43 1 0.04527967 0.69969233 0.08216833 1.0
Se Se44 1 0.30030767 0.34558733 0.08216833 1.0
|
[
[
0,
0,
0
],
[
2.7611642330677393,
1.5688639991914886,
3.595242284232093
],
[
1.433622678407934,
3.7445461401298825,
2.6332925346172673
],
[
3.6445245261094015,
2.816397277874671,
1.3403271775844101
],
[
3.8009278498638603,
5.2363950229675975,
2.74046331683281
],
[
5.128469404523666,
3.060712882029204,
3.7024130664476353
],
[
2.917567556822198,
3.9888617442844154,
4.995378423480492
],
[
1.457899998064914,
1.5119243969530833,
1.4076037133885886
],
[
5.104192084866686,
5.293334625206002,
4.928101887676314
],
[
2.4221407053911133,
5.012624495800962,
0.6008278774093978
],
[
4.984377764944545,
0.8673166518561313,
2.399563246211189
],
[
0.7731621214989961,
2.602848249759319,
4.897097586634819
],
[
4.139951377540487,
1.792634526358124,
5.734877723655504
],
[
1.577714317987054,
5.937942370302955,
3.936142354853714
],
[
5.788929961432604,
4.202410772399768,
1.4386080144300821
]
] |
[
[
6.8097644572844995,
0,
-0.2391280444675486
],
[
-0.24767237435289963,
6.8052590221590865,
-0.2391280444675486
],
[
0,
0,
6.81396169
]
] |
[
47,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.714149
| 0
| 0.076029
| 148
| 148
|
[
"Ag",
"Mo",
"Se"
] |
mp-14432
|
mp-14432
|
GaTe4(MoSe)4
|
# generated using pymatgen
data_GaTe4(MoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62144013
_cell_length_b 7.62144013
_cell_length_c 7.62144013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTe4(MoSe)4
_chemical_formula_sum 'Ga1 Te4 Mo4 Se4'
_cell_volume 313.03732934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.13840500 0.13840500 0.13840500 1
Te Te2 1 0.13840500 0.58478600 0.13840500 1
Te Te3 1 0.13840500 0.13840500 0.58478600 1
Te Te4 1 0.58478600 0.13840500 0.13840500 1
Mo Mo5 1 0.40437400 0.40437400 0.78687900 1
Mo Mo6 1 0.40437400 0.40437400 0.40437400 1
Mo Mo7 1 0.78687900 0.40437400 0.40437400 1
Mo Mo8 1 0.40437400 0.78687900 0.40437400 1
Se Se9 1 0.63088100 0.63088100 0.10735600 1
Se Se10 1 0.63088100 0.63088100 0.63088100 1
Se Se11 1 0.10735600 0.63088100 0.63088100 1
Se Se12 1 0.63088100 0.10735600 0.63088100 1
|
# generated using pymatgen
data_GaTe4(MoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77834400
_cell_length_b 10.77834400
_cell_length_c 10.77834400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTe4(MoSe)4
_chemical_formula_sum 'Ga4 Te16 Mo16 Se16'
_cell_volume 1252.14931619
_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.63840500 0.36159500 0.13840500 1.0
Te Te5 1 0.86159500 0.36159500 0.36159500 1.0
Te Te6 1 0.63840500 0.13840500 0.36159500 1.0
Te Te7 1 0.86159500 0.13840500 0.13840500 1.0
Te Te8 1 0.63840500 0.86159500 0.63840500 1.0
Te Te9 1 0.86159500 0.86159500 0.86159500 1.0
Te Te10 1 0.63840500 0.63840500 0.86159500 1.0
Te Te11 1 0.86159500 0.63840500 0.63840500 1.0
Te Te12 1 0.13840500 0.36159500 0.63840500 1.0
Te Te13 1 0.36159500 0.36159500 0.86159500 1.0
Te Te14 1 0.13840500 0.13840500 0.86159500 1.0
Te Te15 1 0.36159500 0.13840500 0.63840500 1.0
Te Te16 1 0.13840500 0.86159500 0.13840500 1.0
Te Te17 1 0.36159500 0.86159500 0.36159500 1.0
Te Te18 1 0.13840500 0.63840500 0.36159500 1.0
Te Te19 1 0.36159500 0.63840500 0.13840500 1.0
Mo Mo20 1 0.90437367 0.90437367 0.59562633 1.0
Mo Mo21 1 0.90437367 0.09562633 0.40437367 1.0
Mo Mo22 1 0.59562633 0.90437367 0.90437367 1.0
Mo Mo23 1 0.59562633 0.09562633 0.09562633 1.0
Mo Mo24 1 0.90437367 0.40437367 0.09562633 1.0
Mo Mo25 1 0.90437367 0.59562633 0.90437367 1.0
Mo Mo26 1 0.59562633 0.40437367 0.40437367 1.0
Mo Mo27 1 0.59562633 0.59562633 0.59562633 1.0
Mo Mo28 1 0.40437367 0.90437367 0.09562633 1.0
Mo Mo29 1 0.40437367 0.09562633 0.90437367 1.0
Mo Mo30 1 0.09562633 0.90437367 0.40437367 1.0
Mo Mo31 1 0.09562633 0.09562633 0.59562633 1.0
Mo Mo32 1 0.40437367 0.40437367 0.59562633 1.0
Mo Mo33 1 0.40437367 0.59562633 0.40437367 1.0
Mo Mo34 1 0.09562633 0.40437367 0.90437367 1.0
Mo Mo35 1 0.09562633 0.59562633 0.09562633 1.0
Se Se36 1 0.63088133 0.13088133 0.86911867 1.0
Se Se37 1 0.63088133 0.86911867 0.13088133 1.0
Se Se38 1 0.86911867 0.13088133 0.63088133 1.0
Se Se39 1 0.86911867 0.86911867 0.36911867 1.0
Se Se40 1 0.63088133 0.63088133 0.36911867 1.0
Se Se41 1 0.63088133 0.36911867 0.63088133 1.0
Se Se42 1 0.86911867 0.63088133 0.13088133 1.0
Se Se43 1 0.86911867 0.36911867 0.86911867 1.0
Se Se44 1 0.13088133 0.13088133 0.36911867 1.0
Se Se45 1 0.13088133 0.86911867 0.63088133 1.0
Se Se46 1 0.36911867 0.13088133 0.13088133 1.0
Se Se47 1 0.36911867 0.86911867 0.86911867 1.0
Se Se48 1 0.13088133 0.63088133 0.86911867 1.0
Se Se49 1 0.13088133 0.36911867 0.13088133 1.0
Se Se50 1 0.36911867 0.63088133 0.63088133 1.0
Se Se51 1 0.36911867 0.36911867 0.36911867 1.0
|
[
[
0,
0,
0
],
[
4.63618140685014,
5.361602128079298,
11.432160194999998
],
[
7.582457045938957,
5.361602128079298,
13.133193228334763
],
[
6.600365166242685,
2.5838268165533886,
11.432160194999998
],
[
7.582457045938957,
5.361602128079298,
9.731127161665231
],
[
4.4002449109086275,
1.3262263675374009,
7.621440129999999
],
[
2.717130914375518,
3.706509008454505,
7.621440129999998
],
[
5.24180190917518,
3.7065090084545047,
6.163820651537174
],
[
5.24180190917518,
3.7065090084545047,
9.079059608462824
],
[
4.400236110427604,
5.554816323234485,
7.621440129999998
],
[
6.703872023775132,
2.296983171808681,
7.621440129999998
],
[
3.2484181537538435,
2.296983171808682,
9.616447352029123
],
[
3.248418153753844,
2.2969831718086824,
5.626432907970873
]
] |
[
[
6.600360766002175,
0,
3.810720064999999
],
[
2.2001202553340566,
6.222879807890364,
3.8107200649999986
],
[
0,
0,
7.62144013
]
] |
[
31,
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.729943
| 0
| 0.011666
| 216
| 216
|
[
"Ga",
"Mo",
"Se",
"Te"
] |
mp-865460
|
mp-865460
|
CaCeAg2
|
# generated using pymatgen
data_CaCeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29261365
_cell_length_b 5.29261365
_cell_length_c 5.29261365
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeAg2
_chemical_formula_sum 'Ca1 Ce1 Ag2'
_cell_volume 104.83241220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaCeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48488600
_cell_length_b 7.48488600
_cell_length_c 7.48488600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeAg2
_chemical_formula_sum 'Ca4 Ce4 Ag8'
_cell_volume 419.32964950
_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 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0556919155441875,
2.1607004746982064,
5.292613649999998
],
[
0,
0,
0
],
[
1.5278459577720935,
1.0803502373491025,
2.646306824999999
],
[
4.583537873316282,
3.2410507120473104,
7.938920474999998
]
] |
[
[
4.583537873316282,
0,
2.6463068249999995
],
[
1.5278459577720933,
4.321400949396414,
2.6463068249999995
],
[
0,
0,
5.292613649999999
]
] |
[
20,
58,
47,
47
] |
[
1,
1,
1
] | -0.200646
| 0
| 0.037339
| 225
| 225
|
[
"Ca",
"Ce",
"Ag"
] |
mp-1106223
|
mp-1106223
|
NdGe2Pt
|
# generated using pymatgen
data_NdGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68422301
_cell_length_b 9.68422301
_cell_length_c 9.68422301
_cell_angle_alpha 153.46600581
_cell_angle_beta 125.41244435
_cell_angle_gamma 61.69743207
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGe2Pt
_chemical_formula_sum 'Nd4 Ge8 Pt4'
_cell_volume 328.21514076
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.76169000 0.00000000 0.76169000 1
Nd Nd1 1 0.23831000 0.00000000 0.23831000 1
Nd Nd2 1 0.20426700 0.20426700 0.00000000 1
Nd Nd3 1 0.79573300 0.79573300 0.00000000 1
Ge Ge4 1 0.42508800 0.42508800 0.00000000 1
Ge Ge5 1 0.57491200 0.57491200 0.00000000 1
Ge Ge6 1 0.92519800 0.42519800 0.50000000 1
Ge Ge7 1 0.07480200 0.57480200 0.50000000 1
Ge Ge8 1 0.85025900 0.19834300 0.65191600 1
Ge Ge9 1 0.14974100 0.80165700 0.34808400 1
Ge Ge10 1 0.54642700 0.19834300 0.34808400 1
Ge Ge11 1 0.45357300 0.80165700 0.65191600 1
Pt Pt12 1 0.10313000 0.35102200 0.75210900 1
Pt Pt13 1 0.89687000 0.64897800 0.24789100 1
Pt Pt14 1 0.59891300 0.35102200 0.24789100 1
Pt Pt15 1 0.40108700 0.64897800 0.75210900 1
|
# generated using pymatgen
data_NdGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44484800
_cell_length_b 8.88146000
_cell_length_c 16.62828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGe2Pt
_chemical_formula_sum 'Nd8 Ge16 Pt8'
_cell_volume 656.43028147
_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
Nd Nd0 1 0.00000000 0.76169000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.23831000 0.00000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.29573300 1.0
Nd Nd3 1 0.00000000 0.00000000 0.20426700 1.0
Nd Nd4 1 0.50000000 0.26169000 0.50000000 1.0
Nd Nd5 1 0.50000000 0.73831000 0.50000000 1.0
Nd Nd6 1 0.00000000 0.00000000 0.79573300 1.0
Nd Nd7 1 0.50000000 0.50000000 0.70426700 1.0
Ge Ge8 1 0.50000000 0.50000000 0.07491200 1.0
Ge Ge9 1 0.00000000 0.00000000 0.42508800 1.0
Ge Ge10 1 0.50000000 0.00000000 0.07480200 1.0
Ge Ge11 1 0.00000000 0.50000000 0.42519800 1.0
Ge Ge12 1 0.50000000 0.15191600 0.30165700 1.0
Ge Ge13 1 0.00000000 0.34808400 0.19834300 1.0
Ge Ge14 1 0.50000000 0.84808400 0.30165700 1.0
Ge Ge15 1 0.00000000 0.65191600 0.19834300 1.0
Ge Ge16 1 0.00000000 0.00000000 0.57491200 1.0
Ge Ge17 1 0.50000000 0.50000000 0.92508800 1.0
Ge Ge18 1 0.00000000 0.50000000 0.57480200 1.0
Ge Ge19 1 0.50000000 0.00000000 0.92519800 1.0
Ge Ge20 1 0.00000000 0.65191600 0.80165700 1.0
Ge Ge21 1 0.50000000 0.84808400 0.69834300 1.0
Ge Ge22 1 0.00000000 0.34808400 0.80165700 1.0
Ge Ge23 1 0.50000000 0.15191600 0.69834300 1.0
Pt Pt24 1 0.50000000 0.25210850 0.14897850 1.0
Pt Pt25 1 0.00000000 0.24789150 0.35102150 1.0
Pt Pt26 1 0.50000000 0.74789150 0.14897850 1.0
Pt Pt27 1 0.00000000 0.75210850 0.35102150 1.0
Pt Pt28 1 0.00000000 0.75210850 0.64897850 1.0
Pt Pt29 1 0.50000000 0.74789150 0.85102150 1.0
Pt Pt30 1 0.00000000 0.24789150 0.64897850 1.0
Pt Pt31 1 0.50000000 0.25210850 0.85102150 1.0
|
[
[
4.097383239293317,
1.8669274935442854,
7.693632461174639
],
[
3.5948075467885476,
5.967101685022648,
5.562104305529108
],
[
2.6784136826531477,
6.233795540348603,
1.675487117385452
],
[
0.6875566650051093,
1.600233638218331,
2.9160709793242763
],
[
1.9351367445129033,
4.503877383108272,
-1.4769051423792972
],
[
1.4308336031453532,
3.3301517954586615,
6.068463239089025
],
[
2.4148915331573377,
0.5860010506151642,
0.5578348083411113
],
[
0.9510788145009199,
7.248028127951771,
4.03372328836862
],
[
3.3243560891640596,
1.1730753632277906,
4.415063358314801
],
[
0.04161425849419718,
6.660953815339143,
0.17649473839492907
],
[
3.032601383586642,
3.5533041166101405,
3.17767090429269
],
[
0.3333689640716151,
4.280725061956795,
1.4138871924170409
],
[
1.946406715002995,
7.026105749381326,
-1.4291165339036513
],
[
1.4195636326552632,
0.8079234291856084,
6.020674630613381
],
[
2.4224780595324735,
3.1421272611438757,
0.5900108476022822
],
[
0.9434922881257833,
4.691901917423058,
4.001547249107446
]
] |
[
[
4.326220438423608,
0,
-1.0200443400059827
],
[
-0.9602500907653507,
7.834029178566935,
-4.072620573284288
],
[
0,
0,
9.68422301
]
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.898994
| 0
| 0
| 71
| 71
|
[
"Ge",
"Nd",
"Pt"
] |
mp-1948
|
mp-1948
|
LaAg
|
# generated using pymatgen
data_LaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84284700
_cell_length_b 3.84284700
_cell_length_c 3.84284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg
_chemical_formula_sum 'La1 Ag1'
_cell_volume 56.74913957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84284700
_cell_length_b 3.84284700
_cell_length_c 3.84284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAg
_chemical_formula_sum 'La1 Ag1'
_cell_volume 56.74913957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9214234999999997,
1.9214235,
1.9214235000000002
]
] |
[
[
3.842847,
0,
2.3530651390815045e-16
],
[
-2.3530651390815045e-16,
3.842847,
2.3530651390815045e-16
],
[
0,
0,
3.842847
]
] |
[
57,
47
] |
[
1,
1,
1
] | -0.254156
| 0
| 0
| 221
| 221
|
[
"La",
"Ag"
] |
mp-30764
|
mp-30764
|
LiPt2
|
# generated using pymatgen
data_LiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26935549
_cell_length_b 5.26935549
_cell_length_c 5.26935549
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt2
_chemical_formula_sum 'Li2 Pt4'
_cell_volume 103.45643246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Pt Pt2 1 0.12500000 0.12500000 0.12500000 1
Pt Pt3 1 0.62500000 0.12500000 0.12500000 1
Pt Pt4 1 0.12500000 0.62500000 0.12500000 1
Pt Pt5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_LiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45199400
_cell_length_b 7.45199400
_cell_length_c 7.45199400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt2
_chemical_formula_sum 'Li8 Pt16'
_cell_volume 413.82572965
_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
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.75000000 0.75000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.75000000 1.0
Li Li6 1 0.00000000 0.00000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt8 1 0.12500000 0.12500000 0.62500000 1.0
Pt Pt9 1 0.37500000 0.12500000 0.87500000 1.0
Pt Pt10 1 0.37500000 0.37500000 0.62500000 1.0
Pt Pt11 1 0.12500000 0.37500000 0.87500000 1.0
Pt Pt12 1 0.12500000 0.62500000 0.12500000 1.0
Pt Pt13 1 0.37500000 0.62500000 0.37500000 1.0
Pt Pt14 1 0.37500000 0.87500000 0.12500000 1.0
Pt Pt15 1 0.12500000 0.87500000 0.37500000 1.0
Pt Pt16 1 0.62500000 0.12500000 0.12500000 1.0
Pt Pt17 1 0.87500000 0.12500000 0.37500000 1.0
Pt Pt18 1 0.87500000 0.37500000 0.12500000 1.0
Pt Pt19 1 0.62500000 0.37500000 0.37500000 1.0
Pt Pt20 1 0.62500000 0.62500000 0.62500000 1.0
Pt Pt21 1 0.87500000 0.62500000 0.87500000 1.0
Pt Pt22 1 0.87500000 0.87500000 0.62500000 1.0
Pt Pt23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
3.042263810607334,
2.1512053706388703,
5.269355489999999
],
[
1.5211319053036676,
1.0756026853194347,
2.6346777449999994
],
[
3.042263810607332,
3.7646093986180245,
7.904033234999998
],
[
5.323961668562832,
3.764609398618024,
6.586694362499998
],
[
5.323961668562831,
3.7646093986180236,
9.221372107499997
],
[
4.563395715911,
1.6134040279791528,
7.904033234999998
]
] |
[
[
4.563395715910999,
0,
2.6346777449999994
],
[
1.5211319053036652,
4.302410741277742,
2.634677744999999
],
[
0,
0,
5.269355489999999
]
] |
[
3,
3,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.430339
| 0
| 0.049583
| 227
| 227
|
[
"Li",
"Pt"
] |
mp-11980
|
mp-11980
|
CsNbF6
|
# generated using pymatgen
data_CsNbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45525690
_cell_length_b 5.45525690
_cell_length_c 5.45525623
_cell_angle_alpha 96.11115910
_cell_angle_beta 96.11115910
_cell_angle_gamma 96.11116000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbF6
_chemical_formula_sum 'Cs1 Nb1 F6'
_cell_volume 159.36431719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.30152500 0.20924100 0.58112300 1
F F3 1 0.20924100 0.58112300 0.30152500 1
F F4 1 0.41887700 0.69847500 0.79075900 1
F F5 1 0.79075900 0.41887700 0.69847500 1
F F6 1 0.69847500 0.79075900 0.41887700 1
F F7 1 0.58112300 0.30152500 0.20924100 1
|
# generated using pymatgen
data_CsNbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11516972
_cell_length_b 8.11516972
_cell_length_c 8.38274982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbF6
_chemical_formula_sum 'Cs3 Nb3 F18'
_cell_volume 478.09296213
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb4 1 0.66666667 0.33333333 0.83333333 1.0
Nb Nb5 1 0.33333333 0.66666667 0.16666667 1.0
F F6 1 0.93756200 0.78284000 0.36396300 1.0
F F7 1 0.84527800 0.06243800 0.36396300 1.0
F F8 1 0.78284000 0.84527800 0.63603700 1.0
F F9 1 0.15472200 0.93756200 0.63603700 1.0
F F10 1 0.06243800 0.21716000 0.63603700 1.0
F F11 1 0.21716000 0.15472200 0.36396300 1.0
F F12 1 0.60422867 0.11617333 0.69729633 1.0
F F13 1 0.51194467 0.39577133 0.69729633 1.0
F F14 1 0.44950667 0.17861133 0.96937033 1.0
F F15 1 0.82138867 0.27089533 0.96937033 1.0
F F16 1 0.72910467 0.55049333 0.96937033 1.0
F F17 1 0.88382667 0.48805533 0.69729633 1.0
F F18 1 0.27089533 0.44950667 0.03062967 1.0
F F19 1 0.17861133 0.72910467 0.03062967 1.0
F F20 1 0.11617333 0.51194467 0.30270367 1.0
F F21 1 0.48805533 0.60422867 0.30270367 1.0
F F22 1 0.39577133 0.88382667 0.30270367 1.0
F F23 1 0.55049333 0.82138867 0.03062967 1.0
|
[
[
0,
0,
0
],
[
2.389001644390381,
2.6928103285081324,
2.146873851057981
],
[
3.8378878808288883,
3.761721388409436,
1.4202023683462814
],
[
1.7610659610744805,
4.258728005121524,
3.107858830431481
],
[
1.259996497325383,
3.1297080330672626,
0.6288616792615347
],
[
3.0169373277062816,
1.1268926518947404,
1.1858888716844795
],
[
0.9401154079518738,
1.6238992686068294,
2.873545333769681
],
[
3.5180067914553788,
2.255912623949002,
3.664886022854427
]
] |
[
[
5.424255924079429,
0,
-0.5807542639420191
],
[
-0.6462526352986667,
5.385620657016265,
-0.5807542639420191
],
[
0,
0,
5.45525623
]
] |
[
55,
41,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.432601
| 5.2111
| 0
| 148
| 148
|
[
"Cs",
"F",
"Nb"
] |
mp-18852
|
mp-18852
|
Na2MoO4
|
# generated using pymatgen
data_Na2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53693773
_cell_length_b 6.53693773
_cell_length_c 6.53693773
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MoO4
_chemical_formula_sum 'Na4 Mo2 O8'
_cell_volume 197.51862191
_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 0.62500000 0.62500000 0.62500000 1
Na Na1 1 0.12500000 0.62500000 0.62500000 1
Na Na2 1 0.62500000 0.62500000 0.12500000 1
Na Na3 1 0.62500000 0.12500000 0.62500000 1
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1
Mo Mo5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.36271400 0.36271400 0.36271400 1
O O7 1 0.33814300 0.88728600 0.88728600 1
O O8 1 0.88728600 0.88728600 0.33814300 1
O O9 1 0.88728600 0.33814300 0.88728600 1
O O10 1 0.36271400 0.36271400 0.91185700 1
O O11 1 0.36271400 0.91185700 0.36271400 1
O O12 1 0.88728600 0.88728600 0.88728600 1
O O13 1 0.91185700 0.36271400 0.36271400 1
|
# generated using pymatgen
data_Na2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24462599
_cell_length_b 9.24462599
_cell_length_c 9.24462599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MoO4
_chemical_formula_sum 'Na16 Mo8 O32'
_cell_volume 790.07448614
_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
Na Na0 1 0.12500000 0.12500000 0.12500000 1.0
Na Na1 1 0.37500000 0.62500000 0.87500000 1.0
Na Na2 1 0.12500000 0.87500000 0.87500000 1.0
Na Na3 1 0.37500000 0.37500000 0.12500000 1.0
Na Na4 1 0.12500000 0.62500000 0.62500000 1.0
Na Na5 1 0.37500000 0.12500000 0.37500000 1.0
Na Na6 1 0.12500000 0.37500000 0.37500000 1.0
Na Na7 1 0.37500000 0.87500000 0.62500000 1.0
Na Na8 1 0.62500000 0.12500000 0.62500000 1.0
Na Na9 1 0.87500000 0.62500000 0.37500000 1.0
Na Na10 1 0.62500000 0.87500000 0.37500000 1.0
Na Na11 1 0.87500000 0.37500000 0.62500000 1.0
Na Na12 1 0.62500000 0.62500000 0.12500000 1.0
Na Na13 1 0.87500000 0.12500000 0.87500000 1.0
Na Na14 1 0.62500000 0.37500000 0.87500000 1.0
Na Na15 1 0.87500000 0.87500000 0.12500000 1.0
Mo Mo16 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo17 1 0.25000000 0.25000000 0.75000000 1.0
Mo Mo18 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo19 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo20 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo21 1 0.75000000 0.25000000 0.25000000 1.0
Mo Mo22 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo23 1 0.75000000 0.75000000 0.75000000 1.0
O O24 1 0.36271400 0.36271400 0.86271400 1.0
O O25 1 0.11271400 0.38728600 0.11271400 1.0
O O26 1 0.38728600 0.11271400 0.11271400 1.0
O O27 1 0.11271400 0.11271400 0.38728600 1.0
O O28 1 0.36271400 0.63728600 0.13728600 1.0
O O29 1 0.13728600 0.13728600 0.86271400 1.0
O O30 1 0.38728600 0.38728600 0.38728600 1.0
O O31 1 0.13728600 0.86271400 0.13728600 1.0
O O32 1 0.36271400 0.86271400 0.36271400 1.0
O O33 1 0.11271400 0.88728600 0.61271400 1.0
O O34 1 0.38728600 0.61271400 0.61271400 1.0
O O35 1 0.11271400 0.61271400 0.88728600 1.0
O O36 1 0.36271400 0.13728600 0.63728600 1.0
O O37 1 0.13728600 0.63728600 0.36271400 1.0
O O38 1 0.38728600 0.88728600 0.88728600 1.0
O O39 1 0.13728600 0.36271400 0.63728600 1.0
O O40 1 0.86271400 0.36271400 0.36271400 1.0
O O41 1 0.61271400 0.38728600 0.61271400 1.0
O O42 1 0.88728600 0.11271400 0.61271400 1.0
O O43 1 0.61271400 0.11271400 0.88728600 1.0
O O44 1 0.86271400 0.63728600 0.63728600 1.0
O O45 1 0.63728600 0.13728600 0.36271400 1.0
O O46 1 0.88728600 0.38728600 0.88728600 1.0
O O47 1 0.63728600 0.86271400 0.63728600 1.0
O O48 1 0.86271400 0.86271400 0.86271400 1.0
O O49 1 0.61271400 0.88728600 0.11271400 1.0
O O50 1 0.88728600 0.61271400 0.11271400 1.0
O O51 1 0.61271400 0.61271400 0.38728600 1.0
O O52 1 0.86271400 0.13728600 0.13728600 1.0
O O53 1 0.63728600 0.63728600 0.86271400 1.0
O O54 1 0.88728600 0.88728600 0.38728600 1.0
O O55 1 0.63728600 0.36271400 0.13728600 1.0
|
[
[
5.661154137136983,
2.00152023985592,
6.536937730000002
],
[
2.8305770685684917,
2.0015202398559198,
8.171172162500001
],
[
3.7741027580913222,
4.670213892997145,
6.536937730000002
],
[
2.8305770685684917,
2.0015202398559198,
4.9027032975000004
],
[
0,
0,
0
],
[
5.661154137136983,
4.003040479711838,
9.805406595000001
],
[
1.7015768731020209,
3.4014422068715184,
6.536937730000001
],
[
0.8507940977051465,
0.6015982728403219,
5.063325662932696
],
[
1.8870551531484199,
3.5325871503741846,
3.2684688650000018
],
[
0.8507940977051482,
0.6015982728403201,
1.4736120670673052
],
[
3.7740989839885635,
0.4704533293376545,
6.53693773
],
[
4.810360039431836,
3.401442206871518,
8.331794527932695
],
[
3.9595772640349627,
0.6015982728403212,
3.2684688650000013
],
[
4.810360039431836,
3.401442206871518,
4.742080932067305
]
] |
[
[
5.661154137136983,
0,
3.2684688649999996
],
[
1.8870513790456607,
5.337387306282451,
3.268468865000001
],
[
0,
0,
6.53693773
]
] |
[
11,
11,
11,
11,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.155192
| 4.4044
| 0
| 227
| 227
|
[
"Na",
"Mo",
"O"
] |
mp-1215738
|
mp-1215738
|
ZnNi4O5
|
# generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25158516
_cell_length_b 5.20860538
_cell_length_c 5.20811924
_cell_angle_alpha 80.44890065
_cell_angle_beta 65.90795628
_cell_angle_gamma 65.91282256
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn1 Ni4 O5'
_cell_volume 96.11857750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.99999900 0.00000000 0.00000100 1
Ni Ni1 1 0.60047100 0.59951100 0.19963300 1
Ni Ni2 1 0.80045200 0.79984000 0.59929400 1
Ni Ni3 1 0.19954700 0.20016000 0.40070500 1
Ni Ni4 1 0.39952900 0.40048700 0.80036400 1
O O5 1 0.50000200 0.99999500 0.00000100 1
O O6 1 0.89820100 0.40516000 0.79839700 1
O O7 1 0.10179600 0.59484400 0.20160300 1
O O8 1 0.30331300 0.79833200 0.59504100 1
O O9 1 0.69669000 0.20167100 0.40496000 1
|
# generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72424086
_cell_length_b 6.72424086
_cell_length_c 4.25158516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn2 Ni8 O10'
_cell_volume 192.23718812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.60042850 0.19993950 0.00000000 1.0
Ni Ni3 1 0.30006050 0.10042850 0.50000000 1.0
Ni Ni4 1 0.69993950 0.89957150 0.50000000 1.0
Ni Ni5 1 0.39957150 0.80006050 0.00000000 1.0
Ni Ni6 1 0.10042850 0.69993950 0.50000000 1.0
Ni Ni7 1 0.80006050 0.60042850 0.00000000 1.0
Ni Ni8 1 0.19993950 0.39957150 0.00000000 1.0
Ni Ni9 1 0.89957150 0.30006050 0.50000000 1.0
O O10 1 0.50000000 0.50000000 0.00000000 1.0
O O11 1 0.39822200 0.80338200 0.50000000 1.0
O O12 1 0.60177800 0.19661800 0.50000000 1.0
O O13 1 0.30338200 0.10177800 0.00000000 1.0
O O14 1 0.69661800 0.89822200 0.00000000 1.0
O O15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.89822200 0.30338200 0.00000000 1.0
O O17 1 0.10177800 0.69661800 0.00000000 1.0
O O18 1 0.80338200 0.60177800 0.50000000 1.0
O O19 1 0.19661800 0.39822200 0.50000000 1.0
|
[
[
1.9389598655164992,
4.754438209366343,
0.8710138225592791
],
[
4.657389238565759,
3.805299251615164,
5.208074601987564
],
[
2.328520024342072,
1.9051338222561718,
5.208704257287346
],
[
3.491816621851279,
2.8493138959960986,
2.606096349086206
],
[
1.1629474041705357,
0.949157975523035,
2.6067155940214835
],
[
3.8796618424157816,
4.754438209366343,
6.94718993115735
],
[
3.0946625255043614,
0.9585099648328477,
3.4946428305196213
],
[
2.7256683003465207,
3.7959329989764594,
4.320176004077626
],
[
4.272053879767409,
1.9253544681812529,
6.069730297021697
],
[
1.5483021767863263,
2.82908374118509,
1.7450946042374011
]
] |
[
[
3.8813806655145733,
0,
1.7351831321511502
],
[
1.9389618044783037,
4.754442963809307,
0.8710146935739727
],
[
0,
0,
5.20860538
]
] |
[
30,
28,
28,
28,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.283761
| 0
| 0.048886
| 87
| 87
|
[
"Ni",
"O",
"Zn"
] |
mp-1025365
|
mp-1025365
|
Sc(VGa2)2
|
# generated using pymatgen
data_Sc(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28612573
_cell_length_b 5.28612573
_cell_length_c 5.28612573
_cell_angle_alpha 104.02228011
_cell_angle_beta 104.02228011
_cell_angle_gamma 121.02430392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGa2)2
_chemical_formula_sum 'Sc1 V2 Ga4'
_cell_volume 110.18340614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.25000000 0.75000000 0.50000000 1
V V2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.29996400 0.29996400 0.59992900 1
Ga Ga4 1 0.70003600 0.70003600 0.40007100 1
Ga Ga5 1 0.70003600 0.29996400 0.00000000 1
Ga Ga6 1 0.29996400 0.70003600 0.00000000 1
|
# generated using pymatgen
data_Sc(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50730800
_cell_length_b 6.50730800
_cell_length_c 5.20407400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGa2)2
_chemical_formula_sum 'Sc2 V4 Ga8'
_cell_volume 220.36681202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.75000000 1.0
V V3 1 0.50000000 0.00000000 0.25000000 1.0
V V4 1 0.00000000 0.50000000 0.25000000 1.0
V V5 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga6 1 0.29996450 0.29996450 0.00000000 1.0
Ga Ga7 1 0.20003550 0.20003550 0.50000000 1.0
Ga Ga8 1 0.29996450 0.70003550 0.00000000 1.0
Ga Ga9 1 0.20003550 0.79996450 0.50000000 1.0
Ga Ga10 1 0.79996450 0.79996450 0.50000000 1.0
Ga Ga11 1 0.70003550 0.70003550 0.00000000 1.0
Ga Ga12 1 0.79996450 0.20003550 0.50000000 1.0
Ga Ga13 1 0.70003550 0.29996450 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.264969425750981,
2.300680805970347,
3.923886834872362
],
[
4.529938851955823,
2.300680805970347,
5.204710805001379
],
[
4.529936586895689,
2.760490270489969,
7.8477723891261135
],
[
2.2649716908111146,
1.8408713414507258,
6.566950980747626
],
[
1.3588185779242181,
9.172024324466758e-17,
2.88323305580412
],
[
3.1711202744854647,
2.1943368339973967e-16,
4.964540614453912
]
] |
[
[
4.529938852409683,
0,
2.5616479402580334
],
[
2.264969425297121,
4.601361611940694,
1.2808239696157082
],
[
0,
0,
5.286125729999999
]
] |
[
21,
23,
23,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.410426
| 0
| 0
| 139
| 139
|
[
"Sc",
"V",
"Ga"
] |
mp-3834
|
mp-3834
|
BaZrO3
|
# generated using pymatgen
data_BaZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25568900
_cell_length_b 4.25568900
_cell_length_c 4.25568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrO3
_chemical_formula_sum 'Ba1 Zr1 O3'
_cell_volume 77.07431052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25568900
_cell_length_b 4.25568900
_cell_length_c 4.25568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrO3
_chemical_formula_sum 'Ba1 Zr1 O3'
_cell_volume 77.07431052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1278445,
2.1278445,
2.1278445000000006
],
[
2.1278445,
0,
2.1278445
],
[
2.1278445,
2.1278445,
2.6058579560083e-16
],
[
-1.30292897800415e-16,
2.1278445,
2.1278445
]
] |
[
[
4.255689,
0,
2.6058579560083e-16
],
[
-2.6058579560083e-16,
4.255689,
2.6058579560083e-16
],
[
0,
0,
4.255689
]
] |
[
56,
40,
8,
8,
8
] |
[
1,
1,
1
] | -3.639167
| 3.4102
| 0
| 221
| 221
|
[
"Ba",
"Zr",
"O"
] |
mp-571453
|
mp-571453
|
K2SnCl6
|
# generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22883300
_cell_length_b 7.23817600
_cell_length_c 12.54074838
_cell_angle_alpha 55.19808184
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnCl6
_chemical_formula_sum 'K4 Sn2 Cl12'
_cell_volume 538.80641586
_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 0.52742800 0.73839200 0.25501900 1
K K1 1 0.47257200 0.26160800 0.74498100 1
K K2 1 0.97257200 0.73839200 0.75501900 1
K K3 1 0.02742800 0.26160800 0.24498100 1
Sn Sn4 1 0.50000000 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.26988700 0.77395900 0.01842800 1
Cl Cl7 1 0.79062000 0.70929300 0.02247100 1
Cl Cl8 1 0.23011300 0.77395900 0.51842800 1
Cl Cl9 1 0.76988700 0.22604100 0.48157200 1
Cl Cl10 1 0.70938000 0.70929300 0.52247100 1
Cl Cl11 1 0.29062000 0.29070700 0.47752900 1
Cl Cl12 1 0.99871400 0.80507200 0.23809400 1
Cl Cl13 1 0.20938000 0.29070700 0.97752900 1
Cl Cl14 1 0.00128600 0.19492800 0.76190600 1
Cl Cl15 1 0.73011300 0.22604100 0.98157200 1
Cl Cl16 1 0.49871400 0.19492800 0.26190600 1
Cl Cl17 1 0.50128600 0.80507200 0.73809400 1
|
# generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23817600
_cell_length_b 7.22883300
_cell_length_c 12.54074838
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80191816
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnCl6
_chemical_formula_sum 'K4 Sn2 Cl12'
_cell_volume 538.80641581
_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 0.73839200 0.47257200 0.74498100 1.0
K K1 1 0.26160800 0.52742800 0.25501900 1.0
K K2 1 0.73839200 0.02742800 0.24498100 1.0
K K3 1 0.26160800 0.97257200 0.75501900 1.0
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.77395900 0.73011300 0.98157200 1.0
Cl Cl7 1 0.70929300 0.20938000 0.97752900 1.0
Cl Cl8 1 0.77395900 0.76988700 0.48157200 1.0
Cl Cl9 1 0.22604100 0.23011300 0.51842800 1.0
Cl Cl10 1 0.70929300 0.29062000 0.47752900 1.0
Cl Cl11 1 0.29070700 0.70938000 0.52247100 1.0
Cl Cl12 1 0.80507200 0.00128600 0.76190600 1.0
Cl Cl13 1 0.29070700 0.79062000 0.02247100 1.0
Cl Cl14 1 0.19492800 0.99871400 0.23809400 1.0
Cl Cl15 1 0.22604100 0.26988700 0.01842800 1.0
Cl Cl16 1 0.19492800 0.50128600 0.73809400 1.0
Cl Cl17 1 0.80507200 0.49871400 0.26190600 1.0
|
[
[
3.4161440684760005,
0.047690878809289045,
2.6265341749669284
],
[
3.8126889315239993,
7.190263106513243,
7.728059075625822
],
[
0.19827243152399904,
3.6666678714705565,
7.8038308002633014
],
[
7.030560568476,
3.571286113851976,
2.5507624503294473
],
[
3.6144165,
3.6189769926612665,
5.177296625296375
],
[
0,
0,
0
],
[
5.277864948129,
1.5026933407547673,
0.20153960442093372
],
[
1.5135730535399998,
1.9414798252069752,
0.24661082359441186
],
[
5.5653845518709995,
5.121670333416034,
5.378836229717309
],
[
1.6634484481289997,
2.1162836519065,
4.975757020875441
],
[
2.1008434464599994,
5.560456817868241,
5.423907448890787
],
[
5.12798955354,
1.6774971674542913,
4.930685801701963
],
[
0.009296279237998842,
6.9255204635921,
2.5061128927068324
],
[
5.71525994646,
5.296474160115559,
10.107982426998339
],
[
7.219536720762,
0.31243352173043193,
7.848480357885918
],
[
1.9509680518709986,
5.735260644567766,
10.153053646171816
],
[
3.6237127792379997,
3.931410514391698,
2.7278751193221615
],
[
3.6051202207619997,
3.306543470930834,
7.626718131270589
]
] |
[
[
7.228833,
0,
4.4263835975103794e-16
],
[
-4.431968590250534e-16,
7.237953985322533,
0.056691386732618455
],
[
0,
0,
10.297901863860131
]
] |
[
19,
19,
19,
19,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.864369
| 2.8597
| 0
| 14
| 14
|
[
"Cl",
"K",
"Sn"
] |
mp-867313
|
mp-867313
|
LiTmPt2
|
# generated using pymatgen
data_LiTmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62329607
_cell_length_b 4.62329607
_cell_length_c 4.62329607
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmPt2
_chemical_formula_sum 'Li1 Tm1 Pt2'
_cell_volume 69.87794412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiTmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53832801
_cell_length_b 6.53832801
_cell_length_c 6.53832801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmPt2
_chemical_formula_sum 'Li4 Tm4 Pt8'
_cell_volume 279.51177715
_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
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6692612305578374,
1.8874527168857966,
4.623296069999999
],
[
0,
0,
0
],
[
4.003891845836757,
2.831179075328695,
6.9349441050000005
],
[
1.3346306152789191,
0.9437263584428979,
2.311648035
]
] |
[
[
4.003891845836758,
0,
2.3116480350000006
],
[
1.3346306152789187,
3.7749054337715933,
2.3116480350000006
],
[
0,
0,
4.623296069999999
]
] |
[
3,
69,
78,
78
] |
[
1,
1,
1
] | -0.949706
| 0
| 0.027
| 225
| 225
|
[
"Li",
"Tm",
"Pt"
] |
mp-1205835
|
mp-1205835
|
TbMgGa
|
# generated using pymatgen
data_TbMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35136179
_cell_length_b 7.35136179
_cell_length_c 4.41618200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999810
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgGa
_chemical_formula_sum 'Tb3 Mg3 Ga3'
_cell_volume 206.68701654
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.58148800 0.00000000 0.00000000 1
Tb Tb1 1 0.00000000 0.58148800 0.00000000 1
Tb Tb2 1 0.41851200 0.41851200 0.00000000 1
Mg Mg3 1 0.24584200 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24584200 0.50000000 1
Mg Mg5 1 0.75415800 0.75415800 0.50000000 1
Ga Ga6 1 0.33333300 0.66666700 0.50000000 1
Ga Ga7 1 0.66666700 0.33333300 0.50000000 1
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35136179
_cell_length_b 7.35136179
_cell_length_c 4.41618200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgGa
_chemical_formula_sum 'Tb3 Mg3 Ga3'
_cell_volume 206.68701266
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.58148800 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.58148800 0.00000000 1.0
Tb Tb2 1 0.41851200 0.41851200 0.00000000 1.0
Mg Mg3 1 0.24584200 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24584200 0.50000000 1.0
Mg Mg5 1 0.75415800 0.75415800 0.50000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0201001139443812e-15,
2.6644424957825343,
1.5383164743719826
],
[
4.416182,
2.5274522313623243e-16,
4.274728664543519
],
[
1.4173452017081721e-15,
3.702023688657899,
-2.137364455035512
],
[
2.208091000000002,
4.801321404725229,
2.7720439931935656
],
[
2.208091,
1.4717407747179227e-16,
1.80727348517718
],
[
2.208091,
1.565144779715206,
-0.9036367944907554
],
[
2.208091000000002,
4.244310789626957,
-1.407466740072335e-7
],
[
2.208091000000001,
2.1221553948134777,
3.6756808246266646
],
[
0,
0,
0
]
] |
[
[
4.416182,
0,
2.704131575376078e-16
],
[
2.4374453156525535e-15,
6.366466184440434,
-3.6756811061200105
],
[
0,
0,
7.35136179
]
] |
[
65,
65,
65,
12,
12,
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.495038
| 0
| 0
| 189
| 189
|
[
"Ga",
"Mg",
"Tb"
] |
mp-1210565
|
mp-1210565
|
Na3GdV2O8
|
# generated using pymatgen
data_Na3GdV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95860809
_cell_length_b 5.95860809
_cell_length_c 7.28492900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000097
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdV2O8
_chemical_formula_sum 'Na3 Gd1 V2 O8'
_cell_volume 223.99874975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.69385600 1
Na Na1 1 0.66666700 0.33333300 0.30614400 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.22422700 1
V V5 1 0.66666700 0.33333300 0.77577300 1
O O6 1 0.33333300 0.66666700 0.99360400 1
O O7 1 0.66666700 0.33333300 0.00639600 1
O O8 1 0.17368500 0.82631500 0.30935600 1
O O9 1 0.82631500 0.17368500 0.69064400 1
O O10 1 0.17368500 0.34737100 0.30935600 1
O O11 1 0.82631500 0.65262900 0.69064400 1
O O12 1 0.65262900 0.82631500 0.30935600 1
O O13 1 0.34737100 0.17368500 0.69064400 1
|
# generated using pymatgen
data_Na3GdV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95860809
_cell_length_b 5.95860809
_cell_length_c 7.28492900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdV2O8
_chemical_formula_sum 'Na3 Gd1 V2 O8'
_cell_volume 223.99875214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.69385600 1.0
Na Na1 1 0.66666667 0.33333333 0.30614400 1.0
Na Na2 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.22422700 1.0
V V5 1 0.66666667 0.33333333 0.77577300 1.0
O O6 1 0.33333333 0.66666667 0.99360400 1.0
O O7 1 0.66666667 0.33333333 0.00639600 1.0
O O8 1 0.17368500 0.82631500 0.30935600 1.0
O O9 1 0.82631500 0.17368500 0.69064400 1.0
O O10 1 0.17368500 0.34737000 0.30935600 1.0
O O11 1 0.82631500 0.65263000 0.69064400 1.0
O O12 1 0.65263000 0.82631500 0.30935600 1.0
O O13 1 0.34737000 0.17368500 0.69064400 1.0
|
[
[
2.979304001318801,
1.7201020007849417,
2.230237303776001
],
[
7.023753431208165e-16,
3.4402040015698834,
5.054691696224001
],
[
0,
0,
0
],
[
0,
0,
3.6424645
],
[
2.979304001318801,
1.7201020007849417,
5.651451225117001
],
[
7.023753431208165e-16,
3.4402040015698834,
1.6334777748830005
],
[
2.979304001318801,
1.7201020007849417,
0.04659440588400093
],
[
7.023753431208165e-16,
3.4402040015698834,
7.238334594116001
],
[
2.9793040013188,
3.3677705063168295,
5.031292504276001
],
[
1.5950719676188223e-15,
1.792535496037995,
2.2536364957239994
],
[
4.406223776926432,
0.8962729083250001,
5.031292504276002
],
[
-1.426919775607631,
4.264033094029824,
2.2536364957240003
],
[
1.5523842257111689,
0.896272908325,
5.031292504276001
],
[
1.426919775607632,
4.264033094029825,
2.253636495724001
]
] |
[
[
5.958608002637601,
0,
1.6879362707389933e-15
],
[
-2.979304001318801,
5.160306002354825,
3.648595162396012e-16
],
[
0,
0,
7.284929
]
] |
[
11,
11,
11,
64,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.60336
| 3.4569
| 0.069348
| 164
| 164
|
[
"Gd",
"Na",
"O",
"V"
] |
mp-1211868
|
mp-1211868
|
La2MgSnO6
|
# generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66377583
_cell_length_b 5.82606400
_cell_length_c 8.10996590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12825910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSnO6
_chemical_formula_sum 'La4 Mg2 Sn2 O12'
_cell_volume 267.60809542
_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 0.01067300 0.45031300 0.25038500 1
La La1 1 0.98932700 0.54968700 0.74961500 1
La La2 1 0.48932700 0.95031300 0.24961500 1
La La3 1 0.51067300 0.04968700 0.75038500 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.19965400 0.69705400 0.04927900 1
O O9 1 0.80034600 0.30294600 0.95072100 1
O O10 1 0.30034600 0.19705400 0.45072100 1
O O11 1 0.69965400 0.80294600 0.54927900 1
O O12 1 0.30496000 0.20061900 0.04878200 1
O O13 1 0.69504000 0.79938100 0.95121800 1
O O14 1 0.19504000 0.70061900 0.45121800 1
O O15 1 0.80496000 0.29938100 0.54878200 1
O O16 1 0.90660200 0.03162800 0.25074600 1
O O17 1 0.09339800 0.96837200 0.74925400 1
O O18 1 0.59339800 0.53162800 0.24925400 1
O O19 1 0.40660200 0.46837200 0.75074600 1
|
# generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66377583
_cell_length_b 5.82606400
_cell_length_c 9.88151089
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84314801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSnO6
_chemical_formula_sum 'La4 Mg2 Sn2 O12'
_cell_volume 267.60809527
_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 0.23971200 0.45031300 0.25038500 1.0
La La1 1 0.76028800 0.54968700 0.74961500 1.0
La La2 1 0.76028800 0.95031300 0.24961500 1.0
La La3 1 0.23971200 0.04968700 0.75038500 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.84962500 0.69705400 0.04927900 1.0
O O9 1 0.15037500 0.30294600 0.95072100 1.0
O O10 1 0.15037500 0.19705400 0.45072100 1.0
O O11 1 0.84962500 0.80294600 0.54927900 1.0
O O12 1 0.74382200 0.20061900 0.04878200 1.0
O O13 1 0.25617800 0.79938100 0.95121800 1.0
O O14 1 0.25617800 0.70061900 0.45121800 1.0
O O15 1 0.74382200 0.29938100 0.54878200 1.0
O O16 1 0.34414400 0.03162800 0.25074600 1.0
O O17 1 0.65585600 0.96837200 0.74925400 1.0
O O18 1 0.65585600 0.53162800 0.24925400 1.0
O O19 1 0.34414400 0.46837200 0.75074600 1.0
|
[
[
0.06044932797514275,
2.623552358032,
2.030478493189772
],
[
5.603312311221232,
3.202511641968,
6.066808808316046
],
[
2.7714314916230443,
5.536584358031999,
2.0181651575631374
],
[
2.8923301475733307,
0.289479641968,
6.07912214394268
],
[
0,
0,
0
],
[
2.8318808195981875,
2.913032,
4.048643650752909
],
[
0,
0,
4.05498295
],
[
2.8318808195981875,
2.913032,
-0.006339299247091356
],
[
1.1307926663121128,
4.061081215455999,
0.39711967668234266
],
[
4.532968972884262,
1.7649827845439998,
7.700167624823475
],
[
1.7010881532860744,
1.148049215456,
3.6515239740705665
],
[
3.9626734859103,
4.678014784544,
4.445763327435251
],
[
1.7272207494893266,
1.1688191336159999,
0.39175389113701403
],
[
3.936540889707048,
4.657244866384,
7.705533410368804
],
[
1.1046600701088607,
4.0818511336159995,
3.656889759615895
],
[
4.559101569087514,
1.744212866384,
4.440397541889923
],
[
5.134777629618712,
0.184266752192,
2.022047066809377
],
[
0.5289840095776627,
5.641797247807999,
6.075240234696441
],
[
3.3608648291758505,
3.0972987521919997,
2.013917985449349
],
[
2.3028968100205245,
2.728765247808,
6.083369316056469
]
] |
[
[
5.663761639196375,
0,
-0.012678598494183069
],
[
-3.5674353146138126e-16,
5.826064,
3.5674353146138126e-16
],
[
0,
0,
8.1099659
]
] |
[
57,
57,
57,
57,
12,
12,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.225381
| 3.8529
| 0.013328
| 14
| 14
|
[
"La",
"Mg",
"O",
"Sn"
] |
mp-865537
|
mp-865537
|
TiMnCo2
|
# generated using pymatgen
data_TiMnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13115399
_cell_length_b 4.13115399
_cell_length_c 4.13115399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnCo2
_chemical_formula_sum 'Ti1 Mn1 Co2'
_cell_volume 49.85390172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiMnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84233400
_cell_length_b 5.84233400
_cell_length_c 5.84233400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnCo2
_chemical_formula_sum 'Ti4 Mn4 Co8'
_cell_volume 199.41560696
_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
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.385122868190296,
1.6865365540604667,
4.1311539900000005
],
[
3.5776843022854434,
2.5298048310906993,
6.196730985
],
[
1.1925614340951478,
0.843268277030233,
2.0655769950000007
]
] |
[
[
3.5776843022854443,
0,
2.0655769950000002
],
[
1.192561434095147,
3.373073108120932,
2.0655769950000007
],
[
0,
0,
4.131153989999999
]
] |
[
22,
25,
27,
27
] |
[
1,
1,
1
] | -0.293419
| 0
| 0
| 225
| 225
|
[
"Ti",
"Mn",
"Co"
] |
mp-1206710
|
mp-1206710
|
LaO
|
# generated using pymatgen
data_LaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64668544
_cell_length_b 3.64668544
_cell_length_c 3.64668544
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaO
_chemical_formula_sum 'La1 O1'
_cell_volume 34.29098100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15719201
_cell_length_b 5.15719201
_cell_length_c 5.15719201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaO
_chemical_formula_sum 'La4 O4'
_cell_volume 137.16392454
_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
O O4 1 0.00000000 0.50000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.105414820433889,
1.4887530967394609,
3.6466854399999993
]
] |
[
[
3.1581222306508336,
0,
1.8233427199999996
],
[
1.0527074102169438,
2.9775061934789204,
1.8233427199999994
],
[
0,
0,
3.6466854399999997
]
] |
[
57,
8
] |
[
1,
1,
1
] | -3.20433
| 0
| 0.024123
| 225
| 225
|
[
"La",
"O"
] |
mp-756429
|
mp-756429
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69251800
_cell_length_b 5.69916637
_cell_length_c 7.84135238
_cell_angle_alpha 91.46677155
_cell_angle_beta 90.33302730
_cell_angle_gamma 90.36614592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.62800440
_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 0.49095500 0.51383400 0.00135600 1
Co Co1 1 0.46583700 0.82446300 0.32957500 1
Co Co2 1 0.50933600 0.16879900 0.67008400 1
Co Co3 1 0.01805300 0.67764500 0.65008200 1
Co Co4 1 0.01461800 0.34884500 0.33213500 1
Co Co5 1 0.01813500 0.97933500 0.01352800 1
O O6 1 0.20613200 0.63867300 0.42527200 1
O O7 1 0.29417200 0.79471000 0.11074800 1
F F8 1 0.19564500 0.97122900 0.77223000 1
F F9 1 0.19512900 0.28852800 0.09747000 1
F F10 1 0.30655500 0.46744200 0.76973500 1
F F11 1 0.29939100 0.13444600 0.43894900 1
F F12 1 0.68111000 0.86343200 0.55574300 1
F F13 1 0.69804800 0.52916500 0.22778400 1
F F14 1 0.70642300 0.19707400 0.90835000 1
F F15 1 0.78297300 0.02434200 0.23706800 1
F F16 1 0.80528300 0.70712700 0.89303900 1
F F17 1 0.81220400 0.37091500 0.56685300 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69251800
_cell_length_b 5.69916637
_cell_length_c 7.84135238
_cell_angle_alpha 91.46677155
_cell_angle_beta 90.33302730
_cell_angle_gamma 90.36614592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.62800435
_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 0.49095500 0.51383400 0.00135600 1.0
Co Co1 1 0.46583700 0.82446300 0.32957500 1.0
Co Co2 1 0.50933600 0.16879900 0.67008400 1.0
Co Co3 1 0.01805300 0.67764500 0.65008200 1.0
Co Co4 1 0.01461800 0.34884500 0.33213500 1.0
Co Co5 1 0.01813500 0.97933500 0.01352800 1.0
O O6 1 0.20613200 0.63867300 0.42527200 1.0
O O7 1 0.29417200 0.79471000 0.11074800 1.0
F F8 1 0.19564500 0.97122900 0.77223000 1.0
F F9 1 0.19512900 0.28852800 0.09747000 1.0
F F10 1 0.30655500 0.46744200 0.76973500 1.0
F F11 1 0.29939100 0.13444600 0.43894900 1.0
F F12 1 0.68111000 0.86343200 0.55574300 1.0
F F13 1 0.69804800 0.52916500 0.22778400 1.0
F F14 1 0.70642300 0.19707400 0.90835000 1.0
F F15 1 0.78297300 0.02434200 0.23706800 1.0
F F16 1 0.80528300 0.70712700 0.89303900 1.0
F F17 1 0.81220400 0.37091500 0.56685300 1.0
|
[
[
2.321894963728361,
2.769773789265161,
7.773186978232896
],
[
2.192453593030877,
1.000065372005115,
5.244136446379661
],
[
2.421005636649127,
4.7354992809266605,
2.4796217893425823
],
[
0.09672630214378085,
1.8365135156275234,
2.6972967207266607
],
[
0.0928616766297262,
3.7097453374957436,
5.142371270889026
],
[
0.08586753116387279,
0.11773216423025133,
7.732754526862478
],
[
0.9807279169231815,
2.058543900547987,
4.459555616188791
],
[
1.3880349492034043,
1.1695734814821375,
6.951013496989072
],
[
0.9191244296880364,
0.163913481590543,
1.7871638084826358
],
[
0.9421464124220377,
4.053381967056649,
6.978586412908777
],
[
1.4583382241481306,
3.034077228073283,
1.7362592253424616
],
[
1.437131873461582,
4.931214404943202,
4.281295067447042
],
[
3.2011566381320082,
0.7780520786158731,
3.482229879856173
],
[
3.2930948141386014,
2.682430367546603,
6.005570177806446
],
[
3.3447705408893875,
4.574411599164727,
0.620794453790841
],
[
3.710414198331145,
5.558496389477809,
5.861442436262408
],
[
3.789656094798426,
1.6685493411375032,
0.8179576816513837
],
[
3.8346625993538836,
3.584008639476791,
3.326838308888031
]
] |
[
[
4.692438733599589,
0,
0.027274745430121948
],
[
0.03726855698254243,
5.697177073808454,
-0.1458826832449593
],
[
0,
0,
7.84135238
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.073749
| 0.0902
| 0.066073
| 1
| 1
|
[
"Co",
"F",
"O"
] |
mp-4472
|
mp-4472
|
BMo2C
|
# generated using pymatgen
data_BMo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90755537
_cell_length_b 8.90755537
_cell_length_c 3.07699800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.85747700
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo2C
_chemical_formula_sum 'B2 Mo4 C2'
_cell_volume 84.07224434
_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
B B0 1 0.52794700 0.47205300 0.75000000 1
B B1 1 0.47205300 0.52794700 0.25000000 1
Mo Mo2 1 0.31454000 0.68546100 0.25000000 1
Mo Mo3 1 0.68546100 0.31453900 0.75000000 1
Mo Mo4 1 0.07188800 0.92811200 0.25000000 1
Mo Mo5 1 0.92811200 0.07188800 0.75000000 1
C C6 1 0.80877800 0.19122200 0.75000000 1
C C7 1 0.19122200 0.80877800 0.25000000 1
|
# generated using pymatgen
data_BMo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11538000
_cell_length_b 17.54059800
_cell_length_c 3.07699800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo2C
_chemical_formula_sum 'B4 Mo8 C4'
_cell_volume 168.14448861
_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
B B0 1 0.00000000 0.47205300 0.25000000 1.0
B B1 1 0.50000000 0.02794700 0.75000000 1.0
B B2 1 0.50000000 0.97205300 0.25000000 1.0
B B3 1 0.00000000 0.52794700 0.75000000 1.0
Mo Mo4 1 0.50000000 0.18546050 0.75000000 1.0
Mo Mo5 1 0.00000000 0.31453950 0.25000000 1.0
Mo Mo6 1 0.50000000 0.42811200 0.75000000 1.0
Mo Mo7 1 0.00000000 0.07188800 0.25000000 1.0
Mo Mo8 1 0.00000000 0.68546050 0.75000000 1.0
Mo Mo9 1 0.50000000 0.81453950 0.25000000 1.0
Mo Mo10 1 0.00000000 0.92811200 0.75000000 1.0
Mo Mo11 1 0.50000000 0.57188800 0.25000000 1.0
C C12 1 0.00000000 0.19122200 0.25000000 1.0
C C13 1 0.50000000 0.30877800 0.75000000 1.0
C C14 1 0.50000000 0.69122200 0.25000000 1.0
C C15 1 0.00000000 0.80877800 0.75000000 1.0
|
[
[
0.7692495000000006,
1.4479636469600832,
8.152504110022415
],
[
2.3077485000000006,
1.6194115142190288,
0.21025573886702184
],
[
2.307748500000001,
2.1025629779818344,
2.9305638074953233
],
[
0.7692495000000004,
0.9648091158221167,
5.432187678634265
],
[
2.307748500000001,
2.846867695592269,
7.121231428433913
],
[
0.7692495000000001,
0.2205074655868436,
1.241528420455523
],
[
0.7692495000000003,
0.586549613070992,
3.302464216786476
],
[
2.307748500000001,
2.480825548108121,
5.060295632102961
]
] |
[
[
3.076998,
0,
1.8841178758414038e-16
],
[
1.1743656529956358e-15,
3.067375161179113,
-0.5447955211105645
],
[
0,
0,
8.90755537
]
] |
[
5,
5,
42,
42,
42,
42,
6,
6
] |
[
1,
1,
1
] | -0.245453
| 0
| 0.048035
| 63
| 63
|
[
"B",
"Mo",
"C"
] |
mp-1246370
|
mp-1246370
|
Sr4GeN4
|
# generated using pymatgen
data_Sr4GeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88677432
_cell_length_b 6.76663730
_cell_length_c 8.57643771
_cell_angle_alpha 74.15569271
_cell_angle_beta 82.30194549
_cell_angle_gamma 60.70788692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4GeN4
_chemical_formula_sum 'Sr8 Ge2 N8'
_cell_volume 335.31923831
_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 0.79470400 0.61746000 0.13323200 1
Sr Sr1 1 0.20529600 0.38254000 0.86676800 1
Sr Sr2 1 0.72592200 0.23734600 0.94381700 1
Sr Sr3 1 0.27407800 0.76265400 0.05618300 1
Sr Sr4 1 0.72654400 0.53571700 0.55658500 1
Sr Sr5 1 0.27345600 0.46428300 0.44341500 1
Sr Sr6 1 0.20700100 0.91227000 0.63292000 1
Sr Sr7 1 0.79299900 0.08773000 0.36708000 1
Ge Ge8 1 0.74795000 0.87580300 0.74994400 1
Ge Ge9 1 0.25205000 0.12419700 0.25005600 1
N N10 1 0.96027000 0.72319300 0.59159600 1
N N11 1 0.03973000 0.27680700 0.40840400 1
N N12 1 0.96011600 0.81767900 0.90777300 1
N N13 1 0.03988400 0.18232100 0.09222700 1
N N14 1 0.58028100 0.71122800 0.83999000 1
N N15 1 0.41971900 0.28877200 0.16001000 1
N N16 1 0.42291200 0.79276900 0.33963800 1
N N17 1 0.57708800 0.20723100 0.66036200 1
|
# generated using pymatgen
data_Sr4GeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76663730
_cell_length_b 12.01244835
_cell_length_c 8.57643771
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.84430729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4GeN4
_chemical_formula_sum 'Sr16 Ge4 N16'
_cell_volume 670.64033342
_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 0.73496600 0.85287000 0.13328800 1.0
Sr Sr1 1 0.26503400 0.14713000 0.86671200 1.0
Sr Sr2 1 0.14947100 0.88726100 0.94387300 1.0
Sr Sr3 1 0.85052900 0.11273900 0.05612700 1.0
Sr Sr4 1 0.85052900 0.88726100 0.55612700 1.0
Sr Sr5 1 0.14947100 0.11273900 0.44387300 1.0
Sr Sr6 1 0.73496600 0.14713000 0.63328800 1.0
Sr Sr7 1 0.26503400 0.85287000 0.36671200 1.0
Sr Sr8 1 0.23496600 0.35287000 0.13328800 1.0
Sr Sr9 1 0.76503400 0.64713000 0.86671200 1.0
Sr Sr10 1 0.64947100 0.38726100 0.94387300 1.0
Sr Sr11 1 0.35052900 0.61273900 0.05612700 1.0
Sr Sr12 1 0.35052900 0.38726100 0.55612700 1.0
Sr Sr13 1 0.64947100 0.61273900 0.44387300 1.0
Sr Sr14 1 0.23496600 0.64713000 0.63328800 1.0
Sr Sr15 1 0.76503400 0.35287000 0.36671200 1.0
Ge Ge16 1 0.50000000 0.87624700 0.75000000 1.0
Ge Ge17 1 0.50000000 0.12375300 0.25000000 1.0
Ge Ge18 1 0.00000000 0.37624700 0.75000000 1.0
Ge Ge19 1 0.00000000 0.62375300 0.25000000 1.0
N N20 1 0.54645000 0.77008700 0.59165200 1.0
N N21 1 0.45355000 0.22991300 0.40834800 1.0
N N22 1 0.45355000 0.77008700 0.90834800 1.0
N N23 1 0.54645000 0.22991300 0.09165200 1.0
N N24 1 0.74840950 0.96008150 0.84004600 1.0
N N25 1 0.25159050 0.03991850 0.15995400 1.0
N N26 1 0.74840950 0.03991850 0.34004600 1.0
N N27 1 0.25159050 0.96008150 0.65995400 1.0
N N28 1 0.04645000 0.27008700 0.59165200 1.0
N N29 1 0.95355000 0.72991300 0.40834800 1.0
N N30 1 0.95355000 0.27008700 0.90834800 1.0
N N31 1 0.04645000 0.72991300 0.09165200 1.0
N N32 1 0.24840950 0.46008150 0.84004600 1.0
N N33 1 0.75159050 0.53991850 0.15995400 1.0
N N34 1 0.24840950 0.53991850 0.34004600 1.0
N N35 1 0.75159050 0.46008150 0.65995400 1.0
|
[
[
3.155466916735691,
1.2330503851073285,
8.329893366498624
],
[
6.594784541456114,
4.773157164515303,
3.0165013485504852
],
[
5.852741010184561,
1.6461693527854717,
2.1436569961711562
],
[
3.897510448007245,
4.36003819683716,
9.202737718877955
],
[
3.908463320766366,
1.642433491689607,
4.9129269985711685
],
[
5.84178813742544,
4.363774057933025,
6.433467716477942
],
[
3.1409533972700094,
4.762916580643196,
4.041858360787827
],
[
6.609298060921796,
1.2432909689794343,
7.304536354261283
],
[
1.6252849415804198,
1.513864612882384,
2.606554564086954
],
[
8.124966516611385,
4.492342936740247,
8.739840150962156
],
[
1.9306428959506747,
0.23862662594650738,
4.050691212399138
],
[
7.819608562241131,
5.767580923676124,
7.295703502649972
],
[
1.316080295268622,
0.23955158190914852,
1.16460219294107
],
[
8.434171162923183,
5.766655967713482,
10.18179252210804
],
[
3.239959294920305,
2.5209194265200607,
2.293000545902957
],
[
6.510292163271501,
3.48528812310257,
9.053394169146154
],
[
3.219149199636522,
3.466110302396624,
6.578767929766562
],
[
6.531102258555284,
2.5400972472260057,
4.767626785282547
]
] |
[
[
6.509553459495078,
0,
1.8474561179435247
],
[
3.240697998696728,
6.006207549622631,
0.9225008871055849
],
[
0,
0,
8.57643771
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.753131
| 0.9788
| 0.010901
| 15
| 15
|
[
"Ge",
"N",
"Sr"
] |
mp-7275
|
mp-7275
|
BaSi2
|
# generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77143900
_cell_length_b 6.77143900
_cell_length_c 6.77143900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi2
_chemical_formula_sum 'Ba4 Si8'
_cell_volume 310.48663569
_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 0.62500000 0.37500000 0.87500000 1
Ba Ba1 1 0.37500000 0.87500000 0.62500000 1
Ba Ba2 1 0.87500000 0.62500000 0.37500000 1
Ba Ba3 1 0.12500000 0.12500000 0.12500000 1
Si Si4 1 0.83191200 0.83191200 0.83191200 1
Si Si5 1 0.58191200 0.91808800 0.08191200 1
Si Si6 1 0.91808800 0.08191200 0.58191200 1
Si Si7 1 0.08191200 0.58191200 0.91808800 1
Si Si8 1 0.41808800 0.41808800 0.41808800 1
Si Si9 1 0.16808800 0.33191200 0.66808800 1
Si Si10 1 0.66808800 0.16808800 0.33191200 1
Si Si11 1 0.33191200 0.66808800 0.16808800 1
|
# generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77143900
_cell_length_b 6.77143900
_cell_length_c 6.77143900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi2
_chemical_formula_sum 'Ba4 Si8'
_cell_volume 310.48663569
_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 0.62500000 0.37500000 0.87500000 1.0
Ba Ba1 1 0.37500000 0.87500000 0.62500000 1.0
Ba Ba2 1 0.87500000 0.62500000 0.37500000 1.0
Ba Ba3 1 0.12500000 0.12500000 0.12500000 1.0
Si Si4 1 0.83191200 0.83191200 0.83191200 1.0
Si Si5 1 0.58191200 0.91808800 0.08191200 1.0
Si Si6 1 0.91808800 0.08191200 0.58191200 1.0
Si Si7 1 0.08191200 0.58191200 0.91808800 1.0
Si Si8 1 0.41808800 0.41808800 0.41808800 1.0
Si Si9 1 0.16808800 0.33191200 0.66808800 1.0
Si Si10 1 0.66808800 0.16808800 0.33191200 1.0
Si Si11 1 0.33191200 0.66808800 0.16808800 1.0
|
[
[
4.232149375,
2.539289625,
5.925009125000001
],
[
2.5392896249999994,
5.925009125,
4.2321493750000005
],
[
5.925009125,
4.232149375,
2.5392896250000008
],
[
0.846429875,
0.846429875,
0.8464298750000001
],
[
5.6332413613679995,
5.6332413613679995,
5.633241361368
],
[
3.9403816113679992,
6.216776888632,
0.5546621113680006
],
[
6.216776888632,
0.554662111368,
3.940381611368
],
[
0.5546621113679998,
3.9403816113679997,
6.216776888632
],
[
2.8310573886320003,
2.8310573886320003,
2.8310573886320003
],
[
1.1381976386319996,
2.247521861368,
4.523917138632
],
[
4.523917138632,
1.1381976386319999,
2.2475218613680004
],
[
2.2475218613679995,
4.523917138632,
1.1381976386320003
]
] |
[
[
6.771439,
0,
4.146310548485777e-16
],
[
-4.146310548485777e-16,
6.771439,
4.146310548485777e-16
],
[
0,
0,
6.771439
]
] |
[
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.299456
| 0.0154
| 0.013441
| 212
| 212
|
[
"Ba",
"Si"
] |
mp-1103987
|
mp-1103987
|
Mg2SiO4
|
# generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98246751
_cell_length_b 5.98246751
_cell_length_c 5.98246751
_cell_angle_alpha 107.88942054
_cell_angle_beta 107.88942054
_cell_angle_gamma 112.68336571
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiO4
_chemical_formula_sum 'Mg4 Si2 O8'
_cell_volume 164.43262838
_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 0.12500000 0.71665000 0.09165000 1
Mg Mg1 1 0.62500000 0.03335000 0.90835000 1
Mg Mg2 1 0.28335000 0.37500000 0.40835000 1
Mg Mg3 1 0.96665000 0.87500000 0.59165000 1
Si Si4 1 0.75000000 0.25000000 0.50000000 1
Si Si5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.44693400 0.63217400 0.79789800 1
O O7 1 0.80306600 0.10096400 0.68524000 1
O O8 1 0.83427600 0.64903600 0.20210200 1
O O9 1 0.41572400 0.11782600 0.31476000 1
O O10 1 0.36782600 0.16572400 0.81476000 1
O O11 1 0.88217400 0.19693400 0.29789800 1
O O12 1 0.35096400 0.55306600 0.18524000 1
O O13 1 0.89903600 0.58427600 0.70210200 1
|
# generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04215000
_cell_length_b 7.04215000
_cell_length_c 6.63143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiO4
_chemical_formula_sum 'Mg8 Si4 O16'
_cell_volume 328.86525637
_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 0.75000000 0.65835000 0.62500000 1.0
Mg Mg1 1 0.75000000 0.84165000 0.12500000 1.0
Mg Mg2 1 0.15835000 0.75000000 0.87500000 1.0
Mg Mg3 1 0.34165000 0.75000000 0.37500000 1.0
Mg Mg4 1 0.25000000 0.15835000 0.12500000 1.0
Mg Mg5 1 0.25000000 0.34165000 0.62500000 1.0
Mg Mg6 1 0.65835000 0.25000000 0.37500000 1.0
Mg Mg7 1 0.84165000 0.25000000 0.87500000 1.0
Si Si8 1 0.00000000 0.50000000 0.25000000 1.0
Si Si9 1 0.00000000 0.00000000 0.50000000 1.0
Si Si10 1 0.50000000 0.00000000 0.75000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.30632900 0.50843100 0.85939500 1.0
O O13 1 0.19367100 0.50843100 0.39060500 1.0
O O14 1 0.19367100 0.99156900 0.35939500 1.0
O O15 1 0.80632900 0.49156900 0.39060500 1.0
O O16 1 0.50843100 0.69367100 0.14060500 1.0
O O17 1 0.99156900 0.69367100 0.10939500 1.0
O O18 1 0.99156900 0.80632900 0.64060500 1.0
O O19 1 0.00843100 0.30632900 0.10939500 1.0
O O20 1 0.80632900 0.00843100 0.35939500 1.0
O O21 1 0.69367100 0.00843100 0.89060500 1.0
O O22 1 0.69367100 0.49156900 0.85939500 1.0
O O23 1 0.30632900 0.99156900 0.89060500 1.0
O O24 1 0.00843100 0.19367100 0.64060500 1.0
O O25 1 0.49156900 0.19367100 0.60939500 1.0
O O26 1 0.49156900 0.30632900 0.14060500 1.0
O O27 1 0.50843100 0.80632900 0.60939500 1.0
|
[
[
2.064736500662247,
4.666795646672794,
0.15512710591301332
],
[
1.2799594845526596,
1.3679579439142775,
1.233090958804555
],
[
3.702864409825096,
0.603475359058707,
-0.9984068708492854
],
[
-1.6960468186961533,
3.0173767952935355,
4.2243247136798265
],
[
-0.8397934215505167,
3.6208521543522423,
1.1535339767957595
],
[
1.3378783940859624,
2.4139014362348283,
-1.8376997781129727
],
[
2.08970586317306,
1.6943850073334406,
-0.5531434488181793
],
[
-1.5407403918081675,
4.258962171218047,
-0.20091142599103476
],
[
-0.16639864140296287,
1.7757914193690243,
3.893770511798533
],
[
0.6136031151089619,
4.34036858325363,
1.4744202703762546
],
[
2.2504991323423176,
2.1577092490043537,
2.79032232916786
],
[
-0.5836231399043874,
2.0070335213545767,
0.902536756781047
],
[
1.1777072222314349,
4.027720069232496,
-1.516813484600104
],
[
-1.8484132695984739,
3.8770443415827174,
2.4380903060167705
]
] |
[
[
5.693222025358921,
0,
-1.8376997779304358
],
[
-3.017465237186995,
4.827802872469657,
-1.837699778295511
],
[
0,
0,
5.98246751
]
] |
[
12,
12,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.176534
| 4.0779
| 0.045218
| 122
| 122
|
[
"Mg",
"O",
"Si"
] |
mp-30999
|
mp-30999
|
CuCl2
|
# generated using pymatgen
data_CuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10069857
_cell_length_b 4.10069857
_cell_length_c 6.99312401
_cell_angle_alpha 63.01921652
_cell_angle_beta 63.01921652
_cell_angle_gamma 47.78516027
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuCl2
_chemical_formula_sum 'Cu1 Cl2'
_cell_volume 75.61509047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Cl Cl1 1 0.49820100 0.49820100 0.22452700 1
Cl Cl2 1 0.50179900 0.50179900 0.77547300 1
|
# generated using pymatgen
data_CuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49859001
_cell_length_b 3.32175600
_cell_length_c 6.99312401
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.74983444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuCl2
_chemical_formula_sum 'Cu2 Cl4'
_cell_volume 151.23018131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl2 1 0.49820100 0.00000000 0.77547300 1.0
Cl Cl3 1 0.50179900 0.00000000 0.22452700 1.0
Cl Cl4 1 0.99820100 0.50000000 0.77547300 1.0
Cl Cl5 1 0.00179900 0.50000000 0.22452700 1.0
|
[
[
0,
0,
0
],
[
2.8091760063287645,
2.917883216156972,
2.3214381136228663
],
[
1.9518270276094738,
0.8274534940491227,
5.458837325614509
]
] |
[
[
3.2042702614182086,
0,
0.8756226576673269
],
[
1.556732772520029,
3.745336710206094,
0.6039575847232462
],
[
0,
0,
6.300695196846801
]
] |
[
29,
17,
17
] |
[
1,
1,
1
] | -0.916734
| 0
| 0
| 12
| 12
|
[
"Cu",
"Cl"
] |
mp-1188225
|
mp-1188225
|
SmVO3
|
# generated using pymatgen
data_SmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44665000
_cell_length_b 5.74671900
_cell_length_c 7.72916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO3
_chemical_formula_sum 'Sm4 V4 O12'
_cell_volume 241.92567012
_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 0.98151700 0.43532500 0.75000000 1
Sm Sm1 1 0.01848300 0.56467500 0.25000000 1
Sm Sm2 1 0.48151700 0.06467500 0.25000000 1
Sm Sm3 1 0.51848300 0.93532500 0.75000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
V V6 1 0.00000000 0.00000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.29915900 0.80644000 0.44737900 1
O O9 1 0.70084100 0.19356000 0.55262100 1
O O10 1 0.79915900 0.69356000 0.55262100 1
O O11 1 0.20084100 0.30644000 0.44737900 1
O O12 1 0.79915900 0.69356000 0.94737900 1
O O13 1 0.20084100 0.30644000 0.05262100 1
O O14 1 0.29915900 0.80644000 0.05262100 1
O O15 1 0.70084100 0.19356000 0.94737900 1
O O16 1 0.89579800 0.96585100 0.25000000 1
O O17 1 0.10420200 0.03414900 0.75000000 1
O O18 1 0.39579800 0.53414900 0.75000000 1
O O19 1 0.60420200 0.46585100 0.25000000 1
|
# generated using pymatgen
data_SmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44665000
_cell_length_b 5.74671900
_cell_length_c 7.72916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVO3
_chemical_formula_sum 'Sm4 V4 O12'
_cell_volume 241.92567012
_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 0.98151700 0.43532500 0.75000000 1.0
Sm Sm1 1 0.01848300 0.56467500 0.25000000 1.0
Sm Sm2 1 0.48151700 0.06467500 0.25000000 1.0
Sm Sm3 1 0.51848300 0.93532500 0.75000000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
V V6 1 0.00000000 0.00000000 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.29915900 0.80644000 0.44737900 1.0
O O9 1 0.70084100 0.19356000 0.55262100 1.0
O O10 1 0.79915900 0.69356000 0.55262100 1.0
O O11 1 0.20084100 0.30644000 0.44737900 1.0
O O12 1 0.79915900 0.69356000 0.94737900 1.0
O O13 1 0.20084100 0.30644000 0.05262100 1.0
O O14 1 0.29915900 0.80644000 0.05262100 1.0
O O15 1 0.70084100 0.19356000 0.94737900 1.0
O O16 1 0.89579800 0.96585100 0.25000000 1.0
O O17 1 0.10420200 0.03414900 0.75000000 1.0
O O18 1 0.39579800 0.53414900 0.75000000 1.0
O O19 1 0.60420200 0.46585100 0.25000000 1.0
|
[
[
5.34597956805,
2.501690448675,
5.796873000000001
],
[
0.1006704319499998,
3.245028551325,
1.9322910000000002
],
[
2.6226545680499997,
0.37166905132499994,
1.9322910000000002
],
[
2.82399543195,
5.375049948675,
5.796873000000001
],
[
0,
0,
3.864582
],
[
2.723325,
2.8733595,
3.8645820000000004
],
[
0,
0,
0
],
[
2.723325,
2.8733595,
3.4269808793813027e-16
],
[
1.62941436735,
4.63438407036,
3.4578656611560006
],
[
3.81723563265,
1.11233492964,
4.271298338844001
],
[
4.35273936735,
3.9856944296399996,
4.271298338844001
],
[
1.0939106326499999,
1.7610245703599998,
3.457865661156
],
[
4.35273936735,
3.9856944296399996,
7.3224476611560005
],
[
1.0939106326499999,
1.7610245703599998,
0.40671633884400016
],
[
1.62941436735,
4.63438407036,
0.4067163388440004
],
[
3.81723563265,
1.11233492964,
7.322447661156
],
[
4.8790981767,
5.550474292869,
1.9322910000000006
],
[
0.5675518233,
0.19624470713099998,
5.796873
],
[
2.1557731767,
3.069604207131,
5.796873000000001
],
[
3.2908768233,
2.677114792869,
1.9322910000000004
]
] |
[
[
5.44665,
0,
3.335111244287966e-16
],
[
-3.518850514474639e-16,
5.746719,
3.518850514474639e-16
],
[
0,
0,
7.729164
]
] |
[
62,
62,
62,
62,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.249731
| 1.517
| 0
| 62
| 62
|
[
"O",
"Sm",
"V"
] |
mp-35795
|
mp-35795
|
BiPbF5
|
# generated using pymatgen
data_BiPbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24826000
_cell_length_b 4.34090972
_cell_length_c 7.25509161
_cell_angle_alpha 90.30017650
_cell_angle_beta 106.05627422
_cell_angle_gamma 118.47458924
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPbF5
_chemical_formula_sum 'Bi1 Pb1 F5'
_cell_volume 111.52184678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.88136400 0.90357200 0.96018200 1
Pb Pb1 1 0.96489700 0.52980500 0.44505300 1
F F2 1 0.79223700 0.87008200 0.63206000 1
F F3 1 0.58175400 0.74049500 0.18135700 1
F F4 1 0.30081100 0.14537200 0.37307500 1
F F5 1 0.70265900 0.31610100 0.97471400 1
F F6 1 0.27227800 0.61957200 0.80855900 1
|
# generated using pymatgen
data_BiPbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24826000
_cell_length_b 4.34090972
_cell_length_c 7.25509161
_cell_angle_alpha 90.30017650
_cell_angle_beta 106.05627422
_cell_angle_gamma 118.47458924
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPbF5
_chemical_formula_sum 'Bi1 Pb1 F5'
_cell_volume 111.52184666
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.88136400 0.90357200 0.96018200 1.0
Pb Pb1 1 0.96489700 0.52980500 0.44505300 1.0
F F2 1 0.79223700 0.87008200 0.63206000 1.0
F F3 1 0.58175400 0.74049500 0.18135700 1.0
F F4 1 0.30081100 0.14537200 0.37307500 1.0
F F5 1 0.70265900 0.31610100 0.97471400 1.0
F F6 1 0.27227800 0.61957200 0.80855900 1.0
|
[
[
1.646334180551363,
3.4021200070981146,
5.910065724059378
],
[
2.794760350425567,
1.994816340436198,
2.08310753365943
],
[
1.354813887732675,
3.2760238033227473,
3.6349954779134754
],
[
0.7754388457671259,
2.7881041628737036,
0.6153663278239361
],
[
0.9140442391111924,
0.5473531602040204,
2.349937464103243
],
[
2.1858004405640803,
1.190180236177882,
6.238833601754291
],
[
-0.22679453175081238,
2.3328061261723394,
5.532155393332314
]
] |
[
[
4.082537541798317,
0,
-1.174989466934643
],
[
-2.160168129864769,
3.7651897215696306,
-0.022742218304968382
],
[
0,
0,
7.25509161
]
] |
[
83,
82,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.683332
| 4.2907
| 0.054076
| 1
| 1
|
[
"Bi",
"F",
"Pb"
] |
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