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-761280
|
mp-761280
|
LiV(TeO4)3
|
# generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03069300
_cell_length_b 5.31244104
_cell_length_c 7.34962872
_cell_angle_alpha 93.64261811
_cell_angle_beta 90.06184360
_cell_angle_gamma 90.03590396
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(TeO4)3
_chemical_formula_sum 'Li1 V1 Te3 O12'
_cell_volume 196.02375692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49718100 0.93202800 0.79599400 1
V V1 1 0.00245100 0.00226500 0.01680100 1
Te Te2 1 0.50381300 0.49490200 0.99994000 1
Te Te3 1 0.00573000 0.00418100 0.50324100 1
Te Te4 1 0.49850700 0.50118000 0.49335000 1
O O5 1 0.32045600 0.18589800 0.42482100 1
O O6 1 0.12647000 0.00530700 0.74593300 1
O O7 1 0.30040200 0.81126400 0.04390500 1
O O8 1 0.18222300 0.68609700 0.42379000 1
O O9 1 0.79379000 0.71394200 0.93686800 1
O O10 1 0.37022900 0.51971200 0.74497300 1
O O11 1 0.63916200 0.50832200 0.24884500 1
O O12 1 0.18859700 0.30518900 0.05418000 1
O O13 1 0.81498000 0.32016300 0.56561700 1
O O14 1 0.69133700 0.18968700 0.93674800 1
O O15 1 0.88629000 0.00474100 0.24843900 1
O O16 1 0.67838000 0.82272000 0.56275500 1
|
# generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03069300
_cell_length_b 5.31244104
_cell_length_c 7.34962872
_cell_angle_alpha 93.64261811
_cell_angle_beta 90.06184360
_cell_angle_gamma 90.03590396
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(TeO4)3
_chemical_formula_sum 'Li1 V1 Te3 O12'
_cell_volume 196.02375678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49718100 0.93202800 0.79599400 1.0
V V1 1 0.00245100 0.00226500 0.01680100 1.0
Te Te2 1 0.50381300 0.49490200 0.99994000 1.0
Te Te3 1 0.00573000 0.00418100 0.50324100 1.0
Te Te4 1 0.49850700 0.50118000 0.49335000 1.0
O O5 1 0.32045600 0.18589800 0.42482100 1.0
O O6 1 0.12647000 0.00530700 0.74593300 1.0
O O7 1 0.30040200 0.81126400 0.04390500 1.0
O O8 1 0.18222300 0.68609700 0.42379000 1.0
O O9 1 0.79379000 0.71394200 0.93686800 1.0
O O10 1 0.37022900 0.51971200 0.74497300 1.0
O O11 1 0.63916200 0.50832200 0.24884500 1.0
O O12 1 0.18859700 0.30518900 0.05418000 1.0
O O13 1 0.81498000 0.32016300 0.56561700 1.0
O O14 1 0.69133700 0.18968700 0.93674800 1.0
O O15 1 0.88629000 0.00474100 0.24843900 1.0
O O16 1 0.67838000 0.82272000 0.56275500 1.0
|
[
[
2.501414560894863,
0.3603676471778416,
1.4791265088929704
],
[
0.016015162850079517,
5.289698912154764,
6.88941081096466
],
[
2.536392537877016,
2.6778817432800763,
-0.16730125497819404
],
[
0.0325037192120774,
5.279540841007927,
3.3149218993074436
],
[
2.5096765097879836,
2.6445976249816225,
3.5580372632148967
],
[
1.6151215453876984,
4.316130499364077,
3.9543208821050215
],
[
0.6399050795397633,
5.273571118611613,
1.532261465653487
],
[
1.5119264182151193,
1.0006230250361483,
6.964873302942774
],
[
0.9178667766278814,
1.6642218200445178,
4.129972197650393
],
[
3.9943679702318287,
1.5165957808568082,
0.3717582956784998
],
[
1.8642812046907644,
2.5463463856845627,
1.7142599063411266
],
[
3.2172418439158323,
2.6067328315939897,
5.358232519207945
],
[
0.9513392052487519,
3.6836845363279465,
6.717941077421086
],
[
4.102422639474586,
3.6042967715300738,
2.967524216952226
],
[
3.4808949151135695,
4.296042330483408,
0.19514022706670442
],
[
4.462326098557321,
5.276571884931608,
5.192592445728638
],
[
3.4133742787807537,
0.9398866664462979,
3.1574374292456078
]
] |
[
[
5.030690069497896,
0,
0.005430000391789351
],
[
0.0036933068297094643,
5.30170727914202,
-0.3375145763570298
],
[
0,
0,
7.34962872
]
] |
[
3,
23,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.613126
| 1.4003
| 0.048804
| 1
| 1
|
[
"Li",
"O",
"Te",
"V"
] |
mp-26996
|
mp-26996
|
CoP2O7
|
# generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14247100
_cell_length_b 4.94679100
_cell_length_c 7.06792912
_cell_angle_alpha 71.09088600
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co2 P4 O14'
_cell_volume 269.32621727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00877600 0.21176800 0.27854100 1
Co Co1 1 0.50877600 0.78823200 0.72145900 1
P P2 1 0.78032100 0.77242500 0.08933500 1
P P3 1 0.68421700 0.39212100 0.48068900 1
P P4 1 0.28032100 0.22757500 0.91066500 1
P P5 1 0.18421700 0.60787900 0.51931100 1
O O6 1 0.35511800 0.73353100 0.51905000 1
O O7 1 0.85511800 0.26646900 0.48095000 1
O O8 1 0.64770400 0.59502900 0.25433500 1
O O9 1 0.83922400 0.02628500 0.14672400 1
O O10 1 0.67432900 0.56559200 0.62314600 1
O O11 1 0.14770400 0.40497100 0.74566500 1
O O12 1 0.04994300 0.83814000 0.47392300 1
O O13 1 0.54994300 0.16186000 0.52607700 1
O O14 1 0.92918000 0.57591500 0.09207000 1
O O15 1 0.68912600 0.85686700 0.89261900 1
O O16 1 0.17432900 0.43440800 0.37685400 1
O O17 1 0.33922400 0.97371500 0.85327600 1
O O18 1 0.18912600 0.14313300 0.10738100 1
O O19 1 0.42918000 0.42408500 0.90793000 1
|
# generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94679100
_cell_length_b 8.14247100
_cell_length_c 7.06792912
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.90911400
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co2 P4 O14'
_cell_volume 269.32621709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78823200 0.99122400 0.27854100 1.0
Co Co1 1 0.21176800 0.49122400 0.72145900 1.0
P P2 1 0.22757500 0.21967900 0.08933500 1.0
P P3 1 0.60787900 0.31578300 0.48068900 1.0
P P4 1 0.77242500 0.71967900 0.91066500 1.0
P P5 1 0.39212100 0.81578300 0.51931100 1.0
O O6 1 0.26646900 0.64488200 0.51905000 1.0
O O7 1 0.73353100 0.14488200 0.48095000 1.0
O O8 1 0.40497100 0.35229600 0.25433500 1.0
O O9 1 0.97371500 0.16077600 0.14672400 1.0
O O10 1 0.43440800 0.32567100 0.62314600 1.0
O O11 1 0.59502900 0.85229600 0.74566500 1.0
O O12 1 0.16186000 0.95005700 0.47392300 1.0
O O13 1 0.83814000 0.45005700 0.52607700 1.0
O O14 1 0.42408500 0.07082000 0.09207000 1.0
O O15 1 0.14313300 0.31087400 0.89261900 1.0
O O16 1 0.56559200 0.82567100 0.37685400 1.0
O O17 1 0.02628500 0.66077600 0.85327600 1.0
O O18 1 0.85686700 0.81087400 0.10738100 1.0
O O19 1 0.57591500 0.57082000 0.90793000 1.0
|
[
[
3.2612238673922174,
1.8624643953186428,
8.071012674504
],
[
-0.6049218658512691,
4.824035600440125,
3.9997771745040005
],
[
0.9211451271476606,
0.5973384771211097,
1.7887298868089998
],
[
1.9060375001087173,
3.2141269964612866,
2.571253919793001
],
[
1.735156874393287,
6.089161518637659,
5.859965386809001
],
[
0.7502645014322316,
3.472372999297482,
6.642489419793001
],
[
0.1292881363288288,
3.470627822798589,
5.250932983422
],
[
2.5270138652121186,
3.2158721729601796,
1.1796974834219993
],
[
1.4207553786379172,
1.700610976421306,
2.8685599634160006
],
[
4.480694890755094,
0.9810700253777096,
1.3091139174960007
],
[
0.7216165272942355,
4.166665726357094,
2.651766673041
],
[
1.235546622903031,
4.9858890193374625,
6.939795463416001
],
[
-0.2848278263567092,
3.1688861374899826,
7.735811570847001
],
[
2.941129827897657,
3.517613858268786,
3.664576070847001
],
[
1.8869745391468755,
0.6156260546095098,
0.5766497962200001
],
[
-1.336484963112521,
5.968496939714197,
2.5312825296540002
],
[
1.9346854742467126,
2.519834269401675,
6.723002173041001
],
[
-1.8243928892141466,
5.705429970381059,
5.380349417496001
],
[
3.9927869646534693,
0.7180030560445724,
6.602518029654001
],
[
0.7693274623940726,
6.07087394114926,
4.647885296220001
]
] |
[
[
4.946791,
0,
3.0290358821004675e-16
],
[
-2.290488998459052,
6.686499995758769,
4.327858386704184e-16
],
[
0,
0,
8.142471
]
] |
[
27,
27,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.05912
| 0
| 0.077286
| 4
| 4
|
[
"Co",
"O",
"P"
] |
mp-13961
|
mp-13961
|
NdAs2
|
# generated using pymatgen
data_NdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91185200
_cell_length_b 4.14422600
_cell_length_c 10.61718720
_cell_angle_alpha 73.19560693
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAs2
_chemical_formula_sum 'Nd4 As8'
_cell_volume 291.13484342
_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 0.81257600 0.08972600 0.64032700 1
Nd Nd1 1 0.31257600 0.91027400 0.85967300 1
Nd Nd2 1 0.18742400 0.91027400 0.35967300 1
Nd Nd3 1 0.68742400 0.08972600 0.14032700 1
As As4 1 0.87699700 0.72930800 0.95029800 1
As As5 1 0.37699700 0.27069200 0.54970200 1
As As6 1 0.12300300 0.27069200 0.04970200 1
As As7 1 0.62300300 0.72930800 0.45029800 1
As As8 1 0.35595300 0.53844300 0.17117700 1
As As9 1 0.85595300 0.46155700 0.32882300 1
As As10 1 0.64404700 0.46155700 0.82882300 1
As As11 1 0.14404700 0.53844300 0.67117700 1
|
# generated using pymatgen
data_NdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14422600
_cell_length_b 6.91185200
_cell_length_c 10.61718720
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.80439307
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAs2
_chemical_formula_sum 'Nd4 As8'
_cell_volume 291.13484334
_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 0.08972600 0.68742400 0.85967300 1.0
Nd Nd1 1 0.91027400 0.18742400 0.64032700 1.0
Nd Nd2 1 0.91027400 0.31257600 0.14032700 1.0
Nd Nd3 1 0.08972600 0.81257600 0.35967300 1.0
As As4 1 0.72930800 0.62300300 0.54970200 1.0
As As5 1 0.27069200 0.12300300 0.95029800 1.0
As As6 1 0.27069200 0.37699700 0.45029800 1.0
As As7 1 0.72930800 0.87699700 0.04970200 1.0
As As8 1 0.53844300 0.14404700 0.32882300 1.0
As As9 1 0.46155700 0.64404700 0.17117700 1.0
As As10 1 0.46155700 0.85595300 0.67117700 1.0
As As11 1 0.53844300 0.35595300 0.82882300 1.0
|
[
[
1.112518911959479,
1.295446949248,
3.5583869478937054
],
[
0.9481057883696206,
4.751372949247999,
1.3339531725756988
],
[
3.0087304886987187,
5.616405050751999,
6.2262932930451
],
[
3.173143612288578,
2.160479050751999,
8.450727068363108
],
[
1.3204235804744833,
0.850178531555999,
0.36835343719934505
],
[
0.7402011198546159,
4.306104531556,
4.523986683270058
],
[
2.8008258201837153,
6.061673468444,
9.41632680373946
],
[
3.3810482808035824,
2.605747468444,
5.2606935576687475
],
[
1.1967284009631274,
4.4515575450439995,
8.344415854592086
],
[
0.8638962993659717,
0.9956315450440002,
6.768394039332029
],
[
2.9245209996950714,
2.460294454955999,
1.4402643863467213
],
[
3.257353101292227,
5.916220454955999,
3.0162862016067766
]
] |
[
[
4.121249400658199,
0,
-0.4357895325159063
],
[
-4.2322887139901157e-16,
6.911852,
4.2322887139901157e-16
],
[
0,
0,
10.220469773454711
]
] |
[
60,
60,
60,
60,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.988634
| 0.0182
| 0.013538
| 14
| 14
|
[
"As",
"Nd"
] |
mp-6959
|
mp-6959
|
Ga2NiS4
|
# generated using pymatgen
data_Ga2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64891604
_cell_length_b 3.64891604
_cell_length_c 12.52685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2NiS4
_chemical_formula_sum 'Ga2 Ni1 S4'
_cell_volume 144.44431542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.22960500 1
Ga Ga1 1 0.66666700 0.33333300 0.77039500 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
S S3 1 0.66666700 0.33333300 0.59276900 1
S S4 1 0.33333300 0.66666700 0.40723100 1
S S5 1 0.66666700 0.33333300 0.14601800 1
S S6 1 0.33333300 0.66666700 0.85398200 1
|
# generated using pymatgen
data_Ga2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64891604
_cell_length_b 3.64891604
_cell_length_c 12.52685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2NiS4
_chemical_formula_sum 'Ga2 Ni1 S4'
_cell_volume 144.44431641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.22960500 1.0
Ga Ga1 1 0.66666667 0.33333333 0.77039500 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
S S3 1 0.66666667 0.33333333 0.59276900 1.0
S S4 1 0.33333333 0.66666667 0.40723100 1.0
S S5 1 0.66666667 0.33333333 0.14601800 1.0
S S6 1 0.33333333 0.66666667 0.85398200 1.0
|
[
[
1.8244579993174954,
1.0533513329525213,
9.650627228120001
],
[
-6.102215024524498e-17,
2.1067026659050434,
2.87622877188
],
[
0,
0,
6.263428
],
[
-6.102215024524498e-17,
2.1067026659050434,
5.101324095736
],
[
1.8244579993174954,
1.0533513329525213,
7.425531904264001
],
[
-6.102215024524498e-17,
2.1067026659050434,
10.697709540592001
],
[
1.8244579993174954,
1.0533513329525213,
1.8291464594080007
]
] |
[
[
3.64891599863499,
0,
1.033653776225828e-15
],
[
-1.8244579993174952,
3.1600539988575647,
2.2343166743717177e-16
],
[
0,
0,
12.526856
]
] |
[
31,
31,
28,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.825178
| 0
| 0.042246
| 164
| 164
|
[
"Ga",
"Ni",
"S"
] |
mp-21315
|
mp-21315
|
PuNi5
|
# generated using pymatgen
data_PuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89614033
_cell_length_b 4.89614033
_cell_length_c 3.95440600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuNi5
_chemical_formula_sum 'Pu1 Ni5'
_cell_volume 82.09554343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89614033
_cell_length_b 4.89614033
_cell_length_c 3.95440600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuNi5
_chemical_formula_sum 'Pu1 Ni5'
_cell_volume 82.09554715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.954406000000001,
2.826787811044096,
2.190551961636141e-7
],
[
3.9544060000000005,
1.4133939055220477,
2.448070274527599
],
[
1.9772030000000005,
2.1200908582830715,
1.2240352467913973
],
[
1.977203000000001,
2.1200908582830715,
-1.2240349182086028
],
[
1.9772029999999996,
4.7228936827279024e-17,
2.4480701650000003
]
] |
[
[
3.954406,
0,
2.4213753252145443e-16
],
[
1.623382699780748e-15,
4.240181716566144,
-2.448069836417207
],
[
0,
0,
4.896140330000001
]
] |
[
94,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.207066
| 0
| 0
| 191
| 191
|
[
"Ni",
"Pu"
] |
mp-1019535
|
mp-1019535
|
BaAl2(SiO4)2
|
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34500962
_cell_length_b 5.34500962
_cell_length_c 7.96328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 197.02444438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666700 0.33333300 0.70306700 1
Al Al2 1 0.33333300 0.66666700 0.29693300 1
Si Si3 1 0.66666700 0.33333300 0.28647200 1
Si Si4 1 0.33333300 0.66666700 0.71352800 1
O O5 1 0.66666700 0.33333300 0.48741400 1
O O6 1 0.33333300 0.66666700 0.51258600 1
O O7 1 0.56237200 0.98877100 0.79042900 1
O O8 1 0.42640000 0.43762800 0.79042900 1
O O9 1 0.01122900 0.57360000 0.79042900 1
O O10 1 0.43762800 0.01122900 0.20957100 1
O O11 1 0.57360000 0.56237200 0.20957100 1
O O12 1 0.98877100 0.42640000 0.20957100 1
|
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34500962
_cell_length_b 5.34500962
_cell_length_c 7.96328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 197.02443524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666667 0.33333333 0.70306700 1.0
Al Al2 1 0.33333333 0.66666667 0.29693300 1.0
Si Si3 1 0.66666667 0.33333333 0.28647200 1.0
Si Si4 1 0.33333333 0.66666667 0.71352800 1.0
O O5 1 0.66666667 0.33333333 0.48741400 1.0
O O6 1 0.33333333 0.66666667 0.51258600 1.0
O O7 1 0.56237200 0.98877100 0.79042900 1.0
O O8 1 0.42639900 0.43762800 0.79042900 1.0
O O9 1 0.01122900 0.57360100 0.79042900 1.0
O O10 1 0.43762800 0.01122900 0.20957100 1.0
O O11 1 0.57360100 0.56237200 0.20957100 1.0
O O12 1 0.98877100 0.42639900 0.20957100 1.0
|
[
[
0,
0,
0
],
[
6.910214993503621e-16,
3.0859426690751235,
2.3645632926370017
],
[
2.672505001875755,
1.5429713345375617,
5.598725707363001
],
[
6.910214993503621e-16,
3.0859426690751235,
5.682029673592001
],
[
2.672505001875755,
1.5429713345375617,
2.2812593264080006
],
[
6.910214993503621e-16,
3.0859426690751235,
4.081870455354
],
[
2.672505001875755,
1.5429713345375617,
3.8814185446460012
],
[
1.199572577626946,
1.973764302226445,
1.6688744390190002
],
[
3.0358908519908043,
0.0519734464325632,
1.6688744390190013
],
[
3.7820515760095135,
2.603166997125669,
1.668874439019002
],
[
1.4729324242488082,
2.65514970138624,
6.294414560981001
],
[
-0.3633858501150494,
4.576940557180121,
6.294414560981001
],
[
-1.1095465741337587,
2.0257470064870153,
6.294414560981
]
] |
[
[
5.345010003751508,
0,
1.5141181042285871e-15
],
[
-2.6725050018757535,
4.628914003612685,
3.2728744612724053e-16
],
[
0,
0,
7.963289
]
] |
[
56,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.449648
| 4.944
| 0.004654
| 147
| 147
|
[
"Al",
"Ba",
"O",
"Si"
] |
mp-510579
|
mp-510579
|
PrNiSnH
|
# generated using pymatgen
data_PrNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40968300
_cell_length_b 7.28813300
_cell_length_c 8.54189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSnH
_chemical_formula_sum 'Pr4 Ni4 Sn4 H4'
_cell_volume 274.52249620
_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 0.75000000 0.01323300 0.68900200 1
Pr Pr1 1 0.25000000 0.98676700 0.31099800 1
Pr Pr2 1 0.25000000 0.48676700 0.18900200 1
Pr Pr3 1 0.75000000 0.51323300 0.81099800 1
Ni Ni4 1 0.75000000 0.78098000 0.09890400 1
Ni Ni5 1 0.25000000 0.21902000 0.90109600 1
Ni Ni6 1 0.25000000 0.71902000 0.59890400 1
Ni Ni7 1 0.75000000 0.28098000 0.40109600 1
Sn Sn8 1 0.75000000 0.65784200 0.43153600 1
Sn Sn9 1 0.25000000 0.34215800 0.56846400 1
Sn Sn10 1 0.25000000 0.84215800 0.93153600 1
Sn Sn11 1 0.75000000 0.15784200 0.06846400 1
H H12 1 0.25000000 0.43817300 0.91927900 1
H H13 1 0.75000000 0.56182700 0.08072100 1
H H14 1 0.75000000 0.06182700 0.41927900 1
H H15 1 0.25000000 0.93817300 0.58072100 1
|
# generated using pymatgen
data_PrNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40968300
_cell_length_b 7.28813300
_cell_length_c 8.54189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiSnH
_chemical_formula_sum 'Pr4 Ni4 Sn4 H4'
_cell_volume 274.52249620
_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 0.75000000 0.01323300 0.31099800 1.0
Pr Pr1 1 0.25000000 0.98676700 0.68900200 1.0
Pr Pr2 1 0.25000000 0.48676700 0.81099800 1.0
Pr Pr3 1 0.75000000 0.51323300 0.18900200 1.0
Ni Ni4 1 0.75000000 0.78098000 0.90109600 1.0
Ni Ni5 1 0.25000000 0.21902000 0.09890400 1.0
Ni Ni6 1 0.25000000 0.71902000 0.40109600 1.0
Ni Ni7 1 0.75000000 0.28098000 0.59890400 1.0
Sn Sn8 1 0.75000000 0.65784200 0.56846400 1.0
Sn Sn9 1 0.25000000 0.34215800 0.43153600 1.0
Sn Sn10 1 0.25000000 0.84215800 0.06846400 1.0
Sn Sn11 1 0.75000000 0.15784200 0.93153600 1.0
H H12 1 0.25000000 0.43817300 0.08072100 1.0
H H13 1 0.75000000 0.56182700 0.91927900 1.0
H H14 1 0.75000000 0.06182700 0.58072100 1.0
H H15 1 0.25000000 0.93817300 0.41927900 1.0
|
[
[
3.30726225,
0.096443863989,
5.885383427792
],
[
1.1024207499999996,
7.191689136011,
2.6565125722080003
],
[
1.1024207499999998,
3.547622636011,
1.614435427792
],
[
3.3072622499999995,
3.7405103639890003,
6.927460572208
],
[
3.3072622499999995,
5.6918861103400005,
0.8448276819840006
],
[
1.10242075,
1.59624688966,
7.697068318016
],
[
1.1024207499999998,
5.24031338966,
5.115775681984
],
[
3.30726225,
2.04781961034,
3.4261203180160003
],
[
3.3072622499999995,
4.794439988986,
3.686135632256
],
[
1.1024207499999998,
2.4936930110140003,
4.855760367744
],
[
1.1024207499999996,
6.137759511014,
7.957083632256
],
[
3.30726225,
1.150373488986,
0.5848123677440002
],
[
1.1024207499999998,
3.1934631010089998,
7.8523856129839995
],
[
3.3072622499999995,
4.0946698989909995,
0.6895103870160004
],
[
3.30726225,
0.450603398991,
3.581437612984
],
[
1.1024207499999996,
6.837529601009001,
4.960458387016001
]
] |
[
[
4.409683,
0,
2.700152085602249e-16
],
[
-4.4626943751050985e-16,
7.288133,
4.4626943751050985e-16
],
[
0,
0,
8.541896
]
] |
[
59,
59,
59,
59,
28,
28,
28,
28,
50,
50,
50,
50,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.628786
| 0
| 0
| 62
| 62
|
[
"H",
"Ni",
"Pr",
"Sn"
] |
mp-756510
|
mp-756510
|
K4TiO4
|
# generated using pymatgen
data_K4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45478500
_cell_length_b 6.47740977
_cell_length_c 9.69083388
_cell_angle_alpha 71.96098385
_cell_angle_beta 79.93157389
_cell_angle_gamma 66.85187296
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4TiO4
_chemical_formula_sum 'K8 Ti2 O8'
_cell_volume 353.58999622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27781400 0.03782000 0.38253500 1
K K1 1 0.24545700 0.58989500 0.16395400 1
K K2 1 0.22632600 0.48728100 0.56179500 1
K K3 1 0.25603300 0.23532400 0.97299100 1
K K4 1 0.74396700 0.76467600 0.02700900 1
K K5 1 0.77367400 0.51271900 0.43820500 1
K K6 1 0.75454300 0.41010500 0.83604600 1
K K7 1 0.72218600 0.96218000 0.61746500 1
Ti Ti8 1 0.22436100 0.84472800 0.75213200 1
Ti Ti9 1 0.77563900 0.15527200 0.24786800 1
O O10 1 0.05056300 0.14218300 0.65274800 1
O O11 1 0.04579200 0.66502500 0.80743200 1
O O12 1 0.63708700 0.16008300 0.09463500 1
O O13 1 0.54687100 0.28937500 0.37293800 1
O O14 1 0.45312900 0.71062500 0.62706200 1
O O15 1 0.36291300 0.83991700 0.90536500 1
O O16 1 0.95420800 0.33497500 0.19256800 1
O O17 1 0.94943700 0.85781700 0.34725200 1
|
# generated using pymatgen
data_K4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45478500
_cell_length_b 6.47740977
_cell_length_c 9.69083388
_cell_angle_alpha 71.96098385
_cell_angle_beta 79.93157389
_cell_angle_gamma 66.85187296
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4TiO4
_chemical_formula_sum 'K8 Ti2 O8'
_cell_volume 353.58999606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27781400 0.03782000 0.38253500 1.0
K K1 1 0.24545700 0.58989500 0.16395400 1.0
K K2 1 0.22632600 0.48728100 0.56179500 1.0
K K3 1 0.25603300 0.23532400 0.97299100 1.0
K K4 1 0.74396700 0.76467600 0.02700900 1.0
K K5 1 0.77367400 0.51271900 0.43820500 1.0
K K6 1 0.75454300 0.41010500 0.83604600 1.0
K K7 1 0.72218600 0.96218000 0.61746500 1.0
Ti Ti8 1 0.22436100 0.84472800 0.75213200 1.0
Ti Ti9 1 0.77563900 0.15527200 0.24786800 1.0
O O10 1 0.05056300 0.14218300 0.65274800 1.0
O O11 1 0.04579200 0.66502500 0.80743200 1.0
O O12 1 0.63708700 0.16008300 0.09463500 1.0
O O13 1 0.54687100 0.28937500 0.37293800 1.0
O O14 1 0.45312900 0.71062500 0.62706200 1.0
O O15 1 0.36291300 0.83991700 0.90536500 1.0
O O16 1 0.95420800 0.33497500 0.19256800 1.0
O O17 1 0.94943700 0.85781700 0.34725200 1.0
|
[
[
1.8499522251921476,
0.21712952286656223,
4.096443295062356
],
[
2.875443058495002,
3.3866636671435937,
3.049063200002393
],
[
2.5250282267906456,
2.797543390585439,
6.6770601726084475
],
[
2.151961272440035,
1.3510255906676598,
10.190033786771414
],
[
6.4334262147883745,
4.3901040462060115,
2.635076739604887
],
[
6.060359260437765,
2.943586246288232,
6.148050353767854
],
[
5.709944428733408,
2.354465969730077,
9.776047326373908
],
[
6.735435262036263,
5.524000114007109,
8.728667231313946
],
[
3.3096496868442395,
4.849692955897023,
9.23634285818802
],
[
5.275737800384171,
0.8914366809766486,
3.58876766818828
],
[
0.6384163088157816,
0.8162910351596092,
6.667924477695108
],
[
1.7740367992145911,
3.817994736761913,
9.210286720631087
],
[
4.405915874501417,
0.9190572556596479,
1.9571127985667813
],
[
4.120881220913805,
1.6613393886703185,
4.811633498636272
],
[
4.464506266314604,
4.079790248203352,
8.013477027740029
],
[
4.179471612726992,
4.822072381214023,
10.86799772780952
],
[
6.811350688013818,
1.9231349001117581,
3.614823805745214
],
[
7.946971178412628,
4.924838601714062,
6.157186048681194
]
] |
[
[
6.355379177917653,
0,
1.1284524363550916
],
[
2.2300083093107568,
5.741129636873671,
2.00582421002121
],
[
0,
0,
9.69083388
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.387016
| 3.1491
| 0
| 2
| 2
|
[
"K",
"O",
"Ti"
] |
mp-875
|
mp-875
|
AlOs
|
# generated using pymatgen
data_AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01796800
_cell_length_b 3.01796800
_cell_length_c 3.01796800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlOs
_chemical_formula_sum 'Al1 Os1'
_cell_volume 27.48804744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AlOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01796800
_cell_length_b 3.01796800
_cell_length_c 3.01796800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlOs
_chemical_formula_sum 'Al1 Os1'
_cell_volume 27.48804744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.508984,
1.508984,
1.5089840000000003
]
] |
[
[
3.017968,
0,
1.8479724255645697e-16
],
[
-1.8479724255645697e-16,
3.017968,
1.8479724255645697e-16
],
[
0,
0,
3.017968
]
] |
[
13,
76
] |
[
1,
1,
1
] | -0.400839
| 0
| 0.020731
| 221
| 221
|
[
"Al",
"Os"
] |
mp-1225892
|
mp-1225892
|
CsN3
|
# generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10111700
_cell_length_b 5.74174800
_cell_length_c 4.10111700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsN3
_chemical_formula_sum 'Cs1 N3'
_cell_volume 96.57138201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
N N1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.00000000 0.79267700 0.00000000 1
N N3 1 0.00000000 0.20732300 0.00000000 1
|
# generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10111700
_cell_length_b 4.10111700
_cell_length_c 5.74174800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsN3
_chemical_formula_sum 'Cs1 N3'
_cell_volume 96.57138201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
N N1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.00000000 0.00000000 0.20732300 1.0
N N3 1 0.00000000 0.00000000 0.79267700 1.0
|
[
[
2.0505585,
2.0505584999999997,
2.8708740000000006
],
[
0,
0,
0
],
[
-2.511209903489397e-16,
4.101117,
1.1903964206040005
],
[
-2.511209903489398e-16,
4.101117,
4.551351579396001
]
] |
[
[
4.101117,
0,
2.511209903489398e-16
],
[
-2.511209903489398e-16,
4.101117,
2.511209903489398e-16
],
[
0,
0,
5.741748
]
] |
[
55,
7,
7,
7
] |
[
1,
1,
1
] | -0.406828
| 3.79
| 0.011295
| 123
| 123
|
[
"Cs",
"N"
] |
mp-1264781
|
mp-1264781
|
Ca2AlCuO5
|
# generated using pymatgen
data_Ca2AlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30152880
_cell_length_b 8.30152880
_cell_length_c 8.30152880
_cell_angle_alpha 142.94941088
_cell_angle_beta 140.39293728
_cell_angle_gamma 55.35162693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCuO5
_chemical_formula_sum 'Ca4 Al2 Cu2 O10'
_cell_volume 218.14939982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42079000 0.90026300 0.53706100 1
Ca Ca1 1 0.13679800 0.61627100 0.53706100 1
Ca Ca2 1 0.57921000 0.11627100 0.47947300 1
Ca Ca3 1 0.86320200 0.40026300 0.47947300 1
Al Al4 1 0.82709100 0.78889200 0.11598200 1
Al Al5 1 0.17290900 0.28889200 0.96180100 1
Cu Cu6 1 0.50000000 0.49798700 0.99798700 1
Cu Cu7 1 0.00000000 0.99798700 0.99798700 1
O O8 1 0.89261400 0.12380500 0.51641900 1
O O9 1 0.10738600 0.62380500 0.23119100 1
O O10 1 0.42475800 0.31855700 0.03745500 1
O O11 1 0.57524200 0.61269600 0.89379800 1
O O12 1 0.78110200 0.81855700 0.89379800 1
O O13 1 0.21889800 0.11269600 0.03745500 1
O O14 1 0.76898100 0.26620900 0.00159900 1
O O15 1 0.23101900 0.23261800 0.49722800 1
O O16 1 0.23538900 0.73261800 0.00159900 1
O O17 1 0.76461100 0.76620900 0.49722800 1
|
# generated using pymatgen
data_Ca2AlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27517800
_cell_length_b 5.62504800
_cell_length_c 14.70349801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCuO5
_chemical_formula_sum 'Ca8 Al4 Cu4 O20'
_cell_volume 436.29880044
_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 0.99173350 0.02879450 0.89199550 1.0
Ca Ca1 1 0.99173350 0.02879450 0.60800450 1.0
Ca Ca2 1 0.49173350 0.47120550 0.60800450 1.0
Ca Ca3 1 0.49173350 0.47120550 0.89199550 1.0
Ca Ca4 1 0.49173350 0.52879450 0.39199550 1.0
Ca Ca5 1 0.49173350 0.52879450 0.10800450 1.0
Ca Ca6 1 0.99173350 0.97120550 0.10800450 1.0
Ca Ca7 1 0.99173350 0.97120550 0.39199550 1.0
Al Al8 1 0.96110900 0.57709100 0.75000000 1.0
Al Al9 1 0.46110900 0.92290900 0.75000000 1.0
Al Al10 1 0.46110900 0.07709100 0.25000000 1.0
Al Al11 1 0.96110900 0.42290900 0.25000000 1.0
Cu Cu12 1 0.50201350 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00201350 0.50000000 0.00000000 1.0
Cu Cu14 1 0.00201350 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50201350 0.00000000 0.50000000 1.0
O O16 1 0.62619550 0.64261450 0.75000000 1.0
O O17 1 0.12619550 0.85738550 0.75000000 1.0
O O18 1 0.53437350 0.07182850 0.85292950 1.0
O O19 1 0.03437350 0.42817150 0.64707050 1.0
O O20 1 0.03437350 0.42817150 0.85292950 1.0
O O21 1 0.53437350 0.07182850 0.64707050 1.0
O O22 1 0.25058700 0.75218600 0.51679500 1.0
O O23 1 0.75058700 0.74781400 0.98320500 1.0
O O24 1 0.25058700 0.75218600 0.98320500 1.0
O O25 1 0.75058700 0.74781400 0.51679500 1.0
O O26 1 0.12619550 0.14261450 0.25000000 1.0
O O27 1 0.62619550 0.35738550 0.25000000 1.0
O O28 1 0.03437350 0.57182850 0.35292950 1.0
O O29 1 0.53437350 0.92817150 0.14707050 1.0
O O30 1 0.53437350 0.92817150 0.35292950 1.0
O O31 1 0.03437350 0.57182850 0.14707050 1.0
O O32 1 0.75058700 0.25218600 0.01679500 1.0
O O33 1 0.25058700 0.24781400 0.48320500 1.0
O O34 1 0.75058700 0.25218600 0.48320500 1.0
O O35 1 0.25058700 0.24781400 0.01679500 1.0
|
[
[
0.2116917391455409,
3.043003779746982,
0.4944954349062433
],
[
1.4508193234644016,
4.53501657202941,
4.1924312234653325
],
[
4.234256833213481,
2.2107103822097907,
4.197531466109451
],
[
2.99512924889462,
0.7186975899273624,
0.4995956775503629
],
[
1.334567901501081,
0.9084144620297835,
3.3370410774111408
],
[
3.417738163427682,
4.345299699926989,
1.2523213264361877
],
[
2.1715554054856714,
2.6268570809783864,
6.514007612482324
],
[
4.9917679462064415,
1.1502511387549863e-16,
-1.6726730022979193
],
[
3.05159524930634,
0.56417534899589,
2.9005878279102877
],
[
0.049239405571170944,
4.689538812960883,
2.2421683055202237
],
[
2.697267415589179,
3.022157041952338,
0.3186392215715918
],
[
1.3221195259866445,
2.231557120004435,
4.5163226338162215
],
[
0.42390125044409094,
1.1500275226240144,
1.8357562129292224
],
[
3.5954856911317323,
4.103686639332759,
2.999205642458593
],
[
1.0159911739323828,
1.2137077919810917,
7.192530570805749
],
[
0.8404715552977221,
4.040006369975681,
-1.6328024652646955
],
[
3.344185510293513,
4.01704763908793,
-2.4624911840963075
],
[
3.514113862306137,
1.2366665228688432,
6.346172404960588
]
] |
[
[
5.001836643369544,
0,
-1.6760468846767738
],
[
-0.6385884380719953,
5.253714161956773,
-1.9057432551162856
],
[
0,
0,
8.3015288
]
] |
[
20,
20,
20,
20,
13,
13,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.688203
| 0
| 0.063943
| 46
| 46
|
[
"Al",
"Ca",
"Cu",
"O"
] |
mp-610917
|
mp-610917
|
O2
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20527610
_cell_length_b 4.20527610
_cell_length_c 4.20527645
_cell_angle_alpha 46.89121879
_cell_angle_beta 46.89121879
_cell_angle_gamma 46.89121205
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O2
_cell_volume 36.22365456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.94495400 0.94495400 0.94495400 1
O O1 1 0.05504600 0.05504600 0.05504600 1
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34637630
_cell_length_b 3.34637630
_cell_length_c 11.20555343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O6
_cell_volume 108.67095727
_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
O O0 1 0.00000000 0.00000000 0.94495400 1.0
O O1 1 0.33333333 0.66666667 0.72171267 1.0
O O2 1 0.66666667 0.33333333 0.27828733 1.0
O O3 1 0.00000000 0.00000000 0.05504600 1.0
O O4 1 0.33333333 0.66666667 0.61162067 1.0
O O5 1 0.66666667 0.33333333 0.38837933 1.0
|
[
[
4.078824358759863,
2.6512871653988945,
3.2107708773525268
],
[
0.23760200565561435,
0.154444293909066,
3.657407613331387
]
] |
[
[
3.070093561616969,
0,
1.3314510203419563
],
[
1.2463328027985083,
2.8057314593079608,
1.3314510203419563
],
[
0,
0,
4.20527645
]
] |
[
8,
8
] |
[
1,
1,
1
] | 0.012109
| 1.3136
| 0.012109
| 166
| 166
|
[
"O"
] |
mp-1186267
|
mp-1186267
|
Nd3Er
|
# generated using pymatgen
data_Nd3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34322664
_cell_length_b 7.34322664
_cell_length_c 5.96212900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000576
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Er
_chemical_formula_sum 'Nd6 Er2'
_cell_volume 278.42346863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16841300 0.33682700 0.25000000 1
Nd Nd1 1 0.66317300 0.83158700 0.25000000 1
Nd Nd2 1 0.16841300 0.83158700 0.25000000 1
Nd Nd3 1 0.83158700 0.66317300 0.75000000 1
Nd Nd4 1 0.33682700 0.16841300 0.75000000 1
Nd Nd5 1 0.83158700 0.16841300 0.75000000 1
Er Er6 1 0.33333300 0.66666700 0.75000000 1
Er Er7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Nd3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34322664
_cell_length_b 7.34322664
_cell_length_c 5.96212900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Er
_chemical_formula_sum 'Nd6 Er2'
_cell_volume 278.42348484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16841350 0.33682700 0.25000000 1.0
Nd Nd1 1 0.66317300 0.83158650 0.25000000 1.0
Nd Nd2 1 0.16841350 0.83158650 0.25000000 1.0
Nd Nd3 1 0.83158650 0.66317300 0.75000000 1.0
Nd Nd4 1 0.33682700 0.16841350 0.75000000 1.0
Nd Nd5 1 0.83158650 0.16841350 0.75000000 1.0
Er Er6 1 0.33333333 0.66666667 0.75000000 1.0
Er Er7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.471596750000002,
5.288411371156093,
-1.8165632029407681
],
[
4.471596750000001,
2.14202451085983,
0.000003886953116430375
],
[
4.471596750000002,
5.288411371156093,
1.816571609465632
],
[
1.4905322500000004,
1.071009075719691,
5.4881771622594595
],
[
1.490532250000001,
4.217395936015955,
3.6716100723655742
],
[
1.4905322499999998,
1.071009075719691,
1.855042349853059
],
[
1.490532250000001,
4.239613631250524,
4.2621246000401206e-7
],
[
4.471596750000001,
2.1198068156252625,
3.671613533106231
]
] |
[
[
5.962129,
0,
3.650751097976805e-16
],
[
2.4347478066224664e-15,
6.359420446875785,
-3.67161268068131
],
[
0,
0,
7.343226640000001
]
] |
[
60,
60,
60,
60,
60,
60,
68,
68
] |
[
1,
1,
1
] | 0.02689
| 0
| 0.02689
| 194
| 194
|
[
"Er",
"Nd"
] |
mp-1077950
|
mp-1077950
|
Tl2Pd3S2
|
# generated using pymatgen
data_Tl2Pd3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84613674
_cell_length_b 5.84613674
_cell_length_c 5.84613684
_cell_angle_alpha 61.55294275
_cell_angle_beta 61.55294275
_cell_angle_gamma 61.55293761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pd3S2
_chemical_formula_sum 'Tl2 Pd3 S2'
_cell_volume 146.20690721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.00000000 1
Pd Pd4 1 0.00000000 0.50000000 0.00000000 1
S S5 1 0.72089800 0.72089800 0.72089800 1
S S6 1 0.27910200 0.27910200 0.27910200 1
|
# generated using pymatgen
data_Tl2Pd3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98282025
_cell_length_b 5.98282025
_cell_length_c 14.14967912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pd3S2
_chemical_formula_sum 'Tl6 Pd9 S6'
_cell_volume 438.62070891
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl2 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl3 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl4 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd6 1 0.16666667 0.33333333 0.83333333 1.0
Pd Pd7 1 0.33333333 0.16666667 0.16666667 1.0
Pd Pd8 1 0.83333333 0.16666667 0.16666667 1.0
Pd Pd9 1 0.83333333 0.66666667 0.16666667 1.0
Pd Pd10 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd12 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd13 1 0.66666667 0.83333333 0.83333333 1.0
Pd Pd14 1 0.16666667 0.83333333 0.83333333 1.0
S S15 1 0.33333333 0.66666667 0.38756467 1.0
S S16 1 0.33333333 0.66666667 0.94576867 1.0
S S17 1 0.00000000 0.00000000 0.72089800 1.0
S S18 1 0.00000000 0.00000000 0.27910200 1.0
S S19 1 0.66666667 0.33333333 0.05423133 1.0
S S20 1 0.66666667 0.33333333 0.61243533 1.0
|
[
[
0,
0,
0
],
[
3.3993887396338702,
2.432673340033842,
5.707855238011916
],
[
0,
0,
2.92306842
],
[
0.8292585308212466,
2.4326733400338423,
1.392393409005959
],
[
4.228647270455117,
4.865346680067685,
4.177180227017876
],
[
1.8975523920185846,
1.3579279891002507,
3.1861476252792036
],
[
4.901225087249156,
3.5074186909674334,
8.22956285074463
]
] |
[
[
5.140260417625248,
0,
2.7847868180119177
],
[
1.6585170616424931,
4.865346680067685,
2.7847868180119177
],
[
0,
0,
5.84613684
]
] |
[
81,
81,
46,
46,
46,
16,
16
] |
[
1,
1,
1
] | -0.493224
| 0
| 0
| 166
| 166
|
[
"Pd",
"S",
"Tl"
] |
mp-1183826
|
mp-1183826
|
DyLuCd2
|
# generated using pymatgen
data_DyLuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25240756
_cell_length_b 5.25240756
_cell_length_c 5.25240756
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuCd2
_chemical_formula_sum 'Dy1 Lu1 Cd2'
_cell_volume 102.46139261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyLuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42802601
_cell_length_b 7.42802601
_cell_length_c 7.42802601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuCd2
_chemical_formula_sum 'Dy4 Lu4 Cd8'
_cell_volume 409.84557150
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0324789186596255,
2.144286407189471,
5.252407559999999
],
[
0,
0,
0
],
[
1.5162394593298127,
1.0721432035947354,
2.62620378
],
[
4.548718377989438,
3.216429610784206,
7.878611339999999
]
] |
[
[
4.548718377989439,
0,
2.6262037799999995
],
[
1.516239459329812,
4.2885728143789414,
2.6262037799999995
],
[
0,
0,
5.25240756
]
] |
[
66,
71,
48,
48
] |
[
1,
1,
1
] | -0.307307
| 0
| 0.003907
| 225
| 225
|
[
"Cd",
"Dy",
"Lu"
] |
mp-1187755
|
mp-1187755
|
UAl3
|
# generated using pymatgen
data_UAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17750006
_cell_length_b 6.17750006
_cell_length_c 4.64548800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000063
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl3
_chemical_formula_sum 'U2 Al6'
_cell_volume 153.52796306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.33333300 0.66666700 0.75000000 1
U U1 1 0.66666700 0.33333300 0.25000000 1
Al Al2 1 0.15260500 0.30521000 0.25000000 1
Al Al3 1 0.69479000 0.84739500 0.25000000 1
Al Al4 1 0.15260500 0.84739500 0.25000000 1
Al Al5 1 0.84739500 0.69479000 0.75000000 1
Al Al6 1 0.30521000 0.15260500 0.75000000 1
Al Al7 1 0.84739500 0.15260500 0.75000000 1
|
# generated using pymatgen
data_UAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17750006
_cell_length_b 6.17750006
_cell_length_c 4.64548800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl3
_chemical_formula_sum 'U2 Al6'
_cell_volume 153.52796409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.33333333 0.66666667 0.75000000 1.0
U U1 1 0.66666667 0.33333333 0.25000000 1.0
Al Al2 1 0.15260500 0.30521000 0.25000000 1.0
Al Al3 1 0.69479000 0.84739500 0.25000000 1.0
Al Al4 1 0.15260500 0.84739500 0.25000000 1.0
Al Al5 1 0.84739500 0.69479000 0.75000000 1.0
Al Al6 1 0.30521000 0.15260500 0.75000000 1.0
Al Al7 1 0.84739500 0.15260500 0.75000000 1.0
|
[
[
1.1613720000000014,
3.5665812999182087,
3.921661058526686e-8
],
[
3.484116000000001,
1.7832906499591044,
3.0887500496083047
],
[
3.484116000000002,
4.533454740966285,
-1.6746738851676097
],
[
3.4841160000000007,
1.6328344178220544,
1.7953952487589528e-8
],
[
3.484116000000002,
4.533454740966285,
1.6746739848634897
],
[
1.1613720000000003,
0.8164172089110265,
4.763423973992525
],
[
1.1613720000000014,
3.717037532055258,
3.088750070870963
],
[
1.1613720000000003,
0.8164172089110265,
1.4140761039614258
]
] |
[
[
4.645488,
0,
2.84454100483872e-16
],
[
2.0482352290567563e-15,
5.349871949877312,
-3.0887499711750834
],
[
0,
0,
6.177500059999999
]
] |
[
92,
92,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.100059
| 0
| 0.049227
| 194
| 194
|
[
"Al",
"U"
] |
mp-1208560
|
mp-1208560
|
TaTlCl6
|
# generated using pymatgen
data_TaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96613724
_cell_length_b 6.96613724
_cell_length_c 12.51991874
_cell_angle_alpha 79.40092853
_cell_angle_beta 79.40092853
_cell_angle_gamma 55.52735059
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlCl6
_chemical_formula_sum 'Ta2 Tl2 Cl12'
_cell_volume 489.92593139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1
Ta Ta1 1 0.00000000 0.50000000 0.00000000 1
Tl Tl2 1 0.88147100 0.11852900 0.75000000 1
Tl Tl3 1 0.11852900 0.88147100 0.25000000 1
Cl Cl4 1 0.46289700 0.70032400 0.60341100 1
Cl Cl5 1 0.53710300 0.29967600 0.39658900 1
Cl Cl6 1 0.29967600 0.53710300 0.89658900 1
Cl Cl7 1 0.70032400 0.46289700 0.10341100 1
Cl Cl8 1 0.37072300 0.20084700 0.65902700 1
Cl Cl9 1 0.62927700 0.79915300 0.34097300 1
Cl Cl10 1 0.79915200 0.62927700 0.84097300 1
Cl Cl11 1 0.20084700 0.37072300 0.15902700 1
Cl Cl12 1 0.79583300 0.89407700 0.04020400 1
Cl Cl13 1 0.20416700 0.10592300 0.95979600 1
Cl Cl14 1 0.10592300 0.20416700 0.45979600 1
Cl Cl15 1 0.89407700 0.79583300 0.54020400 1
|
# generated using pymatgen
data_TaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32834200
_cell_length_b 6.49001200
_cell_length_c 12.51991874
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.99730291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlCl6
_chemical_formula_sum 'Ta4 Tl4 Cl24'
_cell_volume 979.85186227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.50000000 1.0
Ta Ta1 1 0.75000000 0.75000000 0.00000000 1.0
Ta Ta2 1 0.25000000 0.75000000 0.50000000 1.0
Ta Ta3 1 0.25000000 0.25000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.11852900 0.25000000 1.0
Tl Tl5 1 0.00000000 0.88147100 0.75000000 1.0
Tl Tl6 1 0.50000000 0.61852900 0.25000000 1.0
Tl Tl7 1 0.50000000 0.38147100 0.75000000 1.0
Cl Cl8 1 0.58161050 0.11871350 0.39658900 1.0
Cl Cl9 1 0.91838950 0.38128650 0.60341100 1.0
Cl Cl10 1 0.91838950 0.61871350 0.10341100 1.0
Cl Cl11 1 0.58161050 0.88128650 0.89658900 1.0
Cl Cl12 1 0.78578500 0.41506200 0.34097300 1.0
Cl Cl13 1 0.71421500 0.08493800 0.65902700 1.0
Cl Cl14 1 0.71421500 0.91506200 0.15902700 1.0
Cl Cl15 1 0.78578500 0.58493800 0.84097300 1.0
Cl Cl16 1 0.84495500 0.04912200 0.95979600 1.0
Cl Cl17 1 0.65504500 0.45087800 0.04020400 1.0
Cl Cl18 1 0.65504500 0.54912200 0.54020400 1.0
Cl Cl19 1 0.84495500 0.95087800 0.45979600 1.0
Cl Cl20 1 0.08161050 0.61871350 0.39658900 1.0
Cl Cl21 1 0.41838950 0.88128650 0.60341100 1.0
Cl Cl22 1 0.41838950 0.11871350 0.10341100 1.0
Cl Cl23 1 0.08161050 0.38128650 0.89658900 1.0
Cl Cl24 1 0.28578500 0.91506200 0.34097300 1.0
Cl Cl25 1 0.21421500 0.58493800 0.65902700 1.0
Cl Cl26 1 0.21421500 0.41506200 0.15902700 1.0
Cl Cl27 1 0.28578500 0.08493800 0.84097300 1.0
Cl Cl28 1 0.34495500 0.54912200 0.95979600 1.0
Cl Cl29 1 0.15504500 0.95087800 0.04020400 1.0
Cl Cl30 1 0.15504500 0.04912200 0.54020400 1.0
Cl Cl31 1 0.34495500 0.45087800 0.45979600 1.0
|
[
[
1.6225029998193594,
3.0147646979409406,
5.619299676203879
],
[
-1.622502999819363,
3.0147646979409406,
-0.6406596937961222
],
[
0.7692546322623562,
0,
9.389939055
],
[
5.720757367015088,
0,
3.129979685000001
],
[
0.7704520394762202,
5.045383578356645,
6.482475530992089
],
[
2.4745539601624986,
0.9841458175252369,
4.756123821415668
],
[
4.015458039114945,
0.9841458175252369,
11.016083191415667
],
[
-0.7704520394762253,
5.045383578356645,
0.2225161609920896
],
[
2.6937573604440934,
2.5832312790776744,
7.702008822239836
],
[
0.5512486391946259,
3.4462981168042064,
3.536590530167922
],
[
-0.55124539418863,
3.4463041463336044,
9.796548618848533
],
[
3.7962546388333487,
2.5832312790776744,
1.4420494522398348
],
[
0.3188023694285063,
1.8696967703690137,
0.106026484124481
],
[
2.9262036302102135,
4.159832625512869,
11.132572868283274
],
[
3.563808369067227,
4.159832625512869,
4.8726134982832745
],
[
-0.3188023694285077,
1.8696967703690124,
6.3659858541244825
]
] |
[
[
6.490011999277445,
0,
3.9739862106715186e-16
],
[
-3.245005999638726,
6.029529395881881,
-1.2813193875922446
],
[
0,
0,
12.51991874
]
] |
[
73,
73,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.746012
| 2.7749
| 0
| 15
| 15
|
[
"Cl",
"Ta",
"Tl"
] |
mp-504778
|
mp-504778
|
NaMoF6
|
# generated using pymatgen
data_NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00001034
_cell_length_b 6.00001034
_cell_length_c 6.00001034
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMoF6
_chemical_formula_sum 'Na1 Mo1 F6'
_cell_volume 152.73585453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.22706500 0.77293500 0.22706500 1
F F3 1 0.22706500 0.77293500 0.77293500 1
F F4 1 0.77293500 0.22706500 0.22706500 1
F F5 1 0.77293500 0.77293500 0.22706500 1
F F6 1 0.22706500 0.22706500 0.77293500 1
F F7 1 0.77293500 0.22706500 0.77293500 1
|
# generated using pymatgen
data_NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48529600
_cell_length_b 8.48529600
_cell_length_c 8.48529600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMoF6
_chemical_formula_sum 'Na4 Mo4 F24'
_cell_volume 610.94341751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.50000000 0.72706500 1.0
F F9 1 0.00000000 0.77293500 0.00000000 1.0
F F10 1 0.00000000 0.22706500 0.00000000 1.0
F F11 1 0.77293500 0.00000000 0.00000000 1.0
F F12 1 0.72706500 0.50000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.27293500 1.0
F F14 1 0.00000000 0.00000000 0.22706500 1.0
F F15 1 0.00000000 0.27293500 0.50000000 1.0
F F16 1 0.00000000 0.72706500 0.50000000 1.0
F F17 1 0.77293500 0.50000000 0.50000000 1.0
F F18 1 0.72706500 0.00000000 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.77293500 1.0
F F20 1 0.50000000 0.50000000 0.22706500 1.0
F F21 1 0.50000000 0.77293500 0.50000000 1.0
F F22 1 0.50000000 0.22706500 0.50000000 1.0
F F23 1 0.27293500 0.00000000 0.50000000 1.0
F F24 1 0.22706500 0.50000000 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.77293500 1.0
F F26 1 0.50000000 0.00000000 0.72706500 1.0
F F27 1 0.50000000 0.27293500 0.00000000 1.0
F F28 1 0.50000000 0.72706500 0.00000000 1.0
F F29 1 0.27293500 0.50000000 0.00000000 1.0
F F30 1 0.22706500 0.00000000 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.27293500 1.0
|
[
[
3.464107584939539,
2.4494939640705007,
6.000010339999999
],
[
0,
0,
0
],
[
2.5186313812440657,
3.786599234237665,
7.637623162147899
],
[
4.409583788635012,
1.1123886939033358,
7.637623162147898
],
[
2.5186313812440657,
3.786599234237665,
4.3623975178520995
],
[
5.355059992330484,
3.786599234237665,
6.000010339999998
],
[
1.5731551775485921,
1.1123886939033358,
6.0000103399999976
],
[
4.409583788635012,
1.1123886939033358,
4.362397517852099
]
] |
[
[
5.196161377409307,
0,
3.000005169999999
],
[
1.7320537924697677,
4.898987928141002,
3.00000517
],
[
0,
0,
6.000010339999998
]
] |
[
11,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.745477
| 0
| 0
| 225
| 225
|
[
"F",
"Mo",
"Na"
] |
mp-1187653
|
mp-1187653
|
YbCd3
|
# generated using pymatgen
data_YbCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60227486
_cell_length_b 6.60227486
_cell_length_c 5.17743200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000862
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCd3
_chemical_formula_sum 'Yb2 Cd6'
_cell_volume 195.44843562
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Yb Yb1 1 0.66666700 0.33333300 0.25000000 1
Cd Cd2 1 0.16331900 0.32663800 0.25000000 1
Cd Cd3 1 0.67336200 0.83668100 0.25000000 1
Cd Cd4 1 0.16331900 0.83668100 0.25000000 1
Cd Cd5 1 0.83668100 0.67336200 0.75000000 1
Cd Cd6 1 0.32663800 0.16331900 0.75000000 1
Cd Cd7 1 0.83668100 0.16331900 0.75000000 1
|
# generated using pymatgen
data_YbCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60227486
_cell_length_b 6.60227486
_cell_length_c 5.17743200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCd3
_chemical_formula_sum 'Yb2 Cd6'
_cell_volume 195.44845259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.25000000 1.0
Cd Cd2 1 0.16331900 0.32663800 0.25000000 1.0
Cd Cd3 1 0.67336200 0.83668100 0.25000000 1.0
Cd Cd4 1 0.16331900 0.83668100 0.25000000 1.0
Cd Cd5 1 0.83668100 0.67336200 0.75000000 1.0
Cd Cd6 1 0.32663800 0.16331900 0.75000000 1.0
Cd Cd7 1 0.83668100 0.16331900 0.75000000 1.0
|
[
[
1.2943580000000015,
3.8118248365865357,
5.734790904635638e-7
],
[
3.8830740000000006,
1.9059124182932679,
3.3011377167395457
],
[
3.8830740000000015,
4.783922124150089,
-1.683721318480901
],
[
3.8830740000000006,
1.8676302614594291,
2.809800951714541e-7
],
[
3.8830740000000015,
4.783922124150089,
1.683722757938079
],
[
1.2943580000000003,
0.9338151307297139,
4.984859608699537
],
[
1.2943580000000015,
3.850106993420374,
3.3011380092385414
],
[
1.2943580000000003,
0.9338151307297146,
1.6174155322805575
]
] |
[
[
5.177432,
0,
3.170262763301539e-16
],
[
2.1890749882721317e-15,
5.717737254879803,
-3.3011365697813635
],
[
0,
0,
6.60227486
]
] |
[
70,
70,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.296609
| 0
| 0
| 194
| 194
|
[
"Cd",
"Yb"
] |
mp-8680
|
mp-8680
|
Ce(BIr)2
|
# generated using pymatgen
data_Ce(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10407154
_cell_length_b 6.12979554
_cell_length_c 5.58036170
_cell_angle_alpha 74.53091079
_cell_angle_beta 56.26337159
_cell_angle_gamma 49.20571762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BIr)2
_chemical_formula_sum 'Ce2 B4 Ir4'
_cell_volume 151.19489476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.06970500 0.43029500 0.06970500 1
B B3 1 0.81970500 0.18029500 0.81970500 1
B B4 1 0.43029500 0.06970500 0.43029500 1
B B5 1 0.18029500 0.81970500 0.18029500 1
Ir Ir6 1 0.37966800 0.37966800 0.12033200 1
Ir Ir7 1 0.12966800 0.12966800 0.87033200 1
Ir Ir8 1 0.87033200 0.87033200 0.12966800 1
Ir Ir9 1 0.12033200 0.12033200 0.37966800 1
|
# generated using pymatgen
data_Ce(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04102600
_cell_length_b 9.38444200
_cell_length_c 10.66787600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BIr)2
_chemical_formula_sum 'Ce8 B16 Ir16'
_cell_volume 604.77957872
_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
Ce Ce0 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce2 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce4 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce7 1 0.00000000 0.50000000 0.00000000 1.0
B B8 1 0.25000000 0.06970500 0.25000000 1.0
B B9 1 0.50000000 0.31970500 0.00000000 1.0
B B10 1 0.25000000 0.43029500 0.25000000 1.0
B B11 1 0.50000000 0.68029500 0.00000000 1.0
B B12 1 0.25000000 0.56970500 0.75000000 1.0
B B13 1 0.50000000 0.81970500 0.50000000 1.0
B B14 1 0.25000000 0.93029500 0.75000000 1.0
B B15 1 0.50000000 0.18029500 0.50000000 1.0
B B16 1 0.75000000 0.06970500 0.75000000 1.0
B B17 1 0.00000000 0.31970500 0.50000000 1.0
B B18 1 0.75000000 0.43029500 0.75000000 1.0
B B19 1 0.00000000 0.68029500 0.50000000 1.0
B B20 1 0.75000000 0.56970500 0.25000000 1.0
B B21 1 0.00000000 0.81970500 0.00000000 1.0
B B22 1 0.75000000 0.93029500 0.25000000 1.0
B B23 1 0.00000000 0.18029500 0.00000000 1.0
Ir Ir24 1 0.25000000 0.25000000 0.37966800 1.0
Ir Ir25 1 0.00000000 0.00000000 0.12966800 1.0
Ir Ir26 1 0.50000000 0.00000000 0.37033200 1.0
Ir Ir27 1 0.25000000 0.25000000 0.12033200 1.0
Ir Ir28 1 0.25000000 0.75000000 0.87966800 1.0
Ir Ir29 1 0.00000000 0.50000000 0.62966800 1.0
Ir Ir30 1 0.50000000 0.50000000 0.87033200 1.0
Ir Ir31 1 0.25000000 0.75000000 0.62033200 1.0
Ir Ir32 1 0.75000000 0.25000000 0.87966800 1.0
Ir Ir33 1 0.50000000 0.00000000 0.62966800 1.0
Ir Ir34 1 0.00000000 0.00000000 0.87033200 1.0
Ir Ir35 1 0.75000000 0.25000000 0.62033200 1.0
Ir Ir36 1 0.75000000 0.75000000 0.37966800 1.0
Ir Ir37 1 0.50000000 0.50000000 0.12966800 1.0
Ir Ir38 1 0.00000000 0.50000000 0.37033200 1.0
Ir Ir39 1 0.75000000 0.75000000 0.12033200 1.0
|
[
[
3.3313454782365413,
1.1465509862296417,
1.5765122713731912
],
[
1.2844807266028397,
2.293101972459282,
-1.4883854982602298
],
[
-2.238541946614056,
4.266522598938017,
1.576512272370713
],
[
3.90205230828705,
0.8268696402490926,
-1.488385498729017
],
[
0.7137738965523299,
2.6127833184398317,
1.576512271841977
],
[
-1.333090855081372,
3.7593343046694723,
-1.4883854977914455
],
[
-0.42927193131658853,
4.034336851818624,
2.78019698669097
],
[
0.333112093714274,
0.5946838931297005,
1.2036847145846243
],
[
2.235849359491405,
3.991520051788865,
1.9493398288949129
],
[
-1.0954961187451366,
2.844969065559223,
0.3728275575217209
]
] |
[
[
5.378210229870243,
0,
-1.488385498993385
],
[
-2.809248776664565,
4.586203944918565,
-1.4883854975270776
],
[
0,
0,
6.129795539999999
]
] |
[
58,
58,
5,
5,
5,
5,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.717613
| 0
| 0
| 70
| 70
|
[
"B",
"Ce",
"Ir"
] |
mp-3019
|
mp-3019
|
Tl4SnTe3
|
# generated using pymatgen
data_Tl4SnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19877092
_cell_length_b 9.19877092
_cell_length_c 9.19877092
_cell_angle_alpha 121.84672528
_cell_angle_beta 121.84672528
_cell_angle_gamma 86.83007360
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4SnTe3
_chemical_formula_sum 'Tl8 Sn2 Te6'
_cell_volume 534.14227252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.48722000 0.98722000 0.79122500 1
Tl Tl1 1 0.51278000 0.01278000 0.20877500 1
Tl Tl2 1 0.98722000 0.19599400 0.50000000 1
Tl Tl3 1 0.69599400 0.48722000 0.50000000 1
Tl Tl4 1 0.01278000 0.80400600 0.50000000 1
Tl Tl5 1 0.30400600 0.51278000 0.50000000 1
Tl Tl6 1 0.80400600 0.30400600 0.79122500 1
Tl Tl7 1 0.19599400 0.69599400 0.20877500 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
Te Te10 1 0.83401300 0.33401300 0.16802500 1
Te Te11 1 0.66598700 0.83401300 0.50000000 1
Te Te12 1 0.33401300 0.16598700 0.50000000 1
Te Te13 1 0.75000000 0.75000000 0.00000000 1
Te Te14 1 0.25000000 0.25000000 0.00000000 1
Te Te15 1 0.16598700 0.66598700 0.83197500 1
|
# generated using pymatgen
data_Tl4SnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94082000
_cell_length_b 8.94082000
_cell_length_c 13.36387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4SnTe3
_chemical_formula_sum 'Tl16 Sn4 Te12'
_cell_volume 1068.28454432
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.14561250 0.64561250 0.15839250 1.0
Tl Tl1 1 0.35438750 0.85438750 0.34160750 1.0
Tl Tl2 1 0.64561250 0.85438750 0.15839250 1.0
Tl Tl3 1 0.35438750 0.14561250 0.15839250 1.0
Tl Tl4 1 0.85438750 0.64561250 0.34160750 1.0
Tl Tl5 1 0.14561250 0.35438750 0.34160750 1.0
Tl Tl6 1 0.64561250 0.14561250 0.34160750 1.0
Tl Tl7 1 0.85438750 0.35438750 0.15839250 1.0
Tl Tl8 1 0.64561250 0.14561250 0.65839250 1.0
Tl Tl9 1 0.85438750 0.35438750 0.84160750 1.0
Tl Tl10 1 0.14561250 0.35438750 0.65839250 1.0
Tl Tl11 1 0.85438750 0.64561250 0.65839250 1.0
Tl Tl12 1 0.35438750 0.14561250 0.84160750 1.0
Tl Tl13 1 0.64561250 0.85438750 0.84160750 1.0
Tl Tl14 1 0.14561250 0.64561250 0.84160750 1.0
Tl Tl15 1 0.35438750 0.85438750 0.65839250 1.0
Sn Sn16 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn17 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn18 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn19 1 0.00000000 0.00000000 0.00000000 1.0
Te Te20 1 0.83401250 0.33401250 0.50000000 1.0
Te Te21 1 0.66598750 0.83401250 0.50000000 1.0
Te Te22 1 0.33401250 0.16598750 0.50000000 1.0
Te Te23 1 0.50000000 0.50000000 0.25000000 1.0
Te Te24 1 0.00000000 0.00000000 0.25000000 1.0
Te Te25 1 0.66598750 0.16598750 0.00000000 1.0
Te Te26 1 0.33401250 0.83401250 0.00000000 1.0
Te Te27 1 0.16598750 0.33401250 0.00000000 1.0
Te Te28 1 0.83401250 0.66598750 0.00000000 1.0
Te Te29 1 0.00000000 0.00000000 0.75000000 1.0
Te Te30 1 0.50000000 0.50000000 0.75000000 1.0
Te Te31 1 0.16598750 0.66598750 0.50000000 1.0
|
[
[
2.1255465734115875,
5.172007692752528,
1.1436084552271224
],
[
3.272361514617329,
2.2590912271427706,
-0.6349400420535398
],
[
6.5369750445244295,
3.6205800157513877,
-0.12178829456998123
],
[
4.964963863680121,
1.4564508017059585,
2.408995498083049
],
[
-1.1390669564955134,
3.8105189041439114,
0.630456707743562
],
[
0.43294422434879604,
5.974648118189339,
-1.9003270849094678
],
[
6.251632728706962,
0.09497687529518203,
-0.6349303344095206
],
[
-0.853724640678044,
7.336122044600116,
1.1435987475831029
],
[
0,
0,
0
],
[
2.698954044014458,
3.715549459947649,
4.85371966658679
],
[
4.90789146737749,
4.949022707463229,
-6.517572026341101
],
[
4.802988835682637,
1.2334658164166603,
5.583801248668509
],
[
0.5949192523462798,
6.197633103478638,
-5.075132835494928
],
[
4.048431066021688,
5.573324189921474,
-1.918191420119813
],
[
1.349477022007229,
1.8577747299738245,
2.426859833293395
],
[
0.49001662065142715,
2.4820762124320686,
7.026240439514681
]
] |
[
[
7.814012531749962,
0,
-4.345051253061786
],
[
-2.4161044437210455,
7.431098919895299,
-4.345051253764631
],
[
0,
0,
9.19877092
]
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
50,
50,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.449481
| 0.3743
| 0.00547
| 140
| 140
|
[
"Sn",
"Te",
"Tl"
] |
mp-27517
|
mp-27517
|
Rb2CoI4
|
# generated using pymatgen
data_Rb2CoI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26010900
_cell_length_b 7.82300600
_cell_length_c 10.55108790
_cell_angle_alpha 70.60441168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CoI4
_chemical_formula_sum 'Rb4 Co2 I8'
_cell_volume 643.10617890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69993800 0.96246600 1
Rb Rb1 1 0.75000000 0.30006200 0.03753400 1
Rb Rb2 1 0.75000000 0.20315400 0.58553700 1
Rb Rb3 1 0.25000000 0.79684600 0.41446300 1
Co Co4 1 0.75000000 0.69651000 0.21441200 1
Co Co5 1 0.25000000 0.30349000 0.78558800 1
I I6 1 0.25000000 0.14019200 0.04357900 1
I I7 1 0.75000000 0.85980800 0.95642100 1
I I8 1 0.25000000 0.08653400 0.64661600 1
I I9 1 0.75000000 0.91346600 0.35338400 1
I I10 1 0.00103900 0.51460400 0.72322500 1
I I11 1 0.50103900 0.48539600 0.27677500 1
I I12 1 0.99896100 0.48539600 0.27677500 1
I I13 1 0.49896100 0.51460400 0.72322500 1
|
# generated using pymatgen
data_Rb2CoI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82300600
_cell_length_b 8.26010900
_cell_length_c 10.55108790
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.39558832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CoI4
_chemical_formula_sum 'Rb4 Co2 I8'
_cell_volume 643.10617870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69993800 0.75000000 0.03753400 1.0
Rb Rb1 1 0.30006200 0.25000000 0.96246600 1.0
Rb Rb2 1 0.20315400 0.25000000 0.41446300 1.0
Rb Rb3 1 0.79684600 0.75000000 0.58553700 1.0
Co Co4 1 0.69651000 0.25000000 0.78558800 1.0
Co Co5 1 0.30349000 0.75000000 0.21441200 1.0
I I6 1 0.14019200 0.75000000 0.95642100 1.0
I I7 1 0.85980800 0.25000000 0.04357900 1.0
I I8 1 0.08653400 0.75000000 0.35338400 1.0
I I9 1 0.91346600 0.25000000 0.64661600 1.0
I I10 1 0.51460400 0.99896100 0.27677500 1.0
I I11 1 0.48539600 0.49896100 0.72322500 1.0
I I12 1 0.48539600 0.00103900 0.72322500 1.0
I I13 1 0.51460400 0.50103900 0.27677500 1.0
|
[
[
5.164868099196964,
2.0650272499999995,
-1.4223656483506295
],
[
2.2141684714663854,
6.19508175,
9.37552318653397
],
[
1.499080795476542,
6.19508175,
3.845255599573199
],
[
5.879955775186809,
2.06502725,
4.10790193861014
],
[
5.13957276183273,
6.19508175,
6.479323564876278
],
[
2.23946380883062,
2.06502725,
1.473833973307062
],
[
1.034481894914436,
2.0650272499999995,
9.7270729871221
],
[
6.344554675748914,
6.19508175,
-1.7739154489387583
],
[
0.6385375506057822,
2.0650272499999995,
3.5037763405241575
],
[
6.740499020057567,
6.19508175,
4.449381197659183
],
[
3.7972817354096424,
0.008582253251,
1.5833719976101999
],
[
3.581754835253707,
4.138636753251,
6.36978554057314
],
[
3.581754835253707,
8.251526746749,
6.36978554057314
],
[
3.797281735409642,
4.121472246749,
1.5833719976102
]
] |
[
[
7.3790365706633505,
0,
-2.597930361816662
],
[
-5.057858023729122e-16,
8.260109,
5.057858023729122e-16
],
[
0,
0,
10.5510879
]
] |
[
37,
37,
37,
37,
27,
27,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.125769
| 0.5719
| 0
| 11
| 11
|
[
"Co",
"I",
"Rb"
] |
mp-1215830
|
mp-1215830
|
YVFe11H
|
# generated using pymatgen
data_YVFe11H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71660900
_cell_length_b 6.42964260
_cell_length_c 6.42964260
_cell_angle_alpha 97.82189605
_cell_angle_beta 111.51754823
_cell_angle_gamma 68.48245177
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVFe11H
_chemical_formula_sum 'Y1 V1 Fe11 H1'
_cell_volume 168.75389267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00534200 0.99465800 0.00534200 1
V V1 1 0.63081400 0.36918600 0.63081400 1
Fe Fe2 1 0.72755200 0.77244800 0.22755200 1
Fe Fe3 1 0.27185200 0.22814800 0.77185200 1
Fe Fe4 1 0.49917200 0.77583700 0.77418100 1
Fe Fe5 1 0.49917200 0.22581900 0.22416300 1
Fe Fe6 1 0.50090800 0.99943300 0.50112700 1
Fe Fe7 1 0.00078600 0.99943300 0.50112700 1
Fe Fe8 1 0.50090800 0.49887300 0.00056700 1
Fe Fe9 1 0.00078600 0.49887300 0.00056700 1
Fe Fe10 1 0.36383100 0.63616900 0.36383100 1
Fe Fe11 1 0.99910000 0.36006800 0.35826800 1
Fe Fe12 1 0.99910000 0.64173200 0.63993200 1
H H13 1 0.50067600 0.99932400 0.00067600 1
|
# generated using pymatgen
data_YVFe11H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71660900
_cell_length_b 8.45152400
_cell_length_c 8.46679200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVFe11H
_chemical_formula_sum 'Y2 V2 Fe22 H2'
_cell_volume 337.50778564
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50534200 1.0
Y Y1 1 0.00000000 0.00000000 0.00534200 1.0
V V2 1 0.50000000 0.50000000 0.13081400 1.0
V V3 1 0.00000000 0.00000000 0.63081400 1.0
Fe Fe4 1 0.00000000 0.50000000 0.72755200 1.0
Fe Fe5 1 0.00000000 0.50000000 0.27185200 1.0
Fe Fe6 1 0.50000000 0.77500900 0.99917200 1.0
Fe Fe7 1 0.50000000 0.22499100 0.99917200 1.0
Fe Fe8 1 0.75006100 0.75028000 0.75084700 1.0
Fe Fe9 1 0.24993900 0.75028000 0.75084700 1.0
Fe Fe10 1 0.75006100 0.24972000 0.75084700 1.0
Fe Fe11 1 0.24993900 0.24972000 0.75084700 1.0
Fe Fe12 1 0.50000000 0.50000000 0.86383100 1.0
Fe Fe13 1 0.00000000 0.35916800 0.99910000 1.0
Fe Fe14 1 0.00000000 0.64083200 0.99910000 1.0
Fe Fe15 1 0.50000000 0.00000000 0.22755200 1.0
Fe Fe16 1 0.50000000 0.00000000 0.77185200 1.0
Fe Fe17 1 0.00000000 0.27500900 0.49917200 1.0
Fe Fe18 1 0.00000000 0.72499100 0.49917200 1.0
Fe Fe19 1 0.25006100 0.25028000 0.25084700 1.0
Fe Fe20 1 0.74993900 0.25028000 0.25084700 1.0
Fe Fe21 1 0.25006100 0.74972000 0.25084700 1.0
Fe Fe22 1 0.74993900 0.74972000 0.25084700 1.0
Fe Fe23 1 0.00000000 0.00000000 0.36383100 1.0
Fe Fe24 1 0.50000000 0.85916800 0.49910000 1.0
Fe Fe25 1 0.50000000 0.14083200 0.49910000 1.0
H H26 1 0.00000000 0.50000000 0.50067600 1.0
H H27 1 0.50000000 0.00000000 0.00067600 1.0
|
[
[
2.1861611930743026,
5.949567396861607,
0.8847299553806537
],
[
5.1993207708091616,
2.2082936938905124,
6.101531945794151
],
[
3.891708293484237,
4.620413686484153,
2.988476290152023
],
[
2.695390023897763,
1.3646719801772886,
6.022781701580527
],
[
4.886391839186333,
4.640685060069812,
6.895234660072017
],
[
1.703036254726554,
1.3507410185127864,
2.110114157058082
],
[
6.583581209875582,
5.97812915811021,
5.806141609272667
],
[
4.389102897821053,
5.97812915811021,
4.940936752250957
],
[
3.291913416907785,
2.9840191663612416,
1.2957407759098862
],
[
1.0974351048532551,
2.9840191663612416,
0.43053591888817505
],
[
5.78612334396552,
3.8052580296886482,
4.613183678920339
],
[
3.6032920651992786,
2.153754188327209,
3.720006854997031
],
[
2.986452526657426,
3.838533229233357,
5.2845392063380165
],
[
4.390359595579957,
5.977477172356053,
1.7237122362786939
]
] |
[
[
4.3878859799299565,
0,
1.729987597069737
],
[
2.197902387629017,
5.9815206803359615,
0.854949945261508
],
[
0,
0,
6.4296429664419295
]
] |
[
39,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
1
] |
[
1,
1,
1
] | -0.09423
| 0
| 0.039007
| 44
| 44
|
[
"Fe",
"H",
"V",
"Y"
] |
mp-1205615
|
mp-1205615
|
La2Co2I
|
# generated using pymatgen
data_La2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05743630
_cell_length_b 4.05743630
_cell_length_c 17.96662900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000494
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Co2I
_chemical_formula_sum 'La4 Co4 I2'
_cell_volume 256.15369877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10432500 1
La La1 1 0.00000000 0.00000000 0.89567500 1
La La2 1 0.00000000 0.00000000 0.60432500 1
La La3 1 0.00000000 0.00000000 0.39567500 1
Co Co4 1 0.33333300 0.66666700 0.49993000 1
Co Co5 1 0.66666700 0.33333300 0.50007000 1
Co Co6 1 0.66666700 0.33333300 0.99993000 1
Co Co7 1 0.33333300 0.66666700 0.00007000 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_La2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05743630
_cell_length_b 4.05743630
_cell_length_c 17.96662900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Co2I
_chemical_formula_sum 'La4 Co4 I2'
_cell_volume 256.15371115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10432500 1.0
La La1 1 0.00000000 0.00000000 0.89567500 1.0
La La2 1 0.00000000 0.00000000 0.60432500 1.0
La La3 1 0.00000000 0.00000000 0.39567500 1.0
Co Co4 1 0.33333333 0.66666667 0.49993000 1.0
Co Co5 1 0.66666667 0.33333333 0.50007000 1.0
Co Co6 1 0.66666667 0.33333333 0.99993000 1.0
Co Co7 1 0.33333333 0.66666667 0.00007000 1.0
I I8 1 0.33333333 0.66666667 0.25000000 1.0
I I9 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
16.092260429575003
],
[
0,
0,
1.8743685704249982
],
[
0,
0,
7.108945929575
],
[
0,
0,
10.857683070425
],
[
2.028717998519522,
1.1712809991648097,
8.984572164030002
],
[
2.199190460465297e-16,
2.3425619983296198,
8.98205683597
],
[
2.199190460465297e-16,
2.3425619983296198,
0.0012576640300008093
],
[
2.028717998519522,
1.1712809991648097,
17.96537133597
],
[
2.028717998519522,
1.1712809991648097,
13.474971750000002
],
[
2.199190460465297e-16,
2.3425619983296198,
4.4916572499999985
]
] |
[
[
4.057435997039044,
0,
1.1493780732970908e-15
],
[
-2.0287179985195216,
3.513842997494429,
2.48446318876964e-16
],
[
0,
0,
17.966629
]
] |
[
57,
57,
57,
57,
27,
27,
27,
27,
53,
53
] |
[
1,
1,
1
] | -0.691
| 0
| 0
| 194
| 194
|
[
"Co",
"I",
"La"
] |
mp-2563
|
mp-2563
|
CeSe
|
# generated using pymatgen
data_CeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19036711
_cell_length_b 4.19036711
_cell_length_c 4.19036711
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe
_chemical_formula_sum 'Ce1 Se1'
_cell_volume 52.02848974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92607400
_cell_length_b 5.92607400
_cell_length_c 5.92607400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe
_chemical_formula_sum 'Ce4 Se4'
_cell_volume 208.11395877
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.419309578961854,
1.7107102090734987,
4.19036711
]
] |
[
[
3.628964368442782,
0,
2.0951835549999998
],
[
1.2096547894809262,
3.421420418146996,
2.095183555
],
[
0,
0,
4.19036711
]
] |
[
58,
34
] |
[
1,
1,
1
] | -2.050689
| 0
| 0
| 225
| 225
|
[
"Ce",
"Se"
] |
mp-1186640
|
mp-1186640
|
PmSm3
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14491200
_cell_length_b 5.14491200
_cell_length_c 5.14491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm1 Sm3'
_cell_volume 136.18643539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1
Sm Sm3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14491200
_cell_length_b 5.14491200
_cell_length_c 5.14491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm3
_chemical_formula_sum 'Pm1 Sm3'
_cell_volume 136.18643539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.5751750031737018e-16,
2.572456,
2.572456
],
[
2.572456,
2.572456,
3.1503500063474036e-16
],
[
2.572456,
0,
2.572456
]
] |
[
[
5.144912,
0,
3.1503500063474036e-16
],
[
-3.1503500063474036e-16,
5.144912,
3.1503500063474036e-16
],
[
0,
0,
5.144912
]
] |
[
61,
62,
62,
62
] |
[
1,
1,
1
] | 0.010384
| 0
| 0.010384
| 221
| 221
|
[
"Pm",
"Sm"
] |
mp-1112975
|
mp-1112975
|
Cs3ErCl6
|
# generated using pymatgen
data_Cs3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34910534
_cell_length_b 8.34910534
_cell_length_c 8.34910534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ErCl6
_chemical_formula_sum 'Cs3 Er1 Cl6'
_cell_volume 411.53314883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77822600 0.22177400 0.22177400 1
Cl Cl5 1 0.22177400 0.22177400 0.77822600 1
Cl Cl6 1 0.22177400 0.77822600 0.77822600 1
Cl Cl7 1 0.22177400 0.77822600 0.22177400 1
Cl Cl8 1 0.77822600 0.22177400 0.77822600 1
Cl Cl9 1 0.77822600 0.77822600 0.22177400 1
|
# generated using pymatgen
data_Cs3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.80741801
_cell_length_b 11.80741801
_cell_length_c 11.80741801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ErCl6
_chemical_formula_sum 'Cs12 Er4 Cl24'
_cell_volume 1646.13259762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.00000000 0.50000000 0.50000000 1.0
Er Er14 1 0.50000000 0.00000000 0.50000000 1.0
Er Er15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22177400 0.00000000 1.0
Cl Cl17 1 0.72177400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77822600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72177400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27822600 1.0
Cl Cl21 1 0.77822600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72177400 0.50000000 1.0
Cl Cl23 1 0.72177400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27822600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22177400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77822600 1.0
Cl Cl27 1 0.77822600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22177400 0.50000000 1.0
Cl Cl29 1 0.22177400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77822600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22177400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77822600 1.0
Cl Cl33 1 0.27822600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72177400 0.00000000 1.0
Cl Cl35 1 0.22177400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27822600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72177400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27822600 1.0
Cl Cl39 1 0.27822600 0.50000000 0.00000000 1.0
|
[
[
2.4101791077707677,
1.7042539909788548,
4.174552669999999
],
[
7.230537323312312,
5.112761972936564,
12.52365801
],
[
4.820358215541541,
3.4085079819577087,
8.34910534
],
[
0,
0,
0
],
[
3.47920923066428,
5.305179065534041,
6.026167157673159
],
[
2.138060245787019,
1.5118368983813784,
8.34910534
],
[
6.161507200418802,
1.5118368983813784,
10.672043522326842
],
[
3.47920923066428,
5.305179065534041,
10.67204352232684
],
[
6.161507200418802,
1.5118368983813784,
6.02616715767316
],
[
7.502656185296063,
5.305179065534041,
8.34910534
]
] |
[
[
7.230537323312312,
0,
4.174552670000001
],
[
2.410179107770771,
6.817015963915419,
4.174552670000001
],
[
0,
0,
8.34910534
]
] |
[
55,
55,
55,
68,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.48788
| 4.7792
| 0.044477
| 225
| 225
|
[
"Cl",
"Cs",
"Er"
] |
mp-1104877
|
mp-1104877
|
Lu3Pt4
|
# generated using pymatgen
data_Lu3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73475184
_cell_length_b 7.73475184
_cell_length_c 7.73475205
_cell_angle_alpha 114.24118454
_cell_angle_beta 114.24118454
_cell_angle_gamma 114.24118897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Pt4
_chemical_formula_sum 'Lu6 Pt8'
_cell_volume 276.04012173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97453200 0.59626900 0.72005400 1
Lu Lu1 1 0.72005400 0.97453200 0.59626900 1
Lu Lu2 1 0.59626900 0.72005400 0.97453200 1
Lu Lu3 1 0.02546800 0.40373100 0.27994600 1
Lu Lu4 1 0.27994600 0.02546800 0.40373100 1
Lu Lu5 1 0.40373100 0.27994600 0.02546800 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1
Pt Pt8 1 0.93616500 0.77099500 0.44718000 1
Pt Pt9 1 0.44718000 0.93616500 0.77099500 1
Pt Pt10 1 0.77099500 0.44718000 0.93616500 1
Pt Pt11 1 0.06383500 0.22900500 0.55282000 1
Pt Pt12 1 0.55282000 0.06383500 0.22900500 1
Pt Pt13 1 0.22900500 0.55282000 0.06383500 1
|
# generated using pymatgen
data_Lu3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99152193
_cell_length_b 12.99152193
_cell_length_c 5.66555909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Pt4
_chemical_formula_sum 'Lu18 Pt24'
_cell_volume 828.12036866
_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
Lu Lu0 1 0.54424700 0.71023100 0.43028500 1.0
Lu Lu1 1 0.62310233 0.50068267 0.09695167 1.0
Lu Lu2 1 0.83265067 0.78908633 0.76361833 1.0
Lu Lu3 1 0.12241967 0.62310233 0.90304833 1.0
Lu Lu4 1 0.04356433 0.83265067 0.23638167 1.0
Lu Lu5 1 0.83401600 0.54424700 0.56971500 1.0
Lu Lu6 1 0.21091367 0.04356433 0.76361833 1.0
Lu Lu7 1 0.28976900 0.83401600 0.43028500 1.0
Lu Lu8 1 0.49931733 0.12241967 0.09695167 1.0
Lu Lu9 1 0.78908633 0.95643567 0.23638167 1.0
Lu Lu10 1 0.71023100 0.16598400 0.56971500 1.0
Lu Lu11 1 0.50068267 0.87758033 0.90304833 1.0
Lu Lu12 1 0.87758033 0.37689767 0.09695167 1.0
Lu Lu13 1 0.95643567 0.16734933 0.76361833 1.0
Lu Lu14 1 0.16598400 0.45575300 0.43028500 1.0
Lu Lu15 1 0.45575300 0.28976900 0.56971500 1.0
Lu Lu16 1 0.37689767 0.49931733 0.90304833 1.0
Lu Lu17 1 0.16734933 0.21091367 0.23638167 1.0
Pt Pt18 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt19 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt20 1 0.88471833 0.60426667 0.05144667 1.0
Pt Pt21 1 0.06240000 0.61378500 0.38478000 1.0
Pt Pt22 1 0.05288167 0.78194833 0.71811333 1.0
Pt Pt23 1 0.78194833 0.72906667 0.28188667 1.0
Pt Pt24 1 0.60426667 0.71954833 0.94855333 1.0
Pt Pt25 1 0.61378500 0.55138500 0.61522000 1.0
Pt Pt26 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt27 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt28 1 0.55138500 0.93760000 0.38478000 1.0
Pt Pt29 1 0.72906667 0.94711833 0.71811333 1.0
Pt Pt30 1 0.71954833 0.11528167 0.05144667 1.0
Pt Pt31 1 0.44861500 0.06240000 0.61522000 1.0
Pt Pt32 1 0.27093333 0.05288167 0.28188667 1.0
Pt Pt33 1 0.28045167 0.88471833 0.94855333 1.0
Pt Pt34 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt35 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt36 1 0.21805167 0.27093333 0.71811333 1.0
Pt Pt37 1 0.39573333 0.28045167 0.05144667 1.0
Pt Pt38 1 0.38621500 0.44861500 0.38478000 1.0
Pt Pt39 1 0.11528167 0.39573333 0.94855333 1.0
Pt Pt40 1 0.93760000 0.38621500 0.61522000 1.0
Pt Pt41 1 0.94711833 0.21805167 0.28188667 1.0
|
[
[
-0.8689530719283884,
5.691683160925751,
-1.2015432861432955
],
[
1.179029244230598,
2.457106015648279,
-0.8022955200481482
],
[
-1.9080586854286532,
4.842732678052403,
2.406179401934427
],
[
3.6159987845372443,
0.804077766387467,
4.377266684521592
],
[
1.5680164683782574,
4.038654911664937,
3.978018918426444
],
[
4.655104398037508,
1.6530282492608126,
0.7695439964438695
],
[
0,
0,
0
],
[
2.74704515160268,
2.864336506248142e-16,
-0.6916522920802067
],
[
2.14770875731398,
2.103424824677929,
1.9891121673630123
],
[
0.8044447948567185,
1.0729048323643249,
4.388805197097864
],
[
-1.053065736958559,
3.319431270270963,
4.746057103436739
],
[
0.5993369552948754,
4.392336102635287,
1.1866112310152834
],
[
1.9426009177521368,
5.422856094948892,
-1.2130817987195672
],
[
3.800111449567414,
3.176329657042253,
-1.5703337050584425
]
] |
[
[
5.49409030320536,
0,
-1.383304584160414
],
[
-2.747044590596505,
6.495760927313216,
-3.1757238574612905
],
[
0,
0,
7.73475184
]
] |
[
71,
71,
71,
71,
71,
71,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.285609
| 0
| 0
| 148
| 148
|
[
"Lu",
"Pt"
] |
mp-772030
|
mp-772030
|
LiTiO2
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90019185
_cell_length_b 5.90019185
_cell_length_c 5.90019185
_cell_angle_alpha 120.58893649
_cell_angle_beta 120.20294162
_cell_angle_gamma 89.31589963
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li4 Ti4 O8'
_cell_volume 144.35661836
_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 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1
Ti Ti6 1 0.50000000 0.50000000 0.50000000 1
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.72744300 0.25000000 0.47744300 1
O O9 1 0.25038800 0.25038800 0.50000000 1
O O10 1 0.25038800 0.75038800 0.00000000 1
O O11 1 0.27255700 0.75000000 0.52255700 1
O O12 1 0.75792700 0.75000000 0.00792700 1
O O13 1 0.74961200 0.74961200 0.50000000 1
O O14 1 0.74961200 0.24961200 0.00000000 1
O O15 1 0.24207300 0.25000000 0.99207300 1
|
# generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84759200
_cell_length_b 5.88208400
_cell_length_c 8.39379599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiO2
_chemical_formula_sum 'Li8 Ti8 O16'
_cell_volume 288.71323607
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.25000000 0.25000000 0.25000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.75000000 0.75000000 0.75000000 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti10 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti12 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti13 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti14 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.50000000 0.97744300 0.25000000 1.0
O O17 1 0.75000000 0.75000000 0.49961200 1.0
O O18 1 0.25000000 0.75000000 0.49961200 1.0
O O19 1 0.00000000 0.52255700 0.25000000 1.0
O O20 1 0.00000000 0.00792700 0.25000000 1.0
O O21 1 0.75000000 0.75000000 0.00038800 1.0
O O22 1 0.25000000 0.75000000 0.00038800 1.0
O O23 1 0.50000000 0.49207300 0.25000000 1.0
O O24 1 0.00000000 0.47744300 0.75000000 1.0
O O25 1 0.25000000 0.25000000 0.99961200 1.0
O O26 1 0.75000000 0.25000000 0.99961200 1.0
O O27 1 0.50000000 0.02255700 0.75000000 1.0
O O28 1 0.50000000 0.50792700 0.75000000 1.0
O O29 1 0.25000000 0.25000000 0.50038800 1.0
O O30 1 0.75000000 0.25000000 0.50038800 1.0
O O31 1 0.00000000 0.99207300 0.75000000 1.0
|
[
[
0.8667939579508788,
4.817057606027751,
1.5193107262378902
],
[
3.4063554312822166,
4.817057606027751,
-2.879650465311259
],
[
2.539561473331338,
0,
1.5012306584508508
],
[
4.242739188972447,
2.4085288030138754,
1.5364533882952216
],
[
0,
0,
0
],
[
1.7031777156411083,
2.4085288030138754,
0.03522272984437036
],
[
4.242739188972446,
2.408528803013875,
-1.413642536704778
],
[
1.703177715641108,
2.408528803013875,
2.9853186548443698
],
[
3.3534177143074557,
1.312922769926106,
-0.022343420818116366
],
[
0.013883434222986943,
3.610924186169674,
2.974430716539546
],
[
2.553444907554325,
3.610924186169674,
1.5255654499903961
],
[
0.0529377169747617,
3.5041348361016453,
0.0927888805068573
],
[
0.8648488859149747,
1.166079585863955,
1.5159014171223117
],
[
3.3924719970592294,
1.2061334198580766,
-2.903985256850804
],
[
0.8529105237278916,
1.2061334198580762,
-1.455119990301655
],
[
2.541506545367242,
3.6509780201637954,
-1.4454559574335712
]
] |
[
[
5.079122946662676,
0,
-2.897730533098298
],
[
-1.6727675153804593,
4.817057606027751,
-2.9320158572129604
],
[
0,
0,
5.90019185
]
] |
[
3,
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.972363
| 0
| 0.006959
| 74
| 74
|
[
"Li",
"O",
"Ti"
] |
mp-1113721
|
mp-1113721
|
Rb2PrAgI6
|
# generated using pymatgen
data_Rb2PrAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71720250
_cell_length_b 8.71720250
_cell_length_c 8.71720250
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PrAgI6
_chemical_formula_sum 'Rb2 Pr1 Ag1 I6'
_cell_volume 468.39948210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75355600 0.24644400 0.24644400 1
I I5 1 0.24644400 0.24644400 0.75355600 1
I I6 1 0.24644400 0.75355600 0.75355600 1
I I7 1 0.24644400 0.75355600 0.24644400 1
I I8 1 0.75355600 0.24644400 0.75355600 1
I I9 1 0.75355600 0.75355600 0.24644400 1
|
# generated using pymatgen
data_Rb2PrAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32798600
_cell_length_b 12.32798600
_cell_length_c 12.32798600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PrAgI6
_chemical_formula_sum 'Rb8 Pr4 Ag4 I24'
_cell_volume 1873.59792908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24644400 0.00000000 1.0
I I17 1 0.74644400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75355600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74644400 1.0
I I20 1 0.00000000 0.50000000 0.25355600 1.0
I I21 1 0.75355600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74644400 0.50000000 1.0
I I23 1 0.74644400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25355600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24644400 1.0
I I26 1 0.00000000 0.00000000 0.75355600 1.0
I I27 1 0.75355600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24644400 0.50000000 1.0
I I29 1 0.24644400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75355600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24644400 1.0
I I32 1 0.50000000 0.50000000 0.75355600 1.0
I I33 1 0.25355600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74644400 0.00000000 1.0
I I35 1 0.24644400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25355600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74644400 1.0
I I38 1 0.50000000 0.00000000 0.25355600 1.0
I I39 1 0.25355600 0.50000000 0.00000000 1.0
|
[
[
2.5164396049777387,
1.7793915091261558,
4.3586012499999995
],
[
7.549318814933217,
5.338174527378469,
13.075803750000002
],
[
5.032879209955479,
3.5587830182523117,
8.717202499999999
],
[
0,
0,
0
],
[
3.756762488996005,
5.36348459220428,
6.50690350291
],
[
2.480645768036535,
1.7540814443003463,
8.717202499999999
],
[
6.30899593091495,
1.7540814443003447,
10.927501497089999
],
[
3.756762488996005,
5.36348459220428,
10.927501497089999
],
[
6.30899593091495,
1.7540814443003447,
6.50690350291
],
[
7.585112651874422,
5.36348459220428,
8.7172025
]
] |
[
[
7.549318814933218,
0,
4.358601250000001
],
[
2.516439604977738,
7.117566036504627,
4.358601250000001
],
[
0,
0,
8.717202499999999
]
] |
[
37,
37,
59,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.414143
| 2.8122
| 0.066771
| 225
| 225
|
[
"Ag",
"I",
"Pr",
"Rb"
] |
mp-13308
|
mp-13308
|
HoGeAu
|
# generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61083260
_cell_length_b 4.61083260
_cell_length_c 4.61083260
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGeAu
_chemical_formula_sum 'Ho1 Ge1 Au1'
_cell_volume 69.31433614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52070200
_cell_length_b 6.52070200
_cell_length_c 6.52070200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGeAu
_chemical_formula_sum 'Ho4 Ge4 Au4'
_cell_volume 277.25734413
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.75000000 0.75000000 1.0
Au Au10 1 0.25000000 0.25000000 0.75000000 1.0
Au Au11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6620654427983017,
1.8823645265650493,
4.610832600000001
],
[
0,
0,
0
],
[
3.9930981641974523,
2.823546789847573,
6.916248900000001
]
] |
[
[
3.993098164197453,
0,
2.3054163000000005
],
[
1.33103272139915,
3.7647290531300968,
2.305416300000001
],
[
0,
0,
4.610832599999999
]
] |
[
67,
32,
79
] |
[
1,
1,
1
] | -0.746926
| 0.2175
| 0.074596
| 216
| 216
|
[
"Ho",
"Ge",
"Au"
] |
mp-9771
|
mp-9771
|
UTi2O6
|
# generated using pymatgen
data_UTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34244420
_cell_length_b 5.34244420
_cell_length_c 6.91199622
_cell_angle_alpha 62.87368300
_cell_angle_beta 62.87368300
_cell_angle_gamma 41.28707876
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTi2O6
_chemical_formula_sum 'U1 Ti2 O6'
_cell_volume 113.67502176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.17634800 0.17634800 0.39016400 1
Ti Ti2 1 0.82365200 0.82365200 0.60983600 1
O O3 1 0.72021000 0.72021000 0.40363300 1
O O4 1 0.27979000 0.27979000 0.59636700 1
O O5 1 0.35294300 0.35294300 0.10075300 1
O O6 1 0.97534100 0.97534100 0.69903800 1
O O7 1 0.02465900 0.02465900 0.30096200 1
O O8 1 0.64705700 0.64705700 0.89924700 1
|
# generated using pymatgen
data_UTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99883201
_cell_length_b 3.76698800
_cell_length_c 6.91199622
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.15923084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTi2O6
_chemical_formula_sum 'U2 Ti4 O12'
_cell_volume 227.35004375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.82365200 0.00000000 0.39016400 1.0
Ti Ti3 1 0.17634800 0.00000000 0.60983600 1.0
Ti Ti4 1 0.32365200 0.50000000 0.39016400 1.0
Ti Ti5 1 0.67634800 0.50000000 0.60983600 1.0
O O6 1 0.77979000 0.50000000 0.40363300 1.0
O O7 1 0.22021000 0.50000000 0.59636700 1.0
O O8 1 0.64705700 0.00000000 0.10075300 1.0
O O9 1 0.02465900 0.00000000 0.69903800 1.0
O O10 1 0.97534100 0.00000000 0.30096200 1.0
O O11 1 0.35294300 0.00000000 0.89924700 1.0
O O12 1 0.27979000 0.00000000 0.40363300 1.0
O O13 1 0.72021000 0.00000000 0.59636700 1.0
O O14 1 0.14705700 0.50000000 0.10075300 1.0
O O15 1 0.52465900 0.50000000 0.69903800 1.0
O O16 1 0.47534100 0.50000000 0.30096200 1.0
O O17 1 0.85294300 0.50000000 0.89924700 1.0
|
[
[
0,
0,
0
],
[
1.0030507016677044,
1.2410089707674816,
3.2003479416185168
],
[
4.031012760974054,
3.585190651101857,
6.208753881066415
],
[
2.8202853002819586,
0.7526313524316571,
3.6978343630598887
],
[
2.2137781623598,
4.073568269437682,
5.7112674596250415
],
[
1.548987292760586,
0.9331987850842774,
1.3879920229426843
],
[
4.017862044878115,
1.690521203548391,
6.252410559406272
],
[
1.0162014177636436,
3.135678418320947,
3.156691263278658
],
[
3.4850761698811725,
3.893000836785061,
8.021109799742245
]
] |
[
[
3.6068964392018694,
0,
1.0865066437290298
],
[
1.4271670234398892,
4.82619962186934,
1.7924010508777377
],
[
0,
0,
6.530194128078162
]
] |
[
92,
22,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.574691
| 0
| 0.009877
| 12
| 12
|
[
"U",
"Ti",
"O"
] |
mp-9794
|
mp-9794
|
Rb2GeSe3
|
# generated using pymatgen
data_Rb2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03971641
_cell_length_b 8.03971641
_cell_length_c 10.36972574
_cell_angle_alpha 59.18276225
_cell_angle_beta 59.18276225
_cell_angle_gamma 53.69106125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GeSe3
_chemical_formula_sum 'Rb4 Ge2 Se6'
_cell_volume 442.21619355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81302000 0.81302000 0.82111200 1
Rb Rb1 1 0.18698000 0.18698000 0.17888800 1
Rb Rb2 1 0.58908300 0.58908300 0.62423300 1
Rb Rb3 1 0.41091700 0.41091700 0.37576700 1
Ge Ge4 1 0.88095200 0.88095200 0.18233500 1
Ge Ge5 1 0.11904800 0.11904800 0.81766500 1
Se Se6 1 0.29722300 0.29722300 0.77645200 1
Se Se7 1 0.70277700 0.70277700 0.22354800 1
Se Se8 1 0.25007900 0.74992100 0.00000000 1
Se Se9 1 0.74992100 0.25007900 0.00000000 1
Se Se10 1 0.88727900 0.88727900 0.40195200 1
Se Se11 1 0.11272100 0.11272100 0.59804800 1
|
# generated using pymatgen
data_Rb2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.34650801
_cell_length_b 7.26125800
_cell_length_c 10.36972574
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04240192
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GeSe3
_chemical_formula_sum 'Rb8 Ge4 Se12'
_cell_volume 884.43238827
_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 0.31302000 0.50000000 0.17888800 1.0
Rb Rb1 1 0.68698000 0.50000000 0.82111200 1.0
Rb Rb2 1 0.58908300 0.00000000 0.37576700 1.0
Rb Rb3 1 0.41091700 0.00000000 0.62423300 1.0
Rb Rb4 1 0.81302000 0.00000000 0.17888800 1.0
Rb Rb5 1 0.18698000 0.00000000 0.82111200 1.0
Rb Rb6 1 0.08908300 0.50000000 0.37576700 1.0
Rb Rb7 1 0.91091700 0.50000000 0.62423300 1.0
Ge Ge8 1 0.88095200 0.00000000 0.81766500 1.0
Ge Ge9 1 0.11904800 0.00000000 0.18233500 1.0
Ge Ge10 1 0.38095200 0.50000000 0.81766500 1.0
Ge Ge11 1 0.61904800 0.50000000 0.18233500 1.0
Se Se12 1 0.29722300 0.00000000 0.22354800 1.0
Se Se13 1 0.70277700 0.00000000 0.77645200 1.0
Se Se14 1 0.00000000 0.74992100 0.00000000 1.0
Se Se15 1 0.00000000 0.25007900 0.00000000 1.0
Se Se16 1 0.38727900 0.50000000 0.59804800 1.0
Se Se17 1 0.61272100 0.50000000 0.40195200 1.0
Se Se18 1 0.79722300 0.50000000 0.22354800 1.0
Se Se19 1 0.20277700 0.50000000 0.77645200 1.0
Se Se20 1 0.50000000 0.24992100 0.00000000 1.0
Se Se21 1 0.50000000 0.75007900 0.00000000 1.0
Se Se22 1 0.88727900 0.00000000 0.59804800 1.0
Se Se23 1 0.11272100 0.00000000 0.40195200 1.0
|
[
[
7.065226188764036,
3.9254537778004637,
11.250481496631055
],
[
2.5676081004522775,
3.174967636042876,
3.248069373784516
],
[
4.52124192808447,
1.4030503717968579,
7.946602734191432
],
[
5.111592361131844,
5.6973710420464805,
6.551948136224142
],
[
6.055070872193908,
0.3959265984573194,
4.323057345471647
],
[
3.5777634170224046,
6.704494815386018,
10.175493524943924
],
[
3.8408078284257106,
4.46688931229167,
9.554072624243442
],
[
5.792026460790602,
2.633532101551667,
4.944478246172129
],
[
5.0146146561549205,
7.883051338190378e-16,
2.122661724373567
],
[
1.6722425676792176,
7.883051338190378e-16,
0.7078520555760104
],
[
8.359090644277897,
5.847126030085849,
8.193832579285308
],
[
1.2737436449384154,
1.2532953837574876,
6.304718291130263
]
] |
[
[
6.686857223834139,
0,
2.830513779949576
],
[
2.9459770653821735,
7.1004214138433355,
2.3542036507703714
],
[
0,
0,
9.313833439695625
]
] |
[
37,
37,
37,
37,
32,
32,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.110592
| 1.5485
| 0
| 12
| 12
|
[
"Ge",
"Rb",
"Se"
] |
mp-1102833
|
mp-1102833
|
SbOsS
|
# generated using pymatgen
data_SbOsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19454000
_cell_length_b 6.28403278
_cell_length_c 6.28727061
_cell_angle_alpha 111.59262936
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOsS
_chemical_formula_sum 'Sb4 Os4 S4'
_cell_volume 227.56754836
_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
Sb Sb0 1 0.12986100 0.85123800 0.12836600 1
Sb Sb1 1 0.62986100 0.14876200 0.37163400 1
Sb Sb2 1 0.87013900 0.14876200 0.87163400 1
Sb Sb3 1 0.37013900 0.85123800 0.62836600 1
Os Os4 1 0.51373800 0.70381400 0.19796900 1
Os Os5 1 0.01373800 0.29618600 0.30203100 1
Os Os6 1 0.48626200 0.29618600 0.80203100 1
Os Os7 1 0.98626200 0.70381400 0.69796900 1
S S8 1 0.86632800 0.64623500 0.32022300 1
S S9 1 0.36632800 0.35376500 0.17977700 1
S S10 1 0.13367200 0.35376500 0.67977700 1
S S11 1 0.63367200 0.64623500 0.82022300 1
|
# generated using pymatgen
data_SbOsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28403278
_cell_length_b 6.19454000
_cell_length_c 6.28727061
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.59262936
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOsS
_chemical_formula_sum 'Sb4 Os4 S4'
_cell_volume 227.56754851
_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
Sb Sb0 1 0.14876200 0.12986100 0.87163400 1.0
Sb Sb1 1 0.85123800 0.62986100 0.62836600 1.0
Sb Sb2 1 0.85123800 0.87013900 0.12836600 1.0
Sb Sb3 1 0.14876200 0.37013900 0.37163400 1.0
Os Os4 1 0.29618600 0.51373800 0.80203100 1.0
Os Os5 1 0.70381400 0.01373800 0.69796900 1.0
Os Os6 1 0.70381400 0.48626200 0.19796900 1.0
Os Os7 1 0.29618600 0.98626200 0.30203100 1.0
S S8 1 0.35376500 0.86632800 0.67977700 1.0
S S9 1 0.64623500 0.36632800 0.82022300 1.0
S S10 1 0.64623500 0.13367200 0.32022300 1.0
S S11 1 0.35376500 0.63367200 0.17977700 1.0
|
[
[
0.8044291589399997,
4.973820624810089,
-1.1614630117810276
],
[
3.90169915894,
0.8692228304986366,
1.992543201872756
],
[
5.39011084106,
0.8692228304986366,
5.136178506872756
],
[
2.2928408410599994,
4.973820624810089,
1.9821722932189725
],
[
3.1823705905199997,
4.112415786454655,
-0.3829239902529604
],
[
0.0851005905199999,
1.73062766885407,
1.2140041803446886
],
[
3.0121694094800002,
1.73062766885407,
4.35763948534469
],
[
6.10943940948,
4.112415786454655,
2.7607113147470397
],
[
5.36650344912,
3.775979187341434,
0.5188746018632833
],
[
2.2692334491199997,
2.067064267967291,
0.31220558822844535
],
[
0.8280365508799999,
2.067064267967291,
3.4558408932284452
],
[
3.92530655088,
3.775979187341434,
3.6625099068632836
]
] |
[
[
6.19454,
0,
3.793061791595123e-16
],
[
-3.5778322324113603e-16,
5.843043455308725,
-2.312555114908272
],
[
0,
0,
6.28727061
]
] |
[
51,
51,
51,
51,
76,
76,
76,
76,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.418342
| 1.1625
| 0
| 14
| 14
|
[
"Os",
"S",
"Sb"
] |
mp-1216690
|
mp-1216690
|
TiWC2
|
# generated using pymatgen
data_TiWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35699507
_cell_length_b 5.35699507
_cell_length_c 5.35699476
_cell_angle_alpha 33.28914869
_cell_angle_beta 33.28914869
_cell_angle_gamma 33.28915776
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiWC2
_chemical_formula_sum 'Ti1 W1 C2'
_cell_volume 41.23312061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
W W1 1 0.00000000 0.00000000 0.00000000 1
C C2 1 0.24937200 0.24937200 0.24937200 1
C C3 1 0.75062800 0.75062800 0.75062800 1
|
# generated using pymatgen
data_TiWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06884955
_cell_length_b 3.06884955
_cell_length_c 15.16651066
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiWC2
_chemical_formula_sum 'Ti3 W3 C6'
_cell_volume 123.69937416
_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
Ti Ti0 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti1 1 1.00000000 1.00000000 0.50000000 1.0
Ti Ti2 1 0.66666667 0.33333333 0.83333333 1.0
W W3 1 0.00000000 0.00000000 0.00000000 1.0
W W4 1 0.66666667 0.33333333 0.33333333 1.0
W W5 1 0.33333333 0.66666667 0.66666667 1.0
C C6 1 0.00000000 0.00000000 0.24937200 1.0
C C7 1 0.66666667 0.33333333 0.08396133 1.0
C C8 1 0.66666667 0.33333333 0.58270533 1.0
C C9 1 0.33333333 0.66666667 0.41729467 1.0
C C10 1 0.33333333 0.66666667 0.91603867 1.0
C C11 1 0.00000000 0.00000000 0.75062800 1.0
|
[
[
2.1394997705603545,
1.3089063915741252,
3.557519285483134
],
[
0,
0,
0
],
[
1.0670626735683535,
0.6528092093592457,
1.7877481693561197
],
[
3.2119368675523554,
1.9650035737890053,
5.3272904016101466
]
] |
[
[
2.9402644939213136,
0,
0.8790219054831331
],
[
1.3387350471993953,
2.617812783148251,
0.8790219054831331
],
[
0,
0,
5.35699476
]
] |
[
22,
74,
6,
6
] |
[
1,
1,
1
] | -0.396818
| 0
| 0.069505
| 166
| 166
|
[
"C",
"Ti",
"W"
] |
mp-752607
|
mp-752607
|
LiVF3
|
# generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67726613
_cell_length_b 5.67726613
_cell_length_c 5.67726610
_cell_angle_alpha 56.27712628
_cell_angle_beta 56.27712628
_cell_angle_gamma 56.27712873
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li2 V2 F6'
_cell_volume 118.24506596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13858400 0.13858400 0.13858400 1
Li Li1 1 0.86141600 0.86141600 0.86141600 1
V V2 1 0.34410700 0.34410700 0.34410700 1
V V3 1 0.65589300 0.65589300 0.65589300 1
F F4 1 0.43772000 0.75312100 0.05788000 1
F F5 1 0.05788000 0.43772000 0.75312100 1
F F6 1 0.24687900 0.94212000 0.56228000 1
F F7 1 0.75312100 0.05788000 0.43772000 1
F F8 1 0.94212000 0.56228000 0.24687900 1
F F9 1 0.56228000 0.24687900 0.94212000 1
|
# generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35485989
_cell_length_b 5.35485989
_cell_length_c 14.28490754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF3
_chemical_formula_sum 'Li6 V6 F18'
_cell_volume 354.73520306
_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
Li Li0 1 0.00000000 0.00000000 0.13858400 1.0
Li Li1 1 0.66666667 0.33333333 0.19474933 1.0
Li Li2 1 0.66666667 0.33333333 0.47191733 1.0
Li Li3 1 0.33333333 0.66666667 0.52808267 1.0
Li Li4 1 0.33333333 0.66666667 0.80525067 1.0
Li Li5 1 0.00000000 0.00000000 0.86141600 1.0
V V6 1 0.33333333 0.66666667 0.01077367 1.0
V V7 1 0.33333333 0.66666667 0.32255967 1.0
V V8 1 0.00000000 0.00000000 0.34410700 1.0
V V9 1 0.00000000 0.00000000 0.65589300 1.0
V V10 1 0.66666667 0.33333333 0.67744033 1.0
V V11 1 0.66666667 0.33333333 0.98922633 1.0
F F12 1 0.35481300 0.02502700 0.08290700 1.0
F F13 1 0.97497300 0.32978600 0.08290700 1.0
F F14 1 0.99645267 0.68814633 0.25042633 1.0
F F15 1 0.67021400 0.64518700 0.08290700 1.0
F F16 1 0.69169367 0.00354733 0.25042633 1.0
F F17 1 0.31185367 0.30830633 0.25042633 1.0
F F18 1 0.02147967 0.35836033 0.41624033 1.0
F F19 1 0.64163967 0.66311933 0.41624033 1.0
F F20 1 0.66311933 0.02147967 0.58375967 1.0
F F21 1 0.33688067 0.97852033 0.41624033 1.0
F F22 1 0.35836033 0.33688067 0.58375967 1.0
F F23 1 0.97852033 0.64163967 0.58375967 1.0
F F24 1 0.68814633 0.69169367 0.74957367 1.0
F F25 1 0.30830633 0.99645267 0.74957367 1.0
F F26 1 0.32978600 0.35481300 0.91709300 1.0
F F27 1 0.00354733 0.31185367 0.74957367 1.0
F F28 1 0.02502700 0.67021400 0.91709300 1.0
F F29 1 0.64518700 0.97497300 0.91709300 1.0
|
[
[
0.8879969007779177,
0.6112711781791381,
4.016886237929906
],
[
5.519646844372444,
3.7995639700280015,
6.7111423854285395
],
[
2.2049150662124557,
1.5177992503441138,
7.231773922007204
],
[
4.2027286789379055,
2.8930358978630246,
3.496254701351242
],
[
4.294066944839141,
1.930710761073229,
7.272538345381247
],
[
2.1644663784303657,
0.2552991383782292,
5.516789751630122
],
[
4.864817763331963,
1.0889425705542302,
4.414731096413434
],
[
1.5428259818183978,
3.3218925776529087,
6.313297526945011
],
[
4.243177366719996,
4.155536009828909,
5.211238871728323
],
[
2.11357680031122,
2.48012438713391,
3.4554902779771988
]
] |
[
[
4.721967034701618,
0,
2.5253812616792235
],
[
1.6856767104487433,
4.410835148207139,
2.5253812616792235
],
[
0,
0,
5.6772661
]
] |
[
3,
3,
23,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.021265
| 2.5474
| 0.045084
| 148
| 148
|
[
"F",
"Li",
"V"
] |
mp-5862
|
mp-5862
|
CrCuS2
|
# generated using pymatgen
data_CrCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44923630
_cell_length_b 6.44923630
_cell_length_c 6.44923652
_cell_angle_alpha 31.70166542
_cell_angle_beta 31.70166542
_cell_angle_gamma 31.70165559
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuS2
_chemical_formula_sum 'Cr1 Cu1 S2'
_cell_volume 65.78329177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99942200 0.99942200 0.99942200 1
Cu Cu1 1 0.14592000 0.14592000 0.14592000 1
S S2 1 0.74486500 0.74486500 0.74486500 1
S S3 1 0.26609300 0.26609300 0.26609300 1
|
# generated using pymatgen
data_CrCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52300856
_cell_length_b 3.52300856
_cell_length_c 18.36025807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuS2
_chemical_formula_sum 'Cr3 Cu3 S6'
_cell_volume 197.34985444
_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 0.00057800 1.0
Cr Cr1 1 0.66666667 0.33333333 0.33391133 1.0
Cr Cr2 1 0.33333333 0.66666667 0.66724467 1.0
Cu Cu3 1 0.66666667 0.33333333 0.18741333 1.0
Cu Cu4 1 0.33333333 0.66666667 0.52074667 1.0
Cu Cu5 1 0.00000000 0.00000000 0.85408000 1.0
S S6 1 0.00000000 0.00000000 0.25513500 1.0
S S7 1 0.66666667 0.33333333 0.06724033 1.0
S S8 1 0.66666667 0.33333333 0.58846833 1.0
S S9 1 0.33333333 0.66666667 0.40057367 1.0
S S10 1 0.33333333 0.66666667 0.92180167 1.0
S S11 1 0.00000000 0.00000000 0.73390700 1.0
|
[
[
4.9441110511087905,
3.0080024311613425,
1.9345768836582284
],
[
0.7218619207679985,
0.4391815616977243,
3.9068426962380753
],
[
3.6848251069959925,
2.2418515210661694,
6.369775243001463
],
[
1.3163541946471973,
0.8008712945232493,
1.81304408752822
]
] |
[
[
3.38905033863644,
0,
0.9622531360789296
],
[
1.55792006136355,
3.0097420620732205,
0.9622531360789296
],
[
0,
0,
6.44923652
]
] |
[
24,
29,
16,
16
] |
[
1,
1,
1
] | -0.768379
| 0.267
| 0.038046
| 160
| 160
|
[
"Cr",
"Cu",
"S"
] |
mp-861479
|
mp-861479
|
PrYMg2
|
# generated using pymatgen
data_PrYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45022209
_cell_length_b 5.45022209
_cell_length_c 5.45022209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg2
_chemical_formula_sum 'Pr1 Y1 Mg2'
_cell_volume 114.47946770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70777800
_cell_length_b 7.70777800
_cell_length_c 7.70777800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg2
_chemical_formula_sum 'Pr4 Y4 Mg8'
_cell_volume 457.91787039
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.1466871908047462,
2.2250438508908816,
5.4502220900000005
],
[
0,
0,
0
],
[
1.5733435954023738,
1.1125219254454397,
2.7251110450000007
],
[
4.720030786207118,
3.3375657763363233,
8.175333135
]
] |
[
[
4.720030786207117,
0,
2.7251110450000002
],
[
1.5733435954023725,
4.450087701781765,
2.7251110450000002
],
[
0,
0,
5.45022209
]
] |
[
59,
39,
12,
12
] |
[
1,
1,
1
] | -0.113433
| 0
| 0
| 225
| 225
|
[
"Pr",
"Y",
"Mg"
] |
mp-550220
|
mp-550220
|
CoGeO3
|
# generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19232247
_cell_length_b 6.69275904
_cell_length_c 6.68997542
_cell_angle_alpha 85.64142762
_cell_angle_beta 81.64779130
_cell_angle_gamma 81.38299526
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co4 Ge4 O12'
_cell_volume 227.07110290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.24927200 0.09852700 0.89980700 1
Co Co1 1 0.75100300 0.26231000 0.73722500 1
Co Co2 1 0.75124400 0.90949300 0.09506500 1
Co Co3 1 0.25034400 0.73294900 0.26741800 1
Ge Ge4 1 0.71567300 0.79236800 0.60452400 1
Ge Ge5 1 0.21507400 0.60661200 0.79469500 1
Ge Ge6 1 0.78285700 0.39566700 0.20723700 1
Ge Ge7 1 0.28555200 0.20568900 0.39331500 1
O O8 1 0.40793800 0.70826600 0.57048700 1
O O9 1 0.09098000 0.42930200 0.29131600 1
O O10 1 0.88717100 0.86166700 0.36979300 1
O O11 1 0.63571300 0.97280100 0.79344200 1
O O12 1 0.13302900 0.79628500 0.97411900 1
O O13 1 0.59096400 0.29109000 0.43009800 1
O O14 1 0.90958500 0.56959400 0.70868400 1
O O15 1 0.61113400 0.62997200 0.13825300 1
O O16 1 0.38604800 0.37194000 0.86441000 1
O O17 1 0.36770700 0.02537500 0.20444200 1
O O18 1 0.86361400 0.20468400 0.02799400 1
O O19 1 0.11509600 0.13541100 0.62767700 1
|
# generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81602422
_cell_length_b 9.09633211
_cell_length_c 5.19232247
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.60448939
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co8 Ge8 O24'
_cell_volume 454.14485987
_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
Co Co0 1 0.50000000 0.39980700 0.00000000 1.0
Co Co1 1 0.50000000 0.23662450 0.50000000 1.0
Co Co2 1 0.50000000 0.59195300 0.50000000 1.0
Co Co3 1 0.50000000 0.76640150 0.00000000 1.0
Co Co4 1 0.00000000 0.89980700 0.00000000 1.0
Co Co5 1 0.00000000 0.73662450 0.50000000 1.0
Co Co6 1 0.00000000 0.09195300 0.50000000 1.0
Co Co7 1 0.00000000 0.26640150 0.00000000 1.0
Ge Ge8 1 0.69927900 0.90524500 0.53359900 1.0
Ge Ge9 1 0.70148650 0.09320850 0.03419800 1.0
Ge Ge10 1 0.30072100 0.90524500 0.46640100 1.0
Ge Ge11 1 0.29851350 0.09320850 0.96580200 1.0
Ge Ge12 1 0.19927900 0.40524500 0.53359900 1.0
Ge Ge13 1 0.20148650 0.59320850 0.03419800 1.0
Ge Ge14 1 0.80072100 0.40524500 0.46640100 1.0
Ge Ge15 1 0.79851350 0.59320850 0.96580200 1.0
O O16 1 0.64020950 0.93027750 0.84133400 1.0
O O17 1 0.35979050 0.93027750 0.15866600 1.0
O O18 1 0.61656300 0.75323000 0.36210100 1.0
O O19 1 0.88395450 0.90948750 0.61355900 1.0
O O20 1 0.88603500 0.08808400 0.11624300 1.0
O O21 1 0.36142700 0.06867100 0.65830800 1.0
O O22 1 0.63857300 0.06867100 0.34169200 1.0
O O23 1 0.38343700 0.75323000 0.63789900 1.0
O O24 1 0.61900800 0.24540200 0.86322400 1.0
O O25 1 0.11396500 0.08808400 0.88375700 1.0
O O26 1 0.11604550 0.90948750 0.38644100 1.0
O O27 1 0.38099200 0.24540200 0.13677600 1.0
O O28 1 0.14020950 0.43027750 0.84133400 1.0
O O29 1 0.85979050 0.43027750 0.15866600 1.0
O O30 1 0.11656300 0.25323000 0.36210100 1.0
O O31 1 0.38395450 0.40948750 0.61355900 1.0
O O32 1 0.38603500 0.58808400 0.11624300 1.0
O O33 1 0.86142700 0.56867100 0.65830800 1.0
O O34 1 0.13857300 0.56867100 0.34169200 1.0
O O35 1 0.88343700 0.25323000 0.63789900 1.0
O O36 1 0.11900800 0.74540200 0.86322400 1.0
O O37 1 0.61396500 0.58808400 0.88375700 1.0
O O38 1 0.61604550 0.40948750 0.38644100 1.0
O O39 1 0.88099200 0.74540200 0.13677600 1.0
|
[
[
3.9447775837088557,
0.6621595055734816,
6.668318125695213
],
[
1.516305395922348,
1.7366379295666523,
5.2644924431124736
],
[
2.096749127414414,
5.980570620463892,
1.2593555097821671
],
[
4.512104440200165,
4.841517220884018,
2.742973182040159
],
[
1.8178825505503218,
2.6136376056828152,
1.8118958305721782
],
[
4.215552726994218,
1.3568278950801318,
3.347873910281307
],
[
1.8328495432342025,
5.239243820595751,
4.616644396820453
],
[
4.217316793232043,
4.009484092090743,
6.180397691975593
],
[
3.428536574234431,
2.8385826925771553,
2.6314808568256667
],
[
5.308585938694807,
4.6835791626943735,
4.887037756547722
],
[
1.1500852107207031,
4.164937226442438,
1.334019036142847
],
[
2.057248526407202,
1.3651087715932975,
0.5704561691685552
],
[
4.474222339875248,
0.17104338789882764,
2.0510421910272867
],
[
2.6161010009797043,
3.766391130571381,
5.352529835345466
],
[
0.728044178930467,
1.9252608318509712,
3.099055287158731
],
[
2.7769128929977436,
5.695148038779468,
3.217164224501783
],
[
3.27467237305551,
0.8960926148604033,
4.750021357809877
],
[
3.966641559176156,
5.257715528380506,
7.419310415060952
],
[
1.580628197219065,
6.423832127738043,
5.92315361711548
],
[
4.88009905321675,
2.4606231332891064,
6.66420367278286
]
] |
[
[
5.133711311211531,
0,
0.7779593855759288
],
[
0.9058193533045779,
6.608839994545345,
0.508425359203216
],
[
0,
0,
6.692759039999999
]
] |
[
27,
27,
27,
27,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.792285
| 1.6039
| 0
| 5
| 5
|
[
"Co",
"Ge",
"O"
] |
mp-12645
|
mp-12645
|
LiHoO2
|
# generated using pymatgen
data_LiHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15786000
_cell_length_b 6.20707400
_cell_length_c 6.28394658
_cell_angle_alpha 60.45748329
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoO2
_chemical_formula_sum 'Li4 Ho4 O8'
_cell_volume 208.96016575
_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 0.34540400 0.70912400 0.06336600 1
Li Li1 1 0.84540400 0.29087600 0.43663400 1
Li Li2 1 0.65459600 0.29087600 0.93663400 1
Li Li3 1 0.15459600 0.70912400 0.56336600 1
Ho Ho4 1 0.86973200 0.76668200 0.97847200 1
Ho Ho5 1 0.63026800 0.76668200 0.47847200 1
Ho Ho6 1 0.13026800 0.23331800 0.02152800 1
Ho Ho7 1 0.36973200 0.23331800 0.52152800 1
O O8 1 0.60922600 0.54728500 0.26467200 1
O O9 1 0.82944100 0.00914400 0.15601200 1
O O10 1 0.10922600 0.45271500 0.23532800 1
O O11 1 0.39077400 0.45271500 0.73532800 1
O O12 1 0.17055900 0.99085600 0.84398800 1
O O13 1 0.32944100 0.99085600 0.34398800 1
O O14 1 0.67055900 0.00914400 0.65601200 1
O O15 1 0.89077400 0.54728500 0.76467200 1
|
# generated using pymatgen
data_LiHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20707400
_cell_length_b 6.15786000
_cell_length_c 6.28394658
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.54251671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoO2
_chemical_formula_sum 'Li4 Ho4 O8'
_cell_volume 208.96016578
_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 0.29087600 0.65459600 0.06336600 1.0
Li Li1 1 0.70912400 0.15459600 0.43663400 1.0
Li Li2 1 0.70912400 0.34540400 0.93663400 1.0
Li Li3 1 0.29087600 0.84540400 0.56336600 1.0
Ho Ho4 1 0.23331800 0.13026800 0.97847200 1.0
Ho Ho5 1 0.23331800 0.36973200 0.47847200 1.0
Ho Ho6 1 0.76668200 0.86973200 0.02152800 1.0
Ho Ho7 1 0.76668200 0.63026800 0.52152800 1.0
O O8 1 0.45271500 0.39077400 0.26467200 1.0
O O9 1 0.99085600 0.17055900 0.15601200 1.0
O O10 1 0.54728500 0.89077400 0.23532800 1.0
O O11 1 0.54728500 0.60922600 0.73532800 1.0
O O12 1 0.00914400 0.82944100 0.84398800 1.0
O O13 1 0.00914400 0.67055900 0.34398800 1.0
O O14 1 0.99085600 0.32944100 0.65601200 1.0
O O15 1 0.45271500 0.10922600 0.76467200 1.0
|
[
[
4.03091052456,
1.570757341188177,
-0.49204252742641325
],
[
0.9519805245600003,
3.8293352796818048,
0.5734983240110294
],
[
2.12694947544,
3.8293352796818048,
3.7154716140110295
],
[
5.205879475440001,
1.570757341188177,
2.6499307625735873
],
[
0.8021721064800009,
1.259938810116142,
5.434591957497069
],
[
2.2767578935200006,
1.259938810116142,
2.2926186674970706
],
[
5.355687893520001,
4.14015381075384,
-2.211162870912453
],
[
3.88110210648,
4.14015381075384,
0.9308104190875468
],
[
2.4063315836399997,
2.444702930857154,
0.27764253219021434
],
[
1.05027844374,
5.350714173944747,
-2.052161047616633
],
[
5.48526158364,
2.955389690012828,
-0.19618673560559852
],
[
3.7515284163600007,
2.955389690012828,
2.945786554394402
],
[
5.10758155626,
0.04937844692523534,
5.27559013420125
],
[
4.129208443740001,
0.04937844692523534,
2.13361684420125
],
[
2.0286515562599994,
5.350714173944747,
1.0898122423833672
],
[
0.6725984163600008,
2.444702930857154,
3.419615822190215
]
] |
[
[
6.15786,
0,
3.7706017692987605e-16
],
[
-3.3066030716238324e-16,
5.400092620869982,
-3.060517493415384
],
[
0,
0,
6.28394658
]
] |
[
3,
3,
3,
3,
67,
67,
67,
67,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.303179
| 4.4183
| 0
| 14
| 14
|
[
"Ho",
"Li",
"O"
] |
mp-754329
|
mp-754329
|
CdSnO3
|
# generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02233483
_cell_length_b 6.02233483
_cell_length_c 6.02233461
_cell_angle_alpha 54.91035605
_cell_angle_beta 54.91035605
_cell_angle_gamma 54.91035598
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd2 Sn2 O6'
_cell_volume 136.15066093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63432300 0.63432300 0.63432300 1
Cd Cd1 1 0.36567700 0.36567700 0.36567700 1
Sn Sn2 1 0.84558000 0.84558000 0.84558000 1
Sn Sn3 1 0.15442000 0.15442000 0.15442000 1
O O4 1 0.21208500 0.55620500 0.96085800 1
O O5 1 0.03914200 0.78791500 0.44379500 1
O O6 1 0.44379500 0.03914200 0.78791500 1
O O7 1 0.55620500 0.96085800 0.21208500 1
O O8 1 0.96085800 0.21208500 0.55620500 1
O O9 1 0.78791500 0.44379500 0.03914200 1
|
# generated using pymatgen
data_CdSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55324995
_cell_length_b 5.55324995
_cell_length_c 15.29381864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnO3
_chemical_formula_sum 'Cd6 Sn6 O18'
_cell_volume 408.45198494
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.30098967 1.0
Cd Cd1 1 0.33333333 0.66666667 0.03234367 1.0
Cd Cd2 1 0.00000000 0.00000000 0.63432300 1.0
Cd Cd3 1 0.00000000 0.00000000 0.36567700 1.0
Cd Cd4 1 0.66666667 0.33333333 0.96765633 1.0
Cd Cd5 1 0.66666667 0.33333333 0.69901033 1.0
Sn Sn6 1 0.66666667 0.33333333 0.17891333 1.0
Sn Sn7 1 0.00000000 0.00000000 0.15442000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.51224667 1.0
Sn Sn9 1 0.66666667 0.33333333 0.48775333 1.0
Sn Sn10 1 0.00000000 0.00000000 0.84558000 1.0
Sn Sn11 1 0.33333333 0.66666667 0.82108667 1.0
O O12 1 0.96903567 0.28219133 0.24304933 1.0
O O13 1 0.94885800 0.64648900 0.09028400 1.0
O O14 1 0.35351100 0.30236900 0.09028400 1.0
O O15 1 0.31315567 0.03096433 0.24304933 1.0
O O16 1 0.71780867 0.68684433 0.24304933 1.0
O O17 1 0.69763100 0.05114200 0.09028400 1.0
O O18 1 0.63570233 0.61552467 0.57638267 1.0
O O19 1 0.61552467 0.97982233 0.42361733 1.0
O O20 1 0.02017767 0.63570233 0.42361733 1.0
O O21 1 0.97982233 0.36429767 0.57638267 1.0
O O22 1 0.38447533 0.02017767 0.57638267 1.0
O O23 1 0.36429767 0.38447533 0.42361733 1.0
O O24 1 0.30236900 0.94885800 0.90971600 1.0
O O25 1 0.28219133 0.31315567 0.75695067 1.0
O O26 1 0.68684433 0.96903567 0.75695067 1.0
O O27 1 0.64648900 0.69763100 0.90971600 1.0
O O28 1 0.05114200 0.35351100 0.90971600 1.0
O O29 1 0.03096433 0.71780867 0.75695067 1.0
|
[
[
4.266806092687006,
2.910130668510034,
3.832532308392853
],
[
2.4597450377102934,
1.677643491515748,
7.310504465725337
],
[
5.687837104841348,
3.879330074234601,
7.1198700673636575
],
[
1.038714025555951,
0.7084440857911812,
4.02316670675453
],
[
3.1223542252591114,
0.9729980827290677,
3.598253506622901
],
[
3.953092279695603,
0.1795746561717292,
6.508729521086827
],
[
0.9911617723338789,
2.036031233348642,
5.627661506728652
],
[
5.73538935806342,
2.55174292667714,
5.515375267389536
],
[
2.7734588507016964,
4.4081995038540525,
4.63430725303136
],
[
3.6041969051381875,
3.614776077296714,
7.544783267495287
]
] |
[
[
4.927797363619671,
0,
2.560351082059094
],
[
1.7987537667776288,
4.587774160025782,
2.560351082059094
],
[
0,
0,
6.02233461
]
] |
[
48,
48,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.845154
| 0.9946
| 0
| 148
| 148
|
[
"Cd",
"O",
"Sn"
] |
mp-435
|
mp-435
|
ThSn3
|
# generated using pymatgen
data_ThSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76616100
_cell_length_b 4.76616100
_cell_length_c 4.76616100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn3
_chemical_formula_sum 'Th1 Sn3'
_cell_volume 108.26949869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ThSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76616100
_cell_length_b 4.76616100
_cell_length_c 4.76616100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn3
_chemical_formula_sum 'Th1 Sn3'
_cell_volume 108.26949869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.4592159532177372e-16,
2.3830805,
2.3830805
],
[
2.3830805,
2.3830805,
2.9184319064354744e-16
],
[
2.3830805,
0,
2.3830805
]
] |
[
[
4.766161,
0,
2.9184319064354744e-16
],
[
-2.9184319064354744e-16,
4.766161,
2.9184319064354744e-16
],
[
0,
0,
4.766161
]
] |
[
90,
50,
50,
50
] |
[
1,
1,
1
] | -0.448921
| 0
| 0
| 221
| 221
|
[
"Th",
"Sn"
] |
mp-1226331
|
mp-1226331
|
Cr4FeCu(SeS)4
|
# generated using pymatgen
data_Cr4FeCu(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22721820
_cell_length_b 7.22721820
_cell_length_c 7.22721820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4FeCu(SeS)4
_chemical_formula_sum 'Cr4 Fe1 Cu1 Se4 S4'
_cell_volume 266.93068641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64909400 0.11696900 0.11696900 1
Cr Cr1 1 0.11696900 0.64909400 0.11696900 1
Cr Cr2 1 0.11696900 0.11696900 0.64909400 1
Cr Cr3 1 0.11696900 0.11696900 0.11696900 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
Se Se6 1 0.89923200 0.36692300 0.36692300 1
Se Se7 1 0.36692300 0.89923200 0.36692300 1
Se Se8 1 0.36692300 0.36692300 0.89923200 1
Se Se9 1 0.36692300 0.36692300 0.36692300 1
S S10 1 0.34963600 0.88345500 0.88345500 1
S S11 1 0.88345500 0.34963600 0.88345500 1
S S12 1 0.88345500 0.88345500 0.34963600 1
S S13 1 0.88345500 0.88345500 0.88345500 1
|
# generated using pymatgen
data_Cr4FeCu(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22083000
_cell_length_b 10.22083000
_cell_length_c 10.22083000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4FeCu(SeS)4
_chemical_formula_sum 'Cr16 Fe4 Cu4 Se16 S16'
_cell_volume 1067.72274459
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.88303133 0.11696867 0.11696867 1.0
Cr Cr1 1 0.88303133 0.38303133 0.38303133 1.0
Cr Cr2 1 0.61696867 0.11696867 0.38303133 1.0
Cr Cr3 1 0.61696867 0.38303133 0.11696867 1.0
Cr Cr4 1 0.88303133 0.61696867 0.61696867 1.0
Cr Cr5 1 0.88303133 0.88303133 0.88303133 1.0
Cr Cr6 1 0.61696867 0.61696867 0.88303133 1.0
Cr Cr7 1 0.61696867 0.88303133 0.61696867 1.0
Cr Cr8 1 0.38303133 0.11696867 0.61696867 1.0
Cr Cr9 1 0.38303133 0.38303133 0.88303133 1.0
Cr Cr10 1 0.11696867 0.11696867 0.88303133 1.0
Cr Cr11 1 0.11696867 0.38303133 0.61696867 1.0
Cr Cr12 1 0.38303133 0.61696867 0.11696867 1.0
Cr Cr13 1 0.38303133 0.88303133 0.38303133 1.0
Cr Cr14 1 0.11696867 0.61696867 0.38303133 1.0
Cr Cr15 1 0.11696867 0.88303133 0.11696867 1.0
Fe Fe16 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe17 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe18 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe19 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.25000000 1.0
Se Se24 1 0.63307733 0.86692267 0.86692267 1.0
Se Se25 1 0.63307733 0.13307733 0.13307733 1.0
Se Se26 1 0.86692267 0.86692267 0.63307733 1.0
Se Se27 1 0.86692267 0.13307733 0.36692267 1.0
Se Se28 1 0.63307733 0.36692267 0.36692267 1.0
Se Se29 1 0.63307733 0.63307733 0.63307733 1.0
Se Se30 1 0.86692267 0.36692267 0.13307733 1.0
Se Se31 1 0.86692267 0.63307733 0.86692267 1.0
Se Se32 1 0.13307733 0.86692267 0.36692267 1.0
Se Se33 1 0.13307733 0.13307733 0.63307733 1.0
Se Se34 1 0.36692267 0.86692267 0.13307733 1.0
Se Se35 1 0.36692267 0.13307733 0.86692267 1.0
Se Se36 1 0.13307733 0.36692267 0.86692267 1.0
Se Se37 1 0.13307733 0.63307733 0.13307733 1.0
Se Se38 1 0.36692267 0.36692267 0.63307733 1.0
Se Se39 1 0.36692267 0.63307733 0.36692267 1.0
S S40 1 0.61654533 0.88345467 0.38345467 1.0
S S41 1 0.61654533 0.61654533 0.11654533 1.0
S S42 1 0.88345467 0.88345467 0.11654533 1.0
S S43 1 0.88345467 0.61654533 0.38345467 1.0
S S44 1 0.61654533 0.38345467 0.88345467 1.0
S S45 1 0.61654533 0.11654533 0.61654533 1.0
S S46 1 0.88345467 0.38345467 0.61654533 1.0
S S47 1 0.88345467 0.11654533 0.88345467 1.0
S S48 1 0.11654533 0.88345467 0.88345467 1.0
S S49 1 0.11654533 0.61654533 0.61654533 1.0
S S50 1 0.38345467 0.88345467 0.61654533 1.0
S S51 1 0.38345467 0.61654533 0.88345467 1.0
S S52 1 0.11654533 0.38345467 0.38345467 1.0
S S53 1 0.11654533 0.11654533 0.11654533 1.0
S S54 1 0.38345467 0.38345467 0.11654533 1.0
S S55 1 0.38345467 0.11654533 0.38345467 1.0
|
[
[
7.369140797590682,
5.210765003745602,
8.917935557662503
],
[
7.369140797590681,
5.210765003745602,
12.763719042337502
],
[
6.258958732529618,
2.070695937520149,
10.840827300000003
],
[
4.03859460240749,
5.210765003745602,
10.840827300000003
],
[
4.172636373262163,
2.950499474959318,
7.227218200000001
],
[
2.0863181866310825,
1.4752497374796607,
3.613609100000003
],
[
5.283206493505942,
3.73578671221764,
5.3036615535881015
],
[
5.283206493505943,
3.73578671221764,
9.150774846411903
],
[
4.1726405458985365,
0.5946318621854008,
7.227218200000001
],
[
1.9515086506837271,
3.73578671221764,
7.227218200000001
],
[
0.9726060711982378,
0.6877319226182673,
5.5426222961529
],
[
0.9726060711982378,
0.6877319226182673,
1.6845959038471006
],
[
2.086322359267455,
3.8377972810648826,
3.613609100000002
],
[
4.313754935405889,
0.687731922618268,
3.613609100000002
]
] |
[
[
6.258954559893245,
0,
3.6136091000000015
],
[
2.0863181866310816,
5.900998949918635,
3.613609100000001
],
[
0,
0,
7.2272182
]
] |
[
24,
24,
24,
24,
26,
29,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.788635
| 0
| 0.051029
| 216
| 216
|
[
"Cr",
"Cu",
"Fe",
"S",
"Se"
] |
mp-982596
|
mp-982596
|
TbSc
|
# generated using pymatgen
data_TbSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49575780
_cell_length_b 3.49575780
_cell_length_c 5.40402900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSc
_chemical_formula_sum 'Tb1 Sc1'
_cell_volume 57.19143446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.00000000 1
Sc Sc1 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_TbSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49575780
_cell_length_b 3.49575780
_cell_length_c 5.40402900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSc
_chemical_formula_sum 'Tb1 Sc1'
_cell_volume 57.19143233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.00000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
1.74787900118546,
1.0091383339527153,
5.404029000000001
],
[
9.068391222251515e-16,
2.0182766679054316,
2.7020145000000007
]
] |
[
[
3.4957580023709185,
0,
9.902676469598319e-16
],
[
-1.7478790011854586,
3.027415001858147,
2.1405343001821965e-16
],
[
0,
0,
5.404029
]
] |
[
65,
21
] |
[
1,
1,
1
] | 0.055425
| 0
| 0.055425
| 187
| 187
|
[
"Tb",
"Sc"
] |
mp-753432
|
mp-753432
|
LiMnFeO4
|
# generated using pymatgen
data_LiMnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95779245
_cell_length_b 5.95779245
_cell_length_c 5.95779245
_cell_angle_alpha 120.88961622
_cell_angle_beta 119.92210141
_cell_angle_gamma 89.30052509
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnFeO4
_chemical_formula_sum 'Li2 Mn2 Fe2 O8'
_cell_volume 148.59162379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13598200 0.38598200 0.75000000 1
Li Li1 1 0.86401800 0.61401800 0.25000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.27102000 0.78901000 0.01799000 1
O O7 1 0.27371100 0.24323600 0.03047500 1
O O8 1 0.71276100 0.24323600 0.46952500 1
O O9 1 0.27102000 0.25303000 0.48201000 1
O O10 1 0.72898000 0.74697000 0.51799000 1
O O11 1 0.72628900 0.75676400 0.96952500 1
O O12 1 0.28723900 0.75676400 0.53047500 1
O O13 1 0.72898000 0.21099000 0.98201000 1
|
# generated using pymatgen
data_LiMnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87750200
_cell_length_b 5.96480600
_cell_length_c 8.47686400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnFeO4
_chemical_formula_sum 'Li4 Mn4 Fe4 O16'
_cell_volume 297.18324712
_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 0.25000000 0.61401800 1.0
Li Li1 1 0.00000000 0.75000000 0.38598200 1.0
Li Li2 1 0.50000000 0.75000000 0.11401800 1.0
Li Li3 1 0.50000000 0.25000000 0.88598200 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.26799000 0.25000000 0.47898000 1.0
O O13 1 0.00000000 0.96952500 0.75676400 1.0
O O14 1 0.50000000 0.03047500 0.25676400 1.0
O O15 1 0.73201000 0.25000000 0.47898000 1.0
O O16 1 0.26799000 0.75000000 0.52102000 1.0
O O17 1 0.00000000 0.03047500 0.24323600 1.0
O O18 1 0.50000000 0.96952500 0.74323600 1.0
O O19 1 0.73201000 0.75000000 0.52102000 1.0
O O20 1 0.76799000 0.75000000 0.97898000 1.0
O O21 1 0.50000000 0.46952500 0.25676400 1.0
O O22 1 0.00000000 0.53047500 0.75676400 1.0
O O23 1 0.23201000 0.75000000 0.97898000 1.0
O O24 1 0.76799000 0.25000000 0.02102000 1.0
O O25 1 0.50000000 0.53047500 0.74323600 1.0
O O26 1 0.00000000 0.46952500 0.24323600 1.0
O O27 1 0.23201000 0.25000000 0.02102000 1.0
|
[
[
2.5897568911758877,
1.7757393220620323,
7.348475679464728
],
[
4.216117968986649,
3.10242418101208,
4.480342111020944
],
[
4.249511348752005,
4.878163503074112,
7.400348170201491
],
[
5.349922439038509e-17,
1.2246765300549292e-17,
2.978896224895062
],
[
0,
0,
0
],
[
0.8465739186707371,
2.439081751537056,
4.464835499853717
],
[
1.6813703103788635,
1.1170018789339105,
5.757183402878687
],
[
2.576511280443768,
3.840280557996561,
7.371834687125708
],
[
1.6267400010870687,
1.1038747409471374,
3.088990639469239
],
[
4.421689740070498,
1.1170018789339105,
7.311068099800006
],
[
2.3841851200920385,
3.7611616241402013,
4.517749690685665
],
[
4.229363579718768,
1.0378829450775509,
4.456983103359963
],
[
5.179134859075467,
3.7742887621269743,
8.739827151016431
],
[
5.124504549783672,
3.761161624140202,
6.071634387606984
]
] |
[
[
5.112727022821063,
0,
2.8991467907782362
],
[
1.6931478373414734,
4.878163503074112,
2.971878549917311
],
[
0,
0,
5.957792449790124
]
] |
[
3,
3,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.940788
| 0.634
| 0.007292
| 74
| 74
|
[
"Fe",
"Li",
"Mn",
"O"
] |
mp-5454
|
mp-5454
|
Er3(CuSi)4
|
# generated using pymatgen
data_Er3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81160272
_cell_length_b 7.81160272
_cell_length_c 7.81160272
_cell_angle_alpha 149.47792737
_cell_angle_beta 130.72321034
_cell_angle_gamma 59.08011363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CuSi)4
_chemical_formula_sum 'Er3 Cu4 Si4'
_cell_volume 182.02907845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87167000 0.87167000 0.00000000 1
Er Er1 1 0.12833000 0.12833000 0.00000000 1
Er Er2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.52297400 0.33173000 0.19124400 1
Cu Cu4 1 0.85951400 0.66827000 0.19124400 1
Cu Cu5 1 0.14048600 0.33173000 0.80875600 1
Cu Cu6 1 0.47702600 0.66827000 0.80875600 1
Si Si7 1 0.81527600 0.50000000 0.31527600 1
Si Si8 1 0.18472400 0.50000000 0.68472400 1
Si Si9 1 0.28428700 0.78428700 0.50000000 1
Si Si10 1 0.71571300 0.21571300 0.50000000 1
|
# generated using pymatgen
data_Er3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11229400
_cell_length_b 6.51315800
_cell_length_c 13.59236400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(CuSi)4
_chemical_formula_sum 'Er6 Cu8 Si8'
_cell_volume 364.05815692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.12833000 1.0
Er Er1 1 0.50000000 0.50000000 0.37167000 1.0
Er Er2 1 0.00000000 0.50000000 0.00000000 1.0
Er Er3 1 0.50000000 0.50000000 0.62833000 1.0
Er Er4 1 0.00000000 0.00000000 0.87167000 1.0
Er Er5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.69124400 0.16827000 1.0
Cu Cu7 1 0.00000000 0.19124400 0.33173000 1.0
Cu Cu8 1 0.50000000 0.30875600 0.16827000 1.0
Cu Cu9 1 0.00000000 0.80875600 0.33173000 1.0
Cu Cu10 1 0.00000000 0.19124400 0.66827000 1.0
Cu Cu11 1 0.50000000 0.69124400 0.83173000 1.0
Cu Cu12 1 0.00000000 0.80875600 0.66827000 1.0
Cu Cu13 1 0.50000000 0.30875600 0.83173000 1.0
Si Si14 1 0.50000000 0.81527600 0.00000000 1.0
Si Si15 1 0.50000000 0.18472400 0.00000000 1.0
Si Si16 1 0.00000000 0.50000000 0.21571300 1.0
Si Si17 1 0.50000000 0.00000000 0.28428700 1.0
Si Si18 1 0.00000000 0.31527600 0.50000000 1.0
Si Si19 1 0.00000000 0.68472400 0.50000000 1.0
Si Si20 1 0.50000000 0.00000000 0.71571300 1.0
Si Si21 1 0.00000000 0.50000000 0.78428700 1.0
|
[
[
0.41405047038207904,
0.7537648603240051,
1.5175675913722992
],
[
2.812400635221287,
5.119880119992408,
2.4963388554032093
],
[
3.596865902541084,
2.936822490158207,
5.3715416420005875
],
[
2.297819695192675,
2.8018813703804177,
0.6103094614323185
],
[
1.2119898401129172,
0.8251648887047318,
4.442155326445688
],
[
2.014461265490449,
5.048480091611682,
-0.4282488796701786
],
[
0.9286314104106916,
3.0717636099359966,
3.4035969853431904
],
[
1.8467913438403543,
1.0850031953439687,
6.7688141710073175
],
[
1.3796597617630129,
4.788641784972445,
-2.754907724231807
],
[
0.3255726504053024,
4.203844069797202,
1.193280863667569
],
[
2.900878455198064,
1.6698009105192115,
2.8206255831079416
]
] |
[
[
3.9672806994788004,
0,
-1.082425882774336
],
[
-0.7408295938754333,
5.873644980316414,
-2.715270390450154
],
[
0,
0,
7.811602720000001
]
] |
[
68,
68,
68,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.61261
| 0
| 0
| 71
| 71
|
[
"Cu",
"Er",
"Si"
] |
mp-998569
|
mp-998569
|
InGeCl3
|
# generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82655071
_cell_length_b 7.82655071
_cell_length_c 7.82655069
_cell_angle_alpha 60.53104588
_cell_angle_beta 60.53104588
_cell_angle_gamma 60.53104374
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGeCl3
_chemical_formula_sum 'In2 Ge2 Cl6'
_cell_volume 343.06494975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71015100 0.71015100 0.71015100 1
In In1 1 0.21015100 0.21015100 0.21015100 1
Ge Ge2 1 0.01314700 0.01314700 0.01314700 1
Ge Ge3 1 0.51314700 0.51314700 0.51314700 1
Cl Cl4 1 0.80680500 0.13236900 0.30902900 1
Cl Cl5 1 0.13236900 0.30902900 0.80680500 1
Cl Cl6 1 0.30902900 0.80680500 0.13236900 1
Cl Cl7 1 0.80902900 0.63236900 0.30680500 1
Cl Cl8 1 0.30680500 0.80902900 0.63236900 1
Cl Cl9 1 0.63236900 0.30680500 0.80902900 1
|
# generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88928812
_cell_length_b 7.88928812
_cell_length_c 19.09375448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGeCl3
_chemical_formula_sum 'In6 Ge6 Cl18'
_cell_volume 1029.19483868
_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 0.33333333 0.66666667 0.37681767 1.0
In In1 1 0.33333333 0.66666667 0.87681767 1.0
In In2 1 0.00000000 0.00000000 0.71015100 1.0
In In3 1 0.00000000 0.00000000 0.21015100 1.0
In In4 1 0.66666667 0.33333333 0.04348433 1.0
In In5 1 0.66666667 0.33333333 0.54348433 1.0
Ge Ge6 1 0.33333333 0.66666667 0.67981367 1.0
Ge Ge7 1 0.33333333 0.66666667 0.17981367 1.0
Ge Ge8 1 0.00000000 0.00000000 0.01314700 1.0
Ge Ge9 1 0.00000000 0.00000000 0.51314700 1.0
Ge Ge10 1 0.66666667 0.33333333 0.34648033 1.0
Ge Ge11 1 0.66666667 0.33333333 0.84648033 1.0
Cl Cl12 1 0.72407067 0.77370533 0.08273433 1.0
Cl Cl13 1 0.04963467 0.27592933 0.08273433 1.0
Cl Cl14 1 0.22629467 0.95036533 0.08273433 1.0
Cl Cl15 1 0.55962800 0.94259600 0.24940100 1.0
Cl Cl16 1 0.05740400 0.61703200 0.24940100 1.0
Cl Cl17 1 0.38296800 0.44037200 0.24940100 1.0
Cl Cl18 1 0.39073733 0.10703867 0.41606767 1.0
Cl Cl19 1 0.71630133 0.60926267 0.41606767 1.0
Cl Cl20 1 0.89296133 0.28369867 0.41606767 1.0
Cl Cl21 1 0.22629467 0.27592933 0.58273433 1.0
Cl Cl22 1 0.72407067 0.95036533 0.58273433 1.0
Cl Cl23 1 0.04963467 0.77370533 0.58273433 1.0
Cl Cl24 1 0.05740400 0.44037200 0.74940100 1.0
Cl Cl25 1 0.38296800 0.94259600 0.74940100 1.0
Cl Cl26 1 0.55962800 0.61703200 0.74940100 1.0
Cl Cl27 1 0.89296133 0.60926267 0.91606767 1.0
Cl Cl28 1 0.39073733 0.28369867 0.91606767 1.0
Cl Cl29 1 0.71630133 0.10703867 0.91606767 1.0
|
[
[
2.6262607327028293,
1.86456495976117,
4.500521193446894
],
[
7.156655408383664,
5.081006899807832,
12.264082898760511
],
[
8.941667153759319,
6.348310755721736,
15.322988319147719
],
[
4.411272478078484,
3.131868815675076,
7.559426613834101
],
[
6.3460860576601075,
1.242801001214629,
9.492403435286045
],
[
6.657665736266058,
5.581369473769251,
7.513114482312075
],
[
2.868911809421156,
4.444936207511964,
10.194850291768441
],
[
2.934103992664111,
1.2284942674653014,
7.5761034669984575
],
[
2.858754465138673,
4.459242941261292,
6.281574946768441
],
[
5.549410469863703,
2.364927533722589,
5.579128090286044
]
] |
[
[
6.81397027875705,
0,
3.8502863603136173
],
[
2.2468190726046213,
6.432883880093324,
3.8502863603136173
],
[
0,
0,
7.82655069
]
] |
[
49,
49,
32,
32,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.188151
| 3.2936
| 0.019329
| 161
| 161
|
[
"Cl",
"Ge",
"In"
] |
mp-1222426
|
mp-1222426
|
LiCNO
|
# generated using pymatgen
data_LiCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12647560
_cell_length_b 5.12647560
_cell_length_c 5.12647618
_cell_angle_alpha 37.40881645
_cell_angle_beta 37.40881645
_cell_angle_gamma 37.40881010
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCNO
_chemical_formula_sum 'Li1 C1 N1 O1'
_cell_volume 44.58434040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99474100 0.99474100 0.99474100 1
C C1 1 0.50253800 0.50253800 0.50253800 1
N N2 1 0.58604000 0.58604000 0.58604000 1
O O3 1 0.41668100 0.41668100 0.41668100 1
|
# generated using pymatgen
data_LiCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28797636
_cell_length_b 3.28797636
_cell_length_c 14.28616178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCNO
_chemical_formula_sum 'Li3 C3 N3 O3'
_cell_volume 133.75301129
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00525900 1.0
Li Li1 1 0.66666667 0.33333333 0.33859233 1.0
Li Li2 1 0.33333333 0.66666667 0.67192567 1.0
C C3 1 0.33333333 0.66666667 0.16412867 1.0
C C4 1 0.00000000 0.00000000 0.49746200 1.0
C C5 1 0.66666667 0.33333333 0.83079533 1.0
N N6 1 0.33333333 0.66666667 0.08062667 1.0
N N7 1 0.00000000 0.00000000 0.41396000 1.0
N N8 1 0.66666667 0.33333333 0.74729333 1.0
O O9 1 0.33333333 0.66666667 0.24998567 1.0
O O10 1 0.00000000 0.00000000 0.58331900 1.0
O O11 1 0.66666667 0.33333333 0.91665233 1.0
|
[
[
4.469364146590036,
2.777855306372061,
2.178606516041546
],
[
2.2578996135668117,
1.4033581102554367,
3.5839654596148414
],
[
2.633073497993573,
1.6365408922988824,
2.475842801913411
],
[
1.8721447311061705,
1.163598893495309,
4.723340408984578
]
] |
[
[
3.114324053102948,
0,
1.0544081833108752
],
[
1.378668742599688,
2.7925412809686754,
1.0544081833108752
],
[
0,
0,
5.12647618
]
] |
[
3,
6,
7,
8
] |
[
1,
1,
1
] | -1.242628
| 4.8114
| 0.056456
| 160
| 160
|
[
"C",
"Li",
"N",
"O"
] |
mp-36069
|
mp-36069
|
Co2TcO4
|
# generated using pymatgen
data_Co2TcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12852882
_cell_length_b 6.12152875
_cell_length_c 6.17475506
_cell_angle_alpha 59.71126823
_cell_angle_beta 59.73495382
_cell_angle_gamma 56.02642114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2TcO4
_chemical_formula_sum 'Co4 Tc2 O8'
_cell_volume 157.69911137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00928800 0.00863300 0.99105100 1
Co Co1 1 0.24071200 0.24136700 0.25894900 1
Co Co2 1 0.62499900 0.62499900 0.12500100 1
Co Co3 1 0.62499900 0.62500000 0.62500000 1
Tc Tc4 1 0.12499600 0.62500300 0.62500200 1
Tc Tc5 1 0.62500700 0.12499500 0.62499800 1
O O6 1 0.37619200 0.37711200 0.38221100 1
O O7 1 0.36540000 0.83699700 0.39885800 1
O O8 1 0.37599300 0.37721800 0.86446600 1
O O9 1 0.83727500 0.36554400 0.39871600 1
O O10 1 0.41272500 0.88445700 0.85128200 1
O O11 1 0.87400700 0.87278400 0.38553000 1
O O12 1 0.88459800 0.41300600 0.85114200 1
O O13 1 0.87380800 0.87288500 0.86779400 1
|
# generated using pymatgen
data_Co2TcO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75355070
_cell_length_b 6.17475506
_cell_length_c 8.87777388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2TcO4
_chemical_formula_sum 'Co8 Tc4 O16'
_cell_volume 315.39859788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.75000000 0.11603900 1.0
Co Co1 1 0.00000000 0.75000000 0.38396100 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.00000000 0.25000000 0.61603900 1.0
Co Co5 1 0.50000000 0.25000000 0.88396100 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc9 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc10 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.25000000 0.25000000 1.0
O O12 1 0.50000000 0.99113800 0.74834750 1.0
O O13 1 0.73580050 0.75000000 0.52380100 1.0
O O14 1 0.50000000 0.50886200 0.74834750 1.0
O O15 1 0.26419950 0.75000000 0.52380100 1.0
O O16 1 0.23580050 0.75000000 0.97619900 1.0
O O17 1 0.00000000 0.99113800 0.75165250 1.0
O O18 1 0.76419950 0.75000000 0.97619900 1.0
O O19 1 0.00000000 0.50886200 0.75165250 1.0
O O20 1 0.00000000 0.49113800 0.24834750 1.0
O O21 1 0.23580050 0.25000000 0.02380100 1.0
O O22 1 0.00000000 0.00886200 0.24834750 1.0
O O23 1 0.76419950 0.25000000 0.02380100 1.0
O O24 1 0.73580050 0.25000000 0.47619900 1.0
O O25 1 0.50000000 0.49113800 0.25165250 1.0
O O26 1 0.26419950 0.25000000 0.47619900 1.0
O O27 1 0.50000000 0.00886200 0.25165250 1.0
|
[
[
1.6865601088014828,
5.023424669013289,
9.071985646911836
],
[
1.651727760313906,
1.3125568660102476,
3.013189343167473
],
[
3.383241624171776,
0.6336032222875813,
5.887393637766083
],
[
4.21031907341598,
3.167990767511768,
4.330247654583537
],
[
1.669126913432338,
3.1680009050822235,
6.042576600627624
],
[
4.210356423983106,
3.167980629941312,
7.391021468306948
],
[
2.5441808019425087,
1.9373454707863045,
7.455901526875102
],
[
2.5168687397164033,
2.0217255384771335,
4.625817976475252
],
[
3.3408954782371216,
4.381792490924526,
5.954054185723483
],
[
4.9148726830262115,
2.0210057709747553,
5.896249342375795
],
[
3.50577232021022,
4.314965626478325,
8.885767974461373
],
[
5.079746216682896,
1.954168768958099,
8.82796323815684
],
[
5.903769407115557,
4.314255996546403,
10.15618771810557
],
[
5.87647578040137,
4.398661408163371,
7.326118476075402
]
] |
[
[
5.082360442437455,
0,
2.6968422197147035
],
[
1.6541582068048202,
5.06878522801883,
3.0072427981205063
],
[
0,
0,
6.12152875
]
] |
[
27,
27,
27,
27,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.488579
| 0
| 0.052511
| 74
| 74
|
[
"Co",
"O",
"Tc"
] |
mp-1223940
|
mp-1223940
|
Ho9Er3(MnBi2)2
|
# generated using pymatgen
data_Ho9Er3(MnBi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28130500
_cell_length_b 8.24111289
_cell_length_c 14.26926310
_cell_angle_alpha 90.00325010
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho9Er3(MnBi2)2
_chemical_formula_sum 'Ho9 Er3 Mn2 Bi4'
_cell_volume 503.45838291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.69614200 0.69622800 1
Ho Ho1 1 0.50000000 0.69609300 0.30375200 1
Ho Ho2 1 0.50000000 0.19612500 0.80377400 1
Ho Ho3 1 0.00000000 0.23373700 0.00008200 1
Ho Ho4 1 0.00000000 0.73374800 0.49999600 1
Ho Ho5 1 0.00000000 0.38298400 0.38350600 1
Ho Ho6 1 0.00000000 0.88303500 0.88357500 1
Ho Ho7 1 0.00000000 0.88313900 0.11650500 1
Ho Ho8 1 0.00000000 0.38299500 0.61646500 1
Er Er9 1 0.50000000 0.10804200 0.49998100 1
Er Er10 1 0.50000000 0.60807400 0.99999400 1
Er Er11 1 0.50000000 0.19593700 0.19608600 1
Mn Mn12 1 0.50000000 0.99981400 0.00011000 1
Mn Mn13 1 0.50000000 0.49968400 0.50001500 1
Bi Bi14 1 0.00000000 0.00018200 0.33320200 1
Bi Bi15 1 0.00000000 0.50009200 0.83330000 1
Bi Bi16 1 0.00000000 0.49992200 0.16671200 1
Bi Bi17 1 0.00000000 0.00005500 0.66671700 1
|
# generated using pymatgen
data_Ho9Er3(MnBi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24111289
_cell_length_b 4.28130500
_cell_length_c 14.26926310
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00325010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho9Er3(MnBi2)2
_chemical_formula_sum 'Ho9 Er3 Mn2 Bi4'
_cell_volume 503.45838267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.30385800 0.50000000 0.30377200 1.0
Ho Ho1 1 0.30390700 0.50000000 0.69624800 1.0
Ho Ho2 1 0.80387500 0.50000000 0.19622600 1.0
Ho Ho3 1 0.76626300 0.00000000 0.99991800 1.0
Ho Ho4 1 0.26625200 0.00000000 0.50000400 1.0
Ho Ho5 1 0.61701600 0.00000000 0.61649400 1.0
Ho Ho6 1 0.11696500 0.00000000 0.11642500 1.0
Ho Ho7 1 0.11686100 0.00000000 0.88349500 1.0
Ho Ho8 1 0.61700500 0.00000000 0.38353500 1.0
Er Er9 1 0.89195800 0.50000000 0.50001900 1.0
Er Er10 1 0.39192600 0.50000000 0.00000600 1.0
Er Er11 1 0.80406300 0.50000000 0.80391400 1.0
Mn Mn12 1 0.00018600 0.50000000 0.99989000 1.0
Mn Mn13 1 0.50031600 0.50000000 0.49998500 1.0
Bi Bi14 1 0.99981800 0.00000000 0.66679800 1.0
Bi Bi15 1 0.49990800 0.00000000 0.16670000 1.0
Bi Bi16 1 0.50007800 0.00000000 0.83328800 1.0
Bi Bi17 1 0.99994500 0.00000000 0.33333333 1.0
|
[
[
2.1406524999999994,
5.736984800240377,
9.934335079433344
],
[
2.1406524999999994,
5.736580985709415,
4.333991797904104
],
[
2.1406525,
1.6162882629508688,
11.469170995074835
],
[
-1.1794897856873111e-16,
1.9262530004708591,
0.001060812976612181
],
[
-3.7026584206543813e-16,
6.046900091083105,
7.134231462865983
],
[
-1.9326239152623212e-16,
3.1562143739858537,
5.472168978338419
],
[
-4.455994399279511e-16,
7.27719110911317,
12.607551345309222
],
[
-4.456519206809817e-16,
7.278048184852351,
1.6620276505746479
],
[
-1.9326794237511036e-16,
3.1563050262274976,
8.796322235709077
],
[
2.1406525,
0.8903863174288733,
7.134309926885254
],
[
2.1406524999999994,
5.011206471411532,
14.268893224004515
],
[
2.1406525,
1.6147389337300415,
2.797911128247651
],
[
2.1406524999999994,
8.239580029746131,
0.0011022292080923436
],
[
2.1406524999999994,
4.117952246701552,
7.134611998327347
],
[
-9.184131780380968e-20,
0.0014998825435668993,
4.754546918365444
],
[
-2.5235773792935597e-16,
4.121314620755262,
11.89034315988036
],
[
-2.522719520830557e-16,
4.119913631566217,
2.378623688048596
],
[
-2.775424439126117e-20,
0.0004532612082207663,
9.512842040955448
]
] |
[
[
4.281305,
0,
2.621543232211779e-16
],
[
-5.046226252956576e-16,
8.241112876741205,
-0.0004674766835709318
],
[
0,
0,
14.2692631
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
68,
68,
68,
25,
25,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.39786
| 0
| 0.010146
| 6
| 6
|
[
"Bi",
"Er",
"Ho",
"Mn"
] |
mp-1227835
|
mp-1227835
|
BaNaTiNbO6
|
# generated using pymatgen
data_BaNaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68363380
_cell_length_b 5.68363380
_cell_length_c 5.68363380
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTiNbO6
_chemical_formula_sum 'Ba1 Na1 Ti1 Nb1 O6'
_cell_volume 129.82647531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1
Nb Nb3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.99797100 0.50202900 0.50202900 1
O O5 1 0.50202900 0.99797100 0.99797100 1
O O6 1 0.99797100 0.50202900 0.99797100 1
O O7 1 0.50202900 0.99797100 0.50202900 1
O O8 1 0.50202900 0.50202900 0.99797100 1
O O9 1 0.99797100 0.99797100 0.50202900 1
|
# generated using pymatgen
data_BaNaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03787200
_cell_length_b 8.03787200
_cell_length_c 8.03787200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTiNbO6
_chemical_formula_sum 'Ba4 Na4 Ti4 Nb4 O24'
_cell_volume 519.30590192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
Na Na4 1 0.00000000 0.00000000 0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.50000000 0.00000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti9 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti10 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti11 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb12 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb13 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb14 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.75000000 0.75000000 0.00202900 1.0
O O17 1 0.75000000 0.75000000 0.49797100 1.0
O O18 1 0.75000000 0.50202900 0.25000000 1.0
O O19 1 0.75000000 0.99797100 0.25000000 1.0
O O20 1 0.50202900 0.75000000 0.25000000 1.0
O O21 1 0.99797100 0.75000000 0.25000000 1.0
O O22 1 0.75000000 0.25000000 0.50202900 1.0
O O23 1 0.75000000 0.25000000 0.99797100 1.0
O O24 1 0.75000000 0.00202900 0.75000000 1.0
O O25 1 0.75000000 0.49797100 0.75000000 1.0
O O26 1 0.50202900 0.25000000 0.75000000 1.0
O O27 1 0.99797100 0.25000000 0.75000000 1.0
O O28 1 0.25000000 0.75000000 0.50202900 1.0
O O29 1 0.25000000 0.75000000 0.99797100 1.0
O O30 1 0.25000000 0.50202900 0.75000000 1.0
O O31 1 0.25000000 0.99797100 0.75000000 1.0
O O32 1 0.00202900 0.75000000 0.75000000 1.0
O O33 1 0.49797100 0.75000000 0.75000000 1.0
O O34 1 0.25000000 0.25000000 0.00202900 1.0
O O35 1 0.25000000 0.25000000 0.49797100 1.0
O O36 1 0.25000000 0.00202900 0.25000000 1.0
O O37 1 0.25000000 0.49797100 0.25000000 1.0
O O38 1 0.00202900 0.25000000 0.25000000 1.0
O O39 1 0.49797100 0.25000000 0.25000000 1.0
|
[
[
3.281447504405256,
2.3203337824726282,
5.683633799999999
],
[
0,
0,
0
],
[
1.6407237522026272,
1.1601668912363134,
2.8418168999999995
],
[
4.922171256607883,
3.480500673708943,
8.5254507
],
[
0.8270199330877502,
2.310917867983354,
1.432440542980199
],
[
2.4544275713175043,
0.009415914489272655,
4.2511932570198
],
[
2.4544275713175043,
0.009415914489272655,
1.4324405429801998
],
[
0.8270199330877502,
2.310917867983354,
4.251193257019799
],
[
0.013316113972875271,
0.009415914489272655,
2.8418168999999986
],
[
3.2681313904323797,
2.310917867983355,
2.8418169
]
] |
[
[
4.922171256607884,
0,
2.8418168999999995
],
[
1.6407237522026266,
4.640667564945258,
2.8418169
],
[
0,
0,
5.683633799999999
]
] |
[
56,
11,
22,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.139647
| 1.5651
| 0.02937
| 216
| 216
|
[
"Ba",
"Na",
"Nb",
"O",
"Ti"
] |
mp-1188649
|
mp-1188649
|
Tb5Ir3
|
# generated using pymatgen
data_Tb5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34689962
_cell_length_b 8.34689962
_cell_length_c 6.28125000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ir3
_chemical_formula_sum 'Tb10 Ir6'
_cell_volume 378.98943650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666700 0.33333300 0.50000000 1
Tb Tb1 1 0.33333300 0.66666700 0.50000000 1
Tb Tb2 1 0.33333300 0.66666700 0.00000000 1
Tb Tb3 1 0.66666700 0.33333300 0.00000000 1
Tb Tb4 1 0.73934100 0.73934100 0.25000000 1
Tb Tb5 1 0.26065900 0.00000000 0.25000000 1
Tb Tb6 1 0.00000000 0.26065900 0.25000000 1
Tb Tb7 1 0.26065900 0.26065900 0.75000000 1
Tb Tb8 1 0.73934100 0.00000000 0.75000000 1
Tb Tb9 1 0.00000000 0.73934100 0.75000000 1
Ir Ir10 1 0.38938800 0.38938800 0.25000000 1
Ir Ir11 1 0.61061200 0.00000000 0.25000000 1
Ir Ir12 1 0.00000000 0.61061200 0.25000000 1
Ir Ir13 1 0.61061200 0.61061200 0.75000000 1
Ir Ir14 1 0.38938800 0.00000000 0.75000000 1
Ir Ir15 1 0.00000000 0.38938800 0.75000000 1
|
# generated using pymatgen
data_Tb5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34689962
_cell_length_b 8.34689962
_cell_length_c 6.28125000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ir3
_chemical_formula_sum 'Tb10 Ir6'
_cell_volume 378.98942521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.00000000 1.0
Tb Tb4 1 0.73934100 0.73934100 0.25000000 1.0
Tb Tb5 1 0.26065900 0.00000000 0.25000000 1.0
Tb Tb6 1 0.00000000 0.26065900 0.25000000 1.0
Tb Tb7 1 0.26065900 0.26065900 0.75000000 1.0
Tb Tb8 1 0.73934100 0.00000000 0.75000000 1.0
Tb Tb9 1 0.00000000 0.73934100 0.75000000 1.0
Ir Ir10 1 0.38938800 0.38938800 0.25000000 1.0
Ir Ir11 1 0.61061200 0.00000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.61061200 0.25000000 1.0
Ir Ir13 1 0.61061200 0.61061200 0.75000000 1.0
Ir Ir14 1 0.38938800 0.00000000 0.75000000 1.0
Ir Ir15 1 0.00000000 0.38938800 0.75000000 1.0
|
[
[
3.140625000000001,
2.4095424450645364,
4.1734496821544775
],
[
3.1406250000000018,
4.819084890129072,
-2.5569104610094395e-7
],
[
1.845019756781998e-15,
4.819084890129072,
-2.5569104654503316e-7
],
[
6.281250000000001,
2.4095424450645364,
4.1734496821544775
],
[
4.710937500000001,
1.8842067725642309,
-1.0878473539970481
],
[
4.710937500000002,
5.344420562629376,
3.0856022724109
],
[
4.710937500000003,
7.228627335193607,
-1.99775568548699
],
[
1.5703125000000027,
5.344420562629376,
-3.085602839539521
],
[
1.5703125000000013,
1.8842067725642317,
1.0878471540525303
],
[
1.5703125000000033,
7.228627335193606,
1.9977549184138517
],
[
4.710937500000002,
4.413886594397239,
-2.5483587695757515
],
[
4.710937500000001,
2.8147407407963687,
1.625091125271742
],
[
4.710937500000003,
7.228627335193607,
0.9232668772308708
],
[
1.570312500000001,
2.8147407407963687,
6.721808196039182
],
[
1.5703125000000018,
4.41388659439724,
2.548358301191687
],
[
1.5703125000000027,
7.228627335193607,
-0.9232676443040095
]
] |
[
[
6.28125,
0,
3.846156353572156e-16
],
[
2.7675296351729967e-15,
7.228627335193607,
-4.17345019353657
],
[
0,
0,
8.34689962
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.750097
| 0
| 0.03945
| 193
| 193
|
[
"Ir",
"Tb"
] |
mp-1183145
|
mp-1183145
|
AcPdO3
|
# generated using pymatgen
data_AcPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09239600
_cell_length_b 4.09239600
_cell_length_c 4.09239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPdO3
_chemical_formula_sum 'Ac1 Pd1 O3'
_cell_volume 68.53824104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AcPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09239600
_cell_length_b 4.09239600
_cell_length_c 4.09239600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPdO3
_chemical_formula_sum 'Ac1 Pd1 O3'
_cell_volume 68.53824104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.046198,
2.046198,
2.0461980000000004
],
[
2.046198,
2.046198,
2.505869831121716e-16
],
[
2.046198,
0,
2.046198
],
[
-1.252934915560858e-16,
2.046198,
2.046198
]
] |
[
[
4.092396,
0,
2.505869831121716e-16
],
[
-2.505869831121716e-16,
4.092396,
2.505869831121716e-16
],
[
0,
0,
4.092396
]
] |
[
89,
46,
8,
8,
8
] |
[
1,
1,
1
] | -2.236955
| 0
| 0.0081
| 221
| 221
|
[
"Ac",
"O",
"Pd"
] |
mp-544
|
mp-544
|
Ti3Ir
|
# generated using pymatgen
data_Ti3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01670600
_cell_length_b 5.01670600
_cell_length_c 5.01670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Ir
_chemical_formula_sum 'Ti6 Ir2'
_cell_volume 126.25714102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 1
Ti Ti1 1 0.50000000 0.75000000 0.00000000 1
Ti Ti2 1 0.25000000 0.00000000 0.50000000 1
Ti Ti3 1 0.75000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.25000000 1
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1
Ir Ir7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01670600
_cell_length_b 5.01670600
_cell_length_c 5.01670600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Ir
_chemical_formula_sum 'Ti6 Ir2'
_cell_volume 126.25714102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.75000000 0.00000000 1.0
Ti Ti2 1 0.25000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.75000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.508353,
1.2541765,
2.3038848544362457e-16
],
[
2.5083529999999996,
3.7625295000000003,
3.8398080907270764e-16
],
[
1.2541765,
0,
2.508353
],
[
3.7625295000000003,
0,
2.5083530000000005
],
[
-1.5359232362908305e-16,
2.508353,
1.2541765000000002
],
[
-1.5359232362908305e-16,
2.508353,
3.7625295000000003
],
[
2.508353,
2.508353,
2.5083530000000005
],
[
0,
0,
0
]
] |
[
[
5.016706,
0,
3.071846472581661e-16
],
[
-3.071846472581661e-16,
5.016706,
3.071846472581661e-16
],
[
0,
0,
5.016706
]
] |
[
22,
22,
22,
22,
22,
22,
77,
77
] |
[
1,
1,
1
] | -0.576284
| 0
| 0
| 223
| 223
|
[
"Ti",
"Ir"
] |
mp-1105272
|
mp-1105272
|
Sr2ZnWO6
|
# generated using pymatgen
data_Sr2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67528300
_cell_length_b 5.73651100
_cell_length_c 9.88713740
_cell_angle_alpha 54.44102534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnWO6
_chemical_formula_sum 'Sr4 Zn2 W2 O12'
_cell_volume 261.86216393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01289900 0.75335600 0.25003400 1
Sr Sr1 1 0.48710100 0.75335600 0.75003400 1
Sr Sr2 1 0.98710100 0.24664400 0.74996600 1
Sr Sr3 1 0.51289900 0.24664400 0.24996600 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.50000000 0.00000000 0.00000000 1
W W6 1 0.50000000 0.50000000 0.50000000 1
W W7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.75950600 0.74953200 0.47027100 1
O O9 1 0.74049400 0.74953200 0.97027100 1
O O10 1 0.24049400 0.25046800 0.52972900 1
O O11 1 0.25950600 0.25046800 0.02972900 1
O O12 1 0.27939600 0.78799700 0.47003500 1
O O13 1 0.22060400 0.78799700 0.97003500 1
O O14 1 0.72060400 0.21200300 0.52996500 1
O O15 1 0.77939600 0.21200300 0.02996500 1
O O16 1 0.49471600 0.68180100 0.26098300 1
O O17 1 0.00528400 0.68180100 0.76098300 1
O O18 1 0.50528400 0.31819900 0.73901700 1
O O19 1 0.99471600 0.31819900 0.23901700 1
|
# generated using pymatgen
data_Sr2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73651100
_cell_length_b 5.67528300
_cell_length_c 9.88713740
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.55897466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnWO6
_chemical_formula_sum 'Sr4 Zn2 W2 O12'
_cell_volume 261.86216391
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75335600 0.98710100 0.74996600 1.0
Sr Sr1 1 0.75335600 0.51289900 0.24996600 1.0
Sr Sr2 1 0.24664400 0.01289900 0.25003400 1.0
Sr Sr3 1 0.24664400 0.48710100 0.75003400 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.00000000 1.0
W W6 1 0.50000000 0.50000000 0.50000000 1.0
W W7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.74953200 0.24049400 0.52972900 1.0
O O9 1 0.74953200 0.25950600 0.02972900 1.0
O O10 1 0.25046800 0.75950600 0.47027100 1.0
O O11 1 0.25046800 0.74049400 0.97027100 1.0
O O12 1 0.78799700 0.72060400 0.52996500 1.0
O O13 1 0.78799700 0.77939600 0.02996500 1.0
O O14 1 0.21200300 0.27939600 0.47003500 1.0
O O15 1 0.21200300 0.22060400 0.97003500 1.0
O O16 1 0.68180100 0.50528400 0.73901700 1.0
O O17 1 0.68180100 0.99471600 0.23901700 1.0
O O18 1 0.31819900 0.49471600 0.26098300 1.0
O O19 1 0.31819900 0.00528400 0.76098300 1.0
|
[
[
5.602077524583001,
5.717056457728689,
2.001690055954153
],
[
2.9108469754170003,
2.8488048559342607,
6.028103378059001
],
[
0.07320547541699997,
0.01944674586016561,
6.032221162192971
],
[
2.764436024583,
2.8876983476545948,
2.005807840088123
],
[
-1.7562975716434077e-16,
2.8682516017944284,
4.016955609073562
],
[
2.8376415,
7.317047115311887e-34,
8.043368931178408
],
[
2.8376415,
0,
4.021684465589204
],
[
5.675283,
2.868251601794428,
8.038640074662766
],
[
1.3648715098019992,
4.475602589930415,
3.775184271300331
],
[
1.4727699901980003,
1.607350988135987,
7.8015975934051776
],
[
4.310411490198001,
1.2609006136584413,
4.258726946846791
],
[
4.202513009802,
4.12915221545287,
0.23231362474194464
],
[
4.089631630932001,
4.2563018089604165,
3.7736475951440465
],
[
4.423292869068,
1.3880502071659884,
7.800060917248893
],
[
1.5856513690679994,
1.48020139462844,
4.260263623003077
],
[
1.251990130932,
4.348452996422869,
0.2338503008982295
],
[
2.8676296953720004,
0.3282197672965396,
2.098641421256936
],
[
5.6452948046280005,
3.196471369090968,
6.115597030330498
],
[
2.807653304628,
5.408283436292316,
5.935269796890186
],
[
0.029988195371999593,
2.540031834497888,
1.918314187816625
]
] |
[
[
5.675283,
0,
3.4751085801026944e-16
],
[
-3.5125951432868154e-16,
5.736503203588857,
-0.009457713031285573
],
[
0,
0,
8.043368931178408
]
] |
[
38,
38,
38,
38,
30,
30,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.682693
| 3.5309
| 0.001257
| 14
| 14
|
[
"O",
"Sr",
"W",
"Zn"
] |
mp-1187885
|
mp-1187885
|
Yb2CdGa
|
# generated using pymatgen
data_Yb2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22973630
_cell_length_b 5.22973630
_cell_length_c 5.22973630
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CdGa
_chemical_formula_sum 'Yb2 Cd1 Ga1'
_cell_volume 101.14033187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39596400
_cell_length_b 7.39596400
_cell_length_c 7.39596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CdGa
_chemical_formula_sum 'Yb8 Cd4 Ga4'
_cell_volume 404.56132798
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
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
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.529084490893635,
3.2025463560777117,
7.8446044499999985
],
[
1.509694830297878,
1.0675154520259031,
2.614868149999999
],
[
3.0193896605957575,
2.135030904051807,
5.229736299999999
],
[
0,
0,
0
]
] |
[
[
4.529084490893636,
0,
2.6148681499999995
],
[
1.5096948302978777,
4.270061808103616,
2.614868149999999
],
[
0,
0,
5.2297363
]
] |
[
70,
70,
48,
31
] |
[
1,
1,
1
] | -0.45682
| 0
| 0.000436
| 225
| 225
|
[
"Cd",
"Ga",
"Yb"
] |
mp-1219003
|
mp-1219003
|
Sn2SeS2
|
# generated using pymatgen
data_Sn2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89237000
_cell_length_b 9.17792900
_cell_length_c 14.52096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2SeS2
_chemical_formula_sum 'Sn8 Se4 S8'
_cell_volume 518.74550769
_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
Sn Sn0 1 0.25000000 0.15969900 0.94604400 1
Sn Sn1 1 0.25000000 0.65969900 0.55395600 1
Sn Sn2 1 0.75000000 0.84030100 0.05395600 1
Sn Sn3 1 0.75000000 0.34030100 0.44604400 1
Sn Sn4 1 0.75000000 0.47812900 0.82874600 1
Sn Sn5 1 0.75000000 0.97812900 0.67125400 1
Sn Sn6 1 0.25000000 0.52187100 0.17125400 1
Sn Sn7 1 0.25000000 0.02187100 0.32874600 1
Se Se8 1 0.75000000 0.34215200 0.00729400 1
Se Se9 1 0.75000000 0.84215200 0.49270600 1
Se Se10 1 0.25000000 0.65784800 0.99270600 1
Se Se11 1 0.25000000 0.15784800 0.50729400 1
S S12 1 0.25000000 0.28755000 0.79008300 1
S S13 1 0.25000000 0.78755000 0.70991700 1
S S14 1 0.75000000 0.71245000 0.20991700 1
S S15 1 0.75000000 0.21245000 0.29008300 1
S S16 1 0.75000000 0.98168600 0.89598000 1
S S17 1 0.75000000 0.48168600 0.60402000 1
S S18 1 0.25000000 0.01831400 0.10402000 1
S S19 1 0.25000000 0.51831400 0.39598000 1
|
# generated using pymatgen
data_Sn2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89237000
_cell_length_b 9.17792900
_cell_length_c 14.52096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2SeS2
_chemical_formula_sum 'Sn8 Se4 S8'
_cell_volume 518.74550769
_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
Sn Sn0 1 0.25000000 0.65969900 0.44604400 1.0
Sn Sn1 1 0.25000000 0.15969900 0.05395600 1.0
Sn Sn2 1 0.75000000 0.34030100 0.55395600 1.0
Sn Sn3 1 0.75000000 0.84030100 0.94604400 1.0
Sn Sn4 1 0.75000000 0.97812900 0.32874600 1.0
Sn Sn5 1 0.75000000 0.47812900 0.17125400 1.0
Sn Sn6 1 0.25000000 0.02187100 0.67125400 1.0
Sn Sn7 1 0.25000000 0.52187100 0.82874600 1.0
Se Se8 1 0.75000000 0.84215200 0.50729400 1.0
Se Se9 1 0.75000000 0.34215200 0.99270600 1.0
Se Se10 1 0.25000000 0.15784800 0.49270600 1.0
Se Se11 1 0.25000000 0.65784800 0.00729400 1.0
S S12 1 0.25000000 0.78755000 0.29008300 1.0
S S13 1 0.25000000 0.28755000 0.20991700 1.0
S S14 1 0.75000000 0.21245000 0.70991700 1.0
S S15 1 0.75000000 0.71245000 0.79008300 1.0
S S16 1 0.75000000 0.48168600 0.39598000 1.0
S S17 1 0.75000000 0.98168600 0.10402000 1.0
S S18 1 0.25000000 0.51831400 0.60402000 1.0
S S19 1 0.25000000 0.01831400 0.89598000 1.0
|
[
[
0.9730924999999999,
1.4657060833710003,
13.737473704548
],
[
0.9730924999999997,
6.054670583371001,
8.043976795452
],
[
2.9192774999999997,
7.712222916629,
0.7834932954520006
],
[
2.9192775,
3.1232584166290005,
6.476990204548001
],
[
2.9192774999999997,
4.388234014841,
12.034193317382
],
[
2.9192774999999997,
8.977198514841001,
9.747257182618002
],
[
0.9730924999999997,
4.7896949851590005,
2.4867736826180002
],
[
0.9730925,
0.20073048515900002,
4.773709817382
],
[
2.9192775,
3.1402467632080002,
0.10591593329800038
],
[
2.9192774999999997,
7.729211263208001,
7.154567566702001
],
[
0.9730924999999997,
6.0376822367920004,
14.415051066702
],
[
0.9730924999999999,
1.4487177367919999,
7.3663994332980005
],
[
0.9730924999999999,
2.63911348395,
11.472769170261001
],
[
0.9730924999999996,
7.2280779839500005,
10.308681329739
],
[
2.9192774999999997,
6.5388155160500006,
3.0481978297390007
],
[
2.9192775,
1.9498510160500002,
4.212285670261
],
[
2.9192774999999997,
9.009844408294,
13.01049601266
],
[
2.9192774999999997,
4.420879908294,
8.770954487340001
],
[
0.9730925,
0.168084591706,
1.5104709873400002
],
[
0.9730924999999997,
4.757049091706,
5.750012512660001
]
] |
[
[
3.89237,
0,
2.3833892307985915e-16
],
[
-5.619860686325835e-16,
9.177929,
5.619860686325835e-16
],
[
0,
0,
14.520967
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
34,
34,
34,
34,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.675667
| 0.5322
| 0.017801
| 62
| 62
|
[
"S",
"Se",
"Sn"
] |
mp-1187825
|
mp-1187825
|
Yb5Mg
|
# generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80766024
_cell_length_b 9.80766024
_cell_length_c 6.08778700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.69760637
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb5 Mg1'
_cell_volume 222.22663795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99838300 0.00161700 0.00000000 1
Yb Yb1 1 0.32758600 0.67241400 0.00000000 1
Yb Yb2 1 0.66754400 0.33245600 0.00000000 1
Yb Yb3 1 0.43804200 0.56195800 0.50000000 1
Yb Yb4 1 0.12112300 0.87887700 0.50000000 1
Mg Mg5 1 0.78065400 0.21934600 0.50000000 1
|
# generated using pymatgen
data_Yb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79357800
_cell_length_b 19.24498801
_cell_length_c 6.08778700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Mg
_chemical_formula_sum 'Yb10 Mg2'
_cell_volume 444.45327630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50161700 0.00000000 1.0
Yb Yb1 1 0.00000000 0.67241400 0.00000000 1.0
Yb Yb2 1 0.50000000 0.83245600 0.00000000 1.0
Yb Yb3 1 0.00000000 0.56195800 0.50000000 1.0
Yb Yb4 1 0.00000000 0.87887700 0.50000000 1.0
Yb Yb5 1 0.00000000 0.00161700 0.00000000 1.0
Yb Yb6 1 0.50000000 0.17241400 0.00000000 1.0
Yb Yb7 1 0.00000000 0.33245600 0.00000000 1.0
Yb Yb8 1 0.50000000 0.06195800 0.50000000 1.0
Yb Yb9 1 0.50000000 0.37887700 0.50000000 1.0
Mg Mg10 1 0.50000000 0.71934600 0.50000000 1.0
Mg Mg11 1 0.00000000 0.21934600 0.50000000 1.0
|
[
[
3.715937770210533,
2.041482922815926e-31,
9.043455461729074
],
[
1.219260735000685,
6.087787,
6.185363320756284
],
[
2.4845695117779654,
1.2911052410014404e-31,
2.79667014222309
],
[
1.6303731260834398,
3.0438935,
8.270954557736669
],
[
0.45081449758380376,
3.0438935,
2.287001769001005
],
[
2.905559974544772,
3.0438935,
4.932373271205228
]
] |
[
[
3.7219561733428286,
0,
-0.7336731545456641
],
[
9.78990816110698e-16,
6.087787,
3.7276944317204337e-16
],
[
0,
0,
9.807660239999999
]
] |
[
70,
70,
70,
70,
70,
12
] |
[
1,
1,
1
] | 0.016639
| 0
| 0.037762
| 38
| 38
|
[
"Mg",
"Yb"
] |
mp-21350
|
mp-21350
|
Pr2MgGe2
|
# generated using pymatgen
data_Pr2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53226000
_cell_length_b 7.53226000
_cell_length_c 4.43967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgGe2
_chemical_formula_sum 'Pr4 Mg2 Ge4'
_cell_volume 251.88464115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32120300 0.82120300 0.50000000 1
Pr Pr1 1 0.82120300 0.67879700 0.50000000 1
Pr Pr2 1 0.17879700 0.32120300 0.50000000 1
Pr Pr3 1 0.67879700 0.17879700 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.12053000 0.62053000 0.00000000 1
Ge Ge7 1 0.62053000 0.87947000 0.00000000 1
Ge Ge8 1 0.87947000 0.37947000 0.00000000 1
Ge Ge9 1 0.37947000 0.12053000 0.00000000 1
|
# generated using pymatgen
data_Pr2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53226000
_cell_length_b 7.53226000
_cell_length_c 4.43967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MgGe2
_chemical_formula_sum 'Pr4 Mg2 Ge4'
_cell_volume 251.88464115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82120300 0.32120300 0.50000000 1.0
Pr Pr1 1 0.67879700 0.82120300 0.50000000 1.0
Pr Pr2 1 0.32120300 0.17879700 0.50000000 1.0
Pr Pr3 1 0.17879700 0.67879700 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.62053000 0.12053000 0.00000000 1.0
Ge Ge7 1 0.87947000 0.62053000 0.00000000 1.0
Ge Ge8 1 0.37947000 0.87947000 0.00000000 1.0
Ge Ge9 1 0.12053000 0.37947000 0.00000000 1.0
|
[
[
2.219837,
2.41938450878,
6.185514508780001
],
[
2.2198369999999996,
6.18551450878,
5.1128754912200005
],
[
2.219837,
1.34674549122,
2.4193845087800003
],
[
2.2198369999999996,
5.11287549122,
1.3467454912200005
],
[
-2.3060895248364105e-16,
3.76613,
3.7661300000000004
],
[
0,
0,
0
],
[
-5.559059408570647e-17,
0.9078632978,
4.6739932978
],
[
-2.8619954656934754e-16,
4.6739932978,
6.6243967022
],
[
-4.056273108815755e-16,
6.624396702199999,
2.858266702200001
],
[
4.439674,
2.8582667022000003,
0.9078632978000004
]
] |
[
[
4.439674,
0,
2.7185162766788634e-16
],
[
-4.612179049672821e-16,
7.53226,
4.612179049672821e-16
],
[
0,
0,
7.53226
]
] |
[
59,
59,
59,
59,
12,
12,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.753241
| 0
| 0
| 127
| 127
|
[
"Ge",
"Mg",
"Pr"
] |
mp-1224786
|
mp-1224786
|
GaSbO4
|
# generated using pymatgen
data_GaSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66326414
_cell_length_b 4.66326414
_cell_length_c 3.10085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.35901621
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSbO4
_chemical_formula_sum 'Ga1 Sb1 O4'
_cell_volume 67.37416891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.19414300 0.80585700 0.50000000 1
O O3 1 0.80585700 0.19414300 0.50000000 1
O O4 1 0.30738500 0.30738500 0.00000000 1
O O5 1 0.69261500 0.69261500 0.00000000 1
|
# generated using pymatgen
data_GaSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45770001
_cell_length_b 6.72920801
_cell_length_c 3.10085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSbO4
_chemical_formula_sum 'Ga2 Sb2 O8'
_cell_volume 134.74833806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.30585700 0.50000000 1.0
O O5 1 0.50000000 0.69414300 0.50000000 1.0
O O6 1 0.30738500 0.00000000 0.00000000 1.0
O O7 1 0.69261500 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.80585700 0.50000000 1.0
O O9 1 0.00000000 0.19414300 0.50000000 1.0
O O10 1 0.80738500 0.50000000 0.00000000 1.0
O O11 1 0.19261500 0.50000000 0.00000000 1.0
|
[
[
1.5504279999999997,
2.329656077652473,
2.235659835945663
],
[
0,
0,
0
],
[
1.5504279999999997,
3.7547393155375777,
0.750660296695369
],
[
1.550428,
0.9045728397673682,
3.7206593751959582
],
[
-8.769712058492281e-17,
1.4322026668584111,
1.3744165973443152
],
[
-1.9760346527620504e-16,
3.227109488446535,
3.096903074547011
]
] |
[
[
3.100856,
0,
1.8987266875084325e-16
],
[
-2.853005858611279e-16,
4.659312155304946,
-0.1919444681086732
],
[
0,
0,
4.66326414
]
] |
[
31,
51,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.054515
| 0.7967
| 0
| 65
| 65
|
[
"Ga",
"O",
"Sb"
] |
mp-1217868
|
mp-1217868
|
Tb(Fe3Mo)3
|
# generated using pymatgen
data_Tb(Fe3Mo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78752500
_cell_length_b 6.52639983
_cell_length_c 6.52639983
_cell_angle_alpha 98.30120364
_cell_angle_beta 111.51726309
_cell_angle_gamma 68.48273691
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Fe3Mo)3
_chemical_formula_sum 'Tb1 Fe9 Mo3'
_cell_volume 176.47490644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99155800 0.00844200 0.99155800 1
Fe Fe1 1 0.50174800 0.99967700 0.50080800 1
Fe Fe2 1 0.99938400 0.99967700 0.50080800 1
Fe Fe3 1 0.50174800 0.49919200 0.00032300 1
Fe Fe4 1 0.99938400 0.49919200 0.00032300 1
Fe Fe5 1 0.71752400 0.78247600 0.21752400 1
Fe Fe6 1 0.27988900 0.22011100 0.77988900 1
Fe Fe7 1 0.50174400 0.77783000 0.78131700 1
Fe Fe8 1 0.50174400 0.21868300 0.22217000 1
Fe Fe9 1 0.64046900 0.35953100 0.64046900 1
Mo Mo10 1 0.35848100 0.64151900 0.35848100 1
Mo Mo11 1 0.00316500 0.35335200 0.35968100 1
Mo Mo12 1 0.00316500 0.64031900 0.64664800 1
|
# generated using pymatgen
data_Tb(Fe3Mo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78752500
_cell_length_b 8.53748400
_cell_length_c 8.63519200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Fe3Mo)3
_chemical_formula_sum 'Tb2 Fe18 Mo6'
_cell_volume 352.94981255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50844200 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00844200 1.0
Fe Fe2 1 0.75118250 0.24975750 0.24943450 1.0
Fe Fe3 1 0.24881750 0.24975750 0.24943450 1.0
Fe Fe4 1 0.75118250 0.75024250 0.24943450 1.0
Fe Fe5 1 0.24881750 0.75024250 0.24943450 1.0
Fe Fe6 1 0.00000000 0.50000000 0.28247600 1.0
Fe Fe7 1 0.00000000 0.50000000 0.72011100 1.0
Fe Fe8 1 0.50000000 0.22042650 0.99825650 1.0
Fe Fe9 1 0.50000000 0.77957350 0.99825650 1.0
Fe Fe10 1 0.50000000 0.50000000 0.85953100 1.0
Fe Fe11 1 0.25118250 0.74975750 0.74943450 1.0
Fe Fe12 1 0.74881750 0.74975750 0.74943450 1.0
Fe Fe13 1 0.25118250 0.25024250 0.74943450 1.0
Fe Fe14 1 0.74881750 0.25024250 0.74943450 1.0
Fe Fe15 1 0.50000000 0.00000000 0.78247600 1.0
Fe Fe16 1 0.50000000 0.00000000 0.22011100 1.0
Fe Fe17 1 0.00000000 0.72042650 0.49825650 1.0
Fe Fe18 1 0.00000000 0.27957350 0.49825650 1.0
Fe Fe19 1 0.00000000 0.00000000 0.35953100 1.0
Mo Mo20 1 0.50000000 0.50000000 0.14151900 1.0
Mo Mo21 1 0.00000000 0.64348350 0.99683550 1.0
Mo Mo22 1 0.00000000 0.35651650 0.99683550 1.0
Mo Mo23 1 0.00000000 0.00000000 0.64151900 1.0
Mo Mo24 1 0.50000000 0.14348350 0.49683550 1.0
Mo Mo25 1 0.50000000 0.85651650 0.49683550 1.0
|
[
[
2.220607889927797,
6.019910242169713,
7.420435287619912
],
[
2.2198600016628123,
0.0019609856490707127,
4.143696053843258
],
[
0.0034546979180532685,
0.0019609856490707127,
3.2698592777696884
],
[
3.321724869956914,
3.0404869998129502,
1.3489188082911034
],
[
1.1053195662121558,
3.0404869998129502,
0.47508203221753303
],
[
1.7370105324037606,
1.3206236604593224,
2.120634207313219
],
[
4.924278789200353,
4.7348332410766645,
7.089224662458084
],
[
2.708294883455358,
1.3488302837583335,
6.183454955066552
],
[
3.939309670136362,
4.743502861840975,
3.0611010133525136
],
[
3.011356624281803,
3.888391695586333,
5.414774080683098
],
[
3.6464709517116485,
2.1763965834809875,
3.8038651874346683
],
[
5.863428483871263,
3.925905411764678,
4.707151966734406
],
[
5.231643603885341,
2.1836819790812485,
6.309615260987711
]
] |
[
[
4.453868497746864,
0,
1.7559758057567592
],
[
2.201594190223687,
6.071163000217549,
0.9422619526367322
],
[
0,
0,
6.52639983
]
] |
[
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42
] |
[
1,
1,
1
] | -0.008478
| 0
| 0.010723
| 44
| 44
|
[
"Fe",
"Mo",
"Tb"
] |
mp-1183732
|
mp-1183732
|
CeTh3
|
# generated using pymatgen
data_CeTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99060900
_cell_length_b 4.99060900
_cell_length_c 4.99060900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTh3
_chemical_formula_sum 'Ce1 Th3'
_cell_volume 124.29699704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.00000000 0.50000000 0.50000000 1
Th Th2 1 0.50000000 0.00000000 0.50000000 1
Th Th3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CeTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99060900
_cell_length_b 4.99060900
_cell_length_c 4.99060900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTh3
_chemical_formula_sum 'Ce1 Th3'
_cell_volume 124.29699704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.5279333344114932e-16,
2.4953045,
2.4953045
],
[
2.4953045,
0,
2.4953045
],
[
2.4953045,
2.4953045,
3.0558666688229865e-16
]
] |
[
[
4.990609,
0,
3.0558666688229865e-16
],
[
-3.0558666688229865e-16,
4.990609,
3.0558666688229865e-16
],
[
0,
0,
4.990609
]
] |
[
58,
90,
90,
90
] |
[
1,
1,
1
] | -0.009896
| 0
| 0
| 221
| 221
|
[
"Ce",
"Th"
] |
mp-1226725
|
mp-1226725
|
CdSnAs2
|
# generated using pymatgen
data_CdSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35854400
_cell_length_b 4.35854400
_cell_length_c 6.19246100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnAs2
_chemical_formula_sum 'Cd1 Sn1 As2'
_cell_volume 117.63759829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
As As2 1 0.00000000 0.50000000 0.24821600 1
As As3 1 0.50000000 0.00000000 0.75178400 1
|
# generated using pymatgen
data_CdSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35854400
_cell_length_b 4.35854400
_cell_length_c 6.19246100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnAs2
_chemical_formula_sum 'Cd1 Sn1 As2'
_cell_volume 117.63759829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.50000000 0.24821600 1.0
As As3 1 0.50000000 0.00000000 0.75178400 1.0
|
[
[
0,
0,
0
],
[
2.179272,
2.179272,
3.0962305000000003
],
[
-1.3344192396357253e-16,
2.179272,
1.537067899576
],
[
2.179272,
0,
4.655393100424
]
] |
[
[
4.358544,
0,
2.6688384792714506e-16
],
[
-2.6688384792714506e-16,
4.358544,
2.6688384792714506e-16
],
[
0,
0,
6.192461
]
] |
[
48,
50,
33,
33
] |
[
1,
1,
1
] | -0.10957
| 0
| 0.022211
| 115
| 115
|
[
"As",
"Cd",
"Sn"
] |
mp-756414
|
mp-756414
|
Li2Cr3CoO8
|
# generated using pymatgen
data_Li2Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83594223
_cell_length_b 5.83594223
_cell_length_c 5.83594233
_cell_angle_alpha 61.54419167
_cell_angle_beta 61.54419167
_cell_angle_gamma 61.54419461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3CoO8
_chemical_formula_sum 'Li2 Cr3 Co1 O8'
_cell_volume 145.41608142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87572700 0.87572700 0.87572700 1
Li Li1 1 0.12427300 0.12427300 0.12427300 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.00000000 0.50000000 1
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.73530200 0.73530200 0.73530200 1
O O7 1 0.73151300 0.73151300 0.29109700 1
O O8 1 0.73151300 0.29109700 0.73151300 1
O O9 1 0.29109700 0.73151300 0.73151300 1
O O10 1 0.70890300 0.26848700 0.26848700 1
O O11 1 0.26848700 0.70890300 0.26848700 1
O O12 1 0.26848700 0.26848700 0.70890300 1
O O13 1 0.26469800 0.26469800 0.26469800 1
|
# generated using pymatgen
data_Li2Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97162190
_cell_length_b 5.97162190
_cell_length_c 14.12597592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3CoO8
_chemical_formula_sum 'Li6 Cr9 Co3 O24'
_cell_volume 436.24824979
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.54239367 1.0
Li Li1 1 0.33333333 0.66666667 0.79093967 1.0
Li Li2 1 0.00000000 0.00000000 0.87572700 1.0
Li Li3 1 0.00000000 0.00000000 0.12427300 1.0
Li Li4 1 0.66666667 0.33333333 0.20906033 1.0
Li Li5 1 0.66666667 0.33333333 0.45760633 1.0
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr9 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr10 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr11 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr12 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr13 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr14 1 0.50000000 0.00000000 0.00000000 1.0
Co Co15 1 0.33333333 0.66666667 0.16666667 1.0
Co Co16 1 1.00000000 1.00000000 0.50000000 1.0
Co Co17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.40196867 1.0
O O19 1 0.48013867 0.96027733 0.25137433 1.0
O O20 1 0.48013867 0.51986133 0.25137433 1.0
O O21 1 0.03972267 0.51986133 0.25137433 1.0
O O22 1 0.62694400 0.81347200 0.08195900 1.0
O O23 1 0.18652800 0.81347200 0.08195900 1.0
O O24 1 0.18652800 0.37305600 0.08195900 1.0
O O25 1 0.33333333 0.66666667 0.93136467 1.0
O O26 1 0.00000000 0.00000000 0.73530200 1.0
O O27 1 0.14680533 0.29361067 0.58470767 1.0
O O28 1 0.14680533 0.85319467 0.58470767 1.0
O O29 1 0.70638933 0.85319467 0.58470767 1.0
O O30 1 0.29361067 0.14680533 0.41529233 1.0
O O31 1 0.85319467 0.14680533 0.41529233 1.0
O O32 1 0.85319467 0.70638933 0.41529233 1.0
O O33 1 0.00000000 0.00000000 0.26469800 1.0
O O34 1 0.66666667 0.33333333 0.06863533 1.0
O O35 1 0.81347200 0.62694400 0.91804100 1.0
O O36 1 0.81347200 0.18652800 0.91804100 1.0
O O37 1 0.37305600 0.18652800 0.91804100 1.0
O O38 1 0.96027733 0.48013867 0.74862567 1.0
O O39 1 0.51986133 0.48013867 0.74862567 1.0
O O40 1 0.51986133 0.03972267 0.74862567 1.0
O O41 1 0.66666667 0.33333333 0.59803133 1.0
|
[
[
0.84340050595514,
0.6035135628165142,
1.4163855013911328
],
[
5.943274845530219,
4.252839489065342,
9.980985620180999
],
[
2.565436081885763,
1.5559398571851672e-17,
4.308328362893033
],
[
0.8279015938569166,
2.428176525940928,
4.308328362893033
],
[
3.39333767574268,
2.428176525940928,
2.780714395786066
],
[
3.39333767574268,
2.428176525940928,
5.698685560786066
],
[
1.7964193921874716,
1.2854669401270233,
3.0168613411379006
],
[
1.82213410509425,
1.303867661840604,
5.630288357526817
],
[
4.081852299973851,
1.3038676618406033,
4.284717091652053
],
[
2.5513763218144256,
3.4426832475382034,
4.284717091652053
],
[
4.2352990296709345,
1.4136698043436529,
7.112654029920079
],
[
2.7048230515115095,
3.552485390041252,
7.112654029920079
],
[
4.96454124639111,
3.5524853900412516,
5.767082764045316
],
[
4.990255959297888,
3.5708861117548323,
8.380509780434233
]
] |
[
[
5.130872163771526,
0,
2.780714395786066
],
[
1.6558031877138333,
4.856353051881856,
2.780714395786066
],
[
0,
0,
5.83594233
]
] |
[
3,
3,
24,
24,
24,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.056643
| 0
| 0.055492
| 166
| 166
|
[
"Co",
"Cr",
"Li",
"O"
] |
mp-4537
|
mp-4537
|
Ce(SiNi)2
|
# generated using pymatgen
data_Ce(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56259774
_cell_length_b 5.56259774
_cell_length_c 5.56259774
_cell_angle_alpha 137.49964662
_cell_angle_beta 137.49964662
_cell_angle_gamma 61.67018362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiNi)2
_chemical_formula_sum 'Ce1 Si2 Ni2'
_cell_volume 77.65717739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62741700 0.62741700 0.00000000 1
Si Si2 1 0.37258300 0.37258300 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Ce(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03222600
_cell_length_b 4.03222600
_cell_length_c 9.55260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiNi)2
_chemical_formula_sum 'Ce2 Si4 Ni4'
_cell_volume 155.31435486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87258300 1.0
Si Si3 1 0.00000000 0.00000000 0.62741700 1.0
Si Si4 1 0.00000000 0.00000000 0.37258300 1.0
Si Si5 1 0.50000000 0.50000000 0.12741700 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0012922747968585,
2.3307532797778463,
-0.4163301748415346
],
[
1.1884400321008803,
1.3840859416296807,
3.0560405730629485
],
[
0.5132683019104562,
2.786129416055646,
1.3198551991461729
],
[
2.6764640049872828,
0.9287098053518816,
1.3198551990752412
]
] |
[
[
3.758061856525696,
0,
-1.461443670960224
],
[
-0.5683295496279569,
3.7148392214075274,
-1.461443670818361
],
[
0,
0,
5.562597739999999
]
] |
[
58,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.779654
| 0
| 0
| 139
| 139
|
[
"Ce",
"Ni",
"Si"
] |
mp-1189998
|
mp-1189998
|
Gd2C3
|
# generated using pymatgen
data_Gd2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23304071
_cell_length_b 7.23304071
_cell_length_c 7.23304071
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2C3
_chemical_formula_sum 'Gd8 C12'
_cell_volume 291.30023657
_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 0.60291300 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.00000000 0.60291300 1
Gd Gd2 1 0.00000000 0.60291300 0.50000000 1
Gd Gd3 1 0.89708700 0.89708700 0.89708700 1
Gd Gd4 1 0.50000000 0.00000000 0.10291300 1
Gd Gd5 1 0.10291300 0.50000000 0.00000000 1
Gd Gd6 1 0.00000000 0.10291300 0.50000000 1
Gd Gd7 1 0.39708700 0.39708700 0.39708700 1
C C8 1 0.79475100 0.25000000 0.04475100 1
C C9 1 0.70524900 0.75000000 0.45524900 1
C C10 1 0.54475100 0.75000000 0.29475100 1
C C11 1 0.95524900 0.25000000 0.20524900 1
C C12 1 0.25000000 0.04475100 0.79475100 1
C C13 1 0.75000000 0.45524900 0.70524900 1
C C14 1 0.75000000 0.29475100 0.54475100 1
C C15 1 0.25000000 0.20524900 0.95524900 1
C C16 1 0.04475100 0.79475100 0.25000000 1
C C17 1 0.45524900 0.70524900 0.75000000 1
C C18 1 0.29475100 0.54475100 0.75000000 1
C C19 1 0.20524900 0.95524900 0.25000000 1
|
# generated using pymatgen
data_Gd2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35199600
_cell_length_b 8.35199600
_cell_length_c 8.35199600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2C3
_chemical_formula_sum 'Gd16 C24'
_cell_volume 582.60047364
_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
Gd Gd0 1 0.05145650 0.55145650 0.94854350 1.0
Gd Gd1 1 0.55145650 0.94854350 0.05145650 1.0
Gd Gd2 1 0.94854350 0.05145650 0.55145650 1.0
Gd Gd3 1 0.44854350 0.44854350 0.44854350 1.0
Gd Gd4 1 0.30145650 0.19854350 0.80145650 1.0
Gd Gd5 1 0.80145650 0.30145650 0.19854350 1.0
Gd Gd6 1 0.19854350 0.80145650 0.30145650 1.0
Gd Gd7 1 0.19854350 0.19854350 0.19854350 1.0
Gd Gd8 1 0.55145650 0.05145650 0.44854350 1.0
Gd Gd9 1 0.05145650 0.44854350 0.55145650 1.0
Gd Gd10 1 0.44854350 0.55145650 0.05145650 1.0
Gd Gd11 1 0.94854350 0.94854350 0.94854350 1.0
Gd Gd12 1 0.80145650 0.69854350 0.30145650 1.0
Gd Gd13 1 0.30145650 0.80145650 0.69854350 1.0
Gd Gd14 1 0.69854350 0.30145650 0.80145650 1.0
Gd Gd15 1 0.69854350 0.69854350 0.69854350 1.0
C C16 1 0.29475100 0.50000000 0.75000000 1.0
C C17 1 0.20524900 0.50000000 0.25000000 1.0
C C18 1 0.04475100 0.50000000 0.25000000 1.0
C C19 1 0.45524900 0.50000000 0.75000000 1.0
C C20 1 0.50000000 0.75000000 0.29475100 1.0
C C21 1 0.50000000 0.25000000 0.20524900 1.0
C C22 1 0.50000000 0.25000000 0.04475100 1.0
C C23 1 0.50000000 0.75000000 0.45524900 1.0
C C24 1 0.75000000 0.29475100 0.50000000 1.0
C C25 1 0.25000000 0.20524900 0.50000000 1.0
C C26 1 0.25000000 0.04475100 0.50000000 1.0
C C27 1 0.75000000 0.45524900 0.50000000 1.0
C C28 1 0.79475100 0.00000000 0.25000000 1.0
C C29 1 0.70524900 0.00000000 0.75000000 1.0
C C30 1 0.54475100 0.00000000 0.75000000 1.0
C C31 1 0.95524900 0.00000000 0.25000000 1.0
C C32 1 0.00000000 0.25000000 0.79475100 1.0
C C33 1 0.00000000 0.75000000 0.70524900 1.0
C C34 1 0.00000000 0.75000000 0.54475100 1.0
C C35 1 0.00000000 0.25000000 0.95524900 1.0
C C36 1 0.25000000 0.79475100 0.00000000 1.0
C C37 1 0.75000000 0.70524900 0.00000000 1.0
C C38 1 0.75000000 0.54475100 0.00000000 1.0
C C39 1 0.25000000 0.95524900 0.00000000 1.0
|
[
[
-1.704844045210482,
2.9528765046312,
3.1553874888554727
],
[
1.3539428147609887,
2.3450977451889785,
4.573902500258353
],
[
3.058786859971471,
0.6077787594422215,
2.1628889299911114
],
[
-2.707885629521978,
5.9057530092624,
4.573902500895063
],
[
3.05878685997147,
5.297974249820179,
-1.4536314250088895
],
[
-1.704844045210482,
2.9528765046312,
-0.46113286614452786
],
[
1.3539428147609887,
3.560655264073422,
0.9573821452583533
],
[
0.701802460898985,
5.9057530092624,
3.3683957153605797
],
[
5.814367206502258,
1.2121498993980981,
2.6268041056307116
],
[
2.709853019550151,
1.7407266052331014,
-0.21579053696692194
],
[
3.2571011386865347,
2.688588151713698,
-0.9897162489684259
],
[
5.267119087365874,
0.2642883529175016,
3.4007298176322154
],
[
0.5472481191363837,
1.4764382523156,
2.195223033372076
],
[
-0.5472481191363844,
4.4293147569468,
-2.195223033372077
],
[
0.5472481191363833,
4.4293147569468,
-1.421297321627924
],
[
-0.5472481191363842,
1.4764382523156,
1.4212973216279237
],
[
3.2571011386865343,
3.2171648575487017,
2.626804106031575
],
[
-1.5522570934760538,
5.6414646563448985,
2.1952230337011835
],
[
-1.0050089743396702,
4.693603109864302,
1.4212973216996796
],
[
2.7098530195501502,
4.165026404029299,
3.4007298180330783
]
] |
[
[
6.819376180841927,
0,
-2.4110135710689686
],
[
-3.4096880904209645,
5.9057530092624,
-2.411013569465516
],
[
0,
0,
7.233040710000001
]
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.230693
| 0
| 0
| 220
| 220
|
[
"C",
"Gd"
] |
mp-1216005
|
mp-1216005
|
YAgSn2
|
# generated using pymatgen
data_YAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65319800
_cell_length_b 4.65319800
_cell_length_c 4.43169900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSn2
_chemical_formula_sum 'Y1 Ag1 Sn2'
_cell_volume 95.95626188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YAgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65319800
_cell_length_b 4.65319800
_cell_length_c 4.43169900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSn2
_chemical_formula_sum 'Y1 Ag1 Sn2'
_cell_volume 95.95626188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.431699,
2.326599,
2.3265990000000003
],
[
2.2158494999999996,
1.2159005486698254e-32,
2.326599
],
[
2.2158494999999996,
2.326599,
2.781447507908348e-16
]
] |
[
[
4.431699,
0,
2.713632997567263e-16
],
[
-2.8492620182494325e-16,
4.653198,
2.8492620182494325e-16
],
[
0,
0,
4.653198
]
] |
[
39,
47,
50,
50
] |
[
1,
1,
1
] | -0.451951
| 0
| 0.010862
| 123
| 123
|
[
"Ag",
"Sn",
"Y"
] |
mp-862990
|
mp-862990
|
Pm2AgSn
|
# generated using pymatgen
data_Pm2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37093279
_cell_length_b 5.37093279
_cell_length_c 5.37093279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AgSn
_chemical_formula_sum 'Pm2 Ag1 Sn1'
_cell_volume 109.55549276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59564599
_cell_length_b 7.59564599
_cell_length_c 7.59564599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AgSn
_chemical_formula_sum 'Pm8 Ag4 Sn4'
_cell_volume 438.22197002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
4.651364238158831,
3.2890111945707092,
8.056399185
],
[
1.5504547460529434,
1.0963370648569026,
2.6854663949999997
],
[
3.1009094921058873,
2.192674129713806,
5.37093279
],
[
0,
0,
0
]
] |
[
[
4.651364238158831,
0,
2.6854663950000006
],
[
1.550454746052943,
4.385348259427612,
2.6854663950000006
],
[
0,
0,
5.3709327899999995
]
] |
[
61,
61,
47,
50
] |
[
1,
1,
1
] | -0.531096
| 0
| 0
| 225
| 225
|
[
"Pm",
"Ag",
"Sn"
] |
mp-1103359
|
mp-1103359
|
CoTe2
|
# generated using pymatgen
data_CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31241600
_cell_length_b 6.31241600
_cell_length_c 6.31241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTe2
_chemical_formula_sum 'Co4 Te8'
_cell_volume 251.52828860
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.13430400 0.86569600 0.36569600 1
Te Te5 1 0.86569600 0.36569600 0.13430400 1
Te Te6 1 0.36569600 0.13430400 0.86569600 1
Te Te7 1 0.63430400 0.63430400 0.63430400 1
Te Te8 1 0.86569600 0.13430400 0.63430400 1
Te Te9 1 0.13430400 0.63430400 0.86569600 1
Te Te10 1 0.63430400 0.86569600 0.13430400 1
Te Te11 1 0.36569600 0.36569600 0.36569600 1
|
# generated using pymatgen
data_CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31241600
_cell_length_b 6.31241600
_cell_length_c 6.31241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTe2
_chemical_formula_sum 'Co4 Te8'
_cell_volume 251.52828860
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.13430400 0.86569600 0.36569600 1.0
Te Te5 1 0.86569600 0.36569600 0.13430400 1.0
Te Te6 1 0.36569600 0.13430400 0.86569600 1.0
Te Te7 1 0.63430400 0.63430400 0.63430400 1.0
Te Te8 1 0.86569600 0.13430400 0.63430400 1.0
Te Te9 1 0.13430400 0.63430400 0.86569600 1.0
Te Te10 1 0.63430400 0.86569600 0.13430400 1.0
Te Te11 1 0.36569600 0.36569600 0.36569600 1.0
|
[
[
3.156208,
3.156208,
3.865240024643269e-16
],
[
3.156208,
0,
3.156208
],
[
-1.9326200123216345e-16,
3.156208,
3.156208
],
[
0,
0,
0
],
[
0.8477827184639997,
5.464633281536,
2.3084252815360005
],
[
5.464633281536,
2.308425281536,
0.8477827184640004
],
[
2.308425281536,
0.847782718464,
5.464633281536
],
[
4.003990718463999,
4.003990718463999,
4.003990718464
],
[
5.464633281536,
0.847782718464,
4.003990718464
],
[
0.8477827184639998,
4.003990718463999,
5.464633281536
],
[
4.003990718463999,
5.464633281536,
0.8477827184640006
],
[
2.308425281536,
2.308425281536,
2.3084252815360005
]
] |
[
[
6.312416,
0,
3.865240024643269e-16
],
[
-3.865240024643269e-16,
6.312416,
3.865240024643269e-16
],
[
0,
0,
6.312416
]
] |
[
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.453831
| 0
| 0.034164
| 205
| 205
|
[
"Co",
"Te"
] |
mp-783906
|
mp-783906
|
Mn2O3F
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56489150
_cell_length_b 4.56489150
_cell_length_c 6.01830000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.18864598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn4 O6 F2'
_cell_volume 125.31925929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.52437800 0.47562200 0.25000000 1
Mn Mn3 1 0.47562200 0.52437800 0.75000000 1
O O4 1 0.18714500 0.81285500 0.75000000 1
O O5 1 0.30802400 0.30802400 0.00000000 1
O O6 1 0.30802400 0.30802400 0.50000000 1
O O7 1 0.69197600 0.69197600 0.00000000 1
O O8 1 0.69197600 0.69197600 0.50000000 1
O O9 1 0.81285500 0.18714500 0.25000000 1
F F10 1 0.22029100 0.77970900 0.25000000 1
F F11 1 0.77970900 0.22029100 0.75000000 1
|
# generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33126000
_cell_length_b 6.57784801
_cell_length_c 6.01830000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3F
_chemical_formula_sum 'Mn8 O12 F4'
_cell_volume 250.63851896
_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 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.97562200 0.25000000 1.0
Mn Mn3 1 0.50000000 0.02437800 0.75000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.47562200 0.25000000 1.0
Mn Mn7 1 0.00000000 0.52437800 0.75000000 1.0
O O8 1 0.50000000 0.31285500 0.75000000 1.0
O O9 1 0.30802400 0.00000000 0.00000000 1.0
O O10 1 0.30802400 0.00000000 0.50000000 1.0
O O11 1 0.69197600 0.00000000 0.00000000 1.0
O O12 1 0.69197600 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.68714500 0.25000000 1.0
O O14 1 0.00000000 0.81285500 0.75000000 1.0
O O15 1 0.80802400 0.50000000 0.00000000 1.0
O O16 1 0.80802400 0.50000000 0.50000000 1.0
O O17 1 0.19197600 0.50000000 0.00000000 1.0
O O18 1 0.19197600 0.50000000 0.50000000 1.0
O O19 1 0.00000000 0.18714500 0.25000000 1.0
F F20 1 0.50000000 0.27970900 0.25000000 1.0
F F21 1 0.50000000 0.72029100 0.75000000 1.0
F F22 1 0.00000000 0.77970900 0.25000000 1.0
F F23 1 0.00000000 0.22029100 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.00915
],
[
2.0797468311136433,
2.391982459282344,
4.513725
],
[
2.3108124240184242,
2.1695789702252712,
1.5045750000000009
],
[
3.6779694722666907,
0.8536734137252029,
1.5045750000000009
],
[
1.3523976240028002,
1.4050703977626537,
6.0183
],
[
1.3523976240028002,
1.4050703977626537,
3.00915
],
[
3.038161631129268,
3.1564910317449626,
6.0183
],
[
3.038161631129268,
3.1564910317449626,
3.0091500000000004
],
[
0.7125897828653772,
3.7078880157824123,
4.513725
],
[
3.5208831620192984,
1.0048709288676618,
4.513725
],
[
0.8696760931127695,
3.556690500639953,
1.5045750000000009
]
] |
[
[
4.5648915,
0,
2.79518988196498e-16
],
[
-0.174332244867932,
4.5615614295076155,
2.79518988196498e-16
],
[
0,
0,
6.0183
]
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.039626
| 0
| 0.056828
| 63
| 63
|
[
"F",
"Mn",
"O"
] |
mp-1207702
|
mp-1207702
|
TmSbRh
|
# generated using pymatgen
data_TmSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55129300
_cell_length_b 7.09491200
_cell_length_c 7.80965500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbRh
_chemical_formula_sum 'Tm4 Sb4 Rh4'
_cell_volume 252.18175174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50945500 0.19837500 1
Tm Tm1 1 0.75000000 0.49054500 0.80162500 1
Tm Tm2 1 0.75000000 0.99054500 0.69837500 1
Tm Tm3 1 0.25000000 0.00945500 0.30162500 1
Sb Sb4 1 0.25000000 0.68941700 0.59183300 1
Sb Sb5 1 0.75000000 0.31058300 0.40816700 1
Sb Sb6 1 0.75000000 0.81058300 0.09183300 1
Sb Sb7 1 0.25000000 0.18941700 0.90816700 1
Rh Rh8 1 0.25000000 0.79789100 0.91816200 1
Rh Rh9 1 0.75000000 0.20210900 0.08183800 1
Rh Rh10 1 0.75000000 0.70210900 0.41816200 1
Rh Rh11 1 0.25000000 0.29789100 0.58183800 1
|
# generated using pymatgen
data_TmSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55129300
_cell_length_b 7.09491200
_cell_length_c 7.80965500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbRh
_chemical_formula_sum 'Tm4 Sb4 Rh4'
_cell_volume 252.18175174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50945500 0.80162500 1.0
Tm Tm1 1 0.75000000 0.49054500 0.19837500 1.0
Tm Tm2 1 0.75000000 0.99054500 0.30162500 1.0
Tm Tm3 1 0.25000000 0.00945500 0.69837500 1.0
Sb Sb4 1 0.25000000 0.68941700 0.40816700 1.0
Sb Sb5 1 0.75000000 0.31058300 0.59183300 1.0
Sb Sb6 1 0.75000000 0.81058300 0.90816700 1.0
Sb Sb7 1 0.25000000 0.18941700 0.09183300 1.0
Rh Rh8 1 0.25000000 0.79789100 0.08183800 1.0
Rh Rh9 1 0.75000000 0.20210900 0.91816200 1.0
Rh Rh10 1 0.75000000 0.70210900 0.58183800 1.0
Rh Rh11 1 0.25000000 0.29789100 0.41816200 1.0
|
[
[
1.1378232499999998,
3.6145383929599997,
1.5492403106250003
],
[
3.41346975,
3.48037360704,
6.260414689375001
],
[
3.4134697499999995,
7.02782960704,
5.454067810625
],
[
1.13782325,
0.06708239296,
2.355587189375
],
[
1.1378232499999998,
4.891352946304,
4.622011547615001
],
[
3.41346975,
2.203559053696,
3.1876434523850006
],
[
3.4134697499999995,
5.751015053696,
0.7171840476150005
],
[
1.13782325,
1.343896946304,
7.092470952385
],
[
1.1378232499999996,
5.660966430592,
7.170528454110001
],
[
3.41346975,
1.433945569408,
0.6391265458900003
],
[
3.4134697499999995,
4.981401569408,
3.2657009541100006
],
[
1.1378232499999998,
2.113510430592,
4.5439540458900005
]
] |
[
[
4.551293,
0,
2.7868632022158775e-16
],
[
-4.344380635516073e-16,
7.094912,
4.344380635516073e-16
],
[
0,
0,
7.809655
]
] |
[
69,
69,
69,
69,
51,
51,
51,
51,
45,
45,
45,
45
] |
[
1,
1,
1
] | -1.043959
| 0
| 0
| 62
| 62
|
[
"Rh",
"Sb",
"Tm"
] |
mp-1095593
|
mp-1095593
|
Ho2In8Co
|
# generated using pymatgen
data_Ho2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64453200
_cell_length_b 4.64453200
_cell_length_c 11.96091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2In8Co
_chemical_formula_sum 'Ho2 In8 Co1'
_cell_volume 258.01693626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.69420200 1
Ho Ho1 1 0.00000000 0.00000000 0.30579800 1
In In2 1 0.50000000 0.00000000 0.88016300 1
In In3 1 0.00000000 0.50000000 0.88016300 1
In In4 1 0.50000000 0.00000000 0.11983700 1
In In5 1 0.00000000 0.50000000 0.11983700 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.50000000 0.50000000 1
In In8 1 0.50000000 0.50000000 0.69605200 1
In In9 1 0.50000000 0.50000000 0.30394800 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64453200
_cell_length_b 4.64453200
_cell_length_c 11.96091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2In8Co
_chemical_formula_sum 'Ho2 In8 Co1'
_cell_volume 258.01693626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.69420200 1.0
Ho Ho1 1 0.00000000 0.00000000 0.30579800 1.0
In In2 1 0.50000000 0.00000000 0.88016300 1.0
In In3 1 0.00000000 0.50000000 0.88016300 1.0
In In4 1 0.50000000 0.00000000 0.11983700 1.0
In In5 1 0.00000000 0.50000000 0.11983700 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
In In8 1 0.50000000 0.50000000 0.69605200 1.0
In In9 1 0.50000000 0.50000000 0.30394800 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
8.303289032224
],
[
0,
0,
3.657622967776
],
[
2.322266,
0,
10.527552188656001
],
[
-1.4219778118343636e-16,
2.322266,
10.527552188656001
],
[
2.322266,
0,
1.4333598113440003
],
[
-1.4219778118343636e-16,
2.322266,
1.4333598113440003
],
[
2.322266,
0,
5.980456
],
[
-1.4219778118343636e-16,
2.322266,
5.980456
],
[
2.322266,
2.322266,
8.325416719424
],
[
2.322266,
2.322266,
3.6354952805760004
],
[
0,
0,
0
]
] |
[
[
4.644532,
0,
2.8439556236687273e-16
],
[
-2.8439556236687273e-16,
4.644532,
2.8439556236687273e-16
],
[
0,
0,
11.960912
]
] |
[
67,
67,
49,
49,
49,
49,
49,
49,
49,
49,
27
] |
[
1,
1,
1
] | -0.278657
| 0
| 0.009278
| 123
| 123
|
[
"Co",
"Ho",
"In"
] |
mp-1176505
|
mp-1176505
|
LuHO2
|
# generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38300900
_cell_length_b 5.83349800
_cell_length_c 5.83955137
_cell_angle_alpha 71.30869085
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHO2
_chemical_formula_sum 'Lu4 H4 O8'
_cell_volume 173.70100704
_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
Lu Lu0 1 0.48468800 0.23414400 0.25367100 1
Lu Lu1 1 0.01531200 0.23414400 0.75367100 1
Lu Lu2 1 0.98468800 0.76585600 0.24632900 1
Lu Lu3 1 0.51531200 0.76585600 0.74632900 1
H H4 1 0.97177600 0.27757800 0.26779700 1
H H5 1 0.47177600 0.72242200 0.23220300 1
H H6 1 0.52822400 0.27757800 0.76779700 1
H H7 1 0.02822400 0.72242200 0.73220300 1
O O8 1 0.13778700 0.13259600 0.12696200 1
O O9 1 0.36221300 0.13259600 0.62696200 1
O O10 1 0.86483200 0.36643700 0.35858900 1
O O11 1 0.36483200 0.63356300 0.14141100 1
O O12 1 0.63516800 0.36643700 0.85858900 1
O O13 1 0.13516800 0.63356300 0.64141100 1
O O14 1 0.63778700 0.86740400 0.37303800 1
O O15 1 0.86221300 0.86740400 0.87303800 1
|
# generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83349800
_cell_length_b 5.38300900
_cell_length_c 5.83955137
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.69130915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHO2
_chemical_formula_sum 'Lu4 H4 O8'
_cell_volume 173.70100703
_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
Lu Lu0 1 0.76585600 0.51531200 0.25367100 1.0
Lu Lu1 1 0.76585600 0.98468800 0.75367100 1.0
Lu Lu2 1 0.23414400 0.01531200 0.24632900 1.0
Lu Lu3 1 0.23414400 0.48468800 0.74632900 1.0
H H4 1 0.72242200 0.02822400 0.26779700 1.0
H H5 1 0.27757800 0.52822400 0.23220300 1.0
H H6 1 0.72242200 0.47177600 0.76779700 1.0
H H7 1 0.27757800 0.97177600 0.73220300 1.0
O O8 1 0.86740400 0.86221300 0.12696200 1.0
O O9 1 0.86740400 0.63778700 0.62696200 1.0
O O10 1 0.63356300 0.13516800 0.35858900 1.0
O O11 1 0.36643700 0.63516800 0.14141100 1.0
O O12 1 0.63356300 0.36483200 0.85858900 1.0
O O13 1 0.36643700 0.86483200 0.64141100 1.0
O O14 1 0.13259600 0.36221300 0.37303800 1.0
O O15 1 0.13259600 0.13778700 0.87303800 1.0
|
[
[
2.7739291338079997,
4.231992274576098,
0.04958991356736292
],
[
5.300584366192,
4.231992274576098,
2.9693655985673626
],
[
0.08242463380799989,
1.2938406164322613,
1.000728690712623
],
[
2.6090798661920007,
1.2938406164322613,
3.9205043757126226
],
[
0.1519300460159999,
3.9919832487880407,
0.21327741506397557
],
[
2.843434546016,
1.5338496422203183,
0.8370411892160097
],
[
2.5395744539839997,
3.9919832487880407,
3.1330531000639756
],
[
5.231078953984,
1.5338496422203183,
3.7568168742160104
],
[
4.6413003389170004,
4.793129552992215,
-0.8801734286069232
],
[
3.4332131610829997,
4.793129552992215,
2.039602256393077
],
[
0.7276105605119996,
3.5009632639259287,
0.9095800497847155
],
[
3.419115060512,
2.0248696270824302,
0.14073855449527048
],
[
1.9638939394880002,
3.5009632639259287,
3.829355734784716
],
[
4.655398439488001,
2.0248696270824302,
3.0605142394952694
],
[
1.9497958389170007,
0.7327033380161453,
1.9304920328869082
],
[
0.741708661083,
0.7327033380161453,
4.850267717886909
]
] |
[
[
5.383009,
0,
3.2961423708156976e-16
],
[
-3.383596781298276e-16,
5.525832891008359,
-1.8694570807200142
],
[
0,
0,
5.83955137
]
] |
[
71,
71,
71,
71,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.047581
| 4.8879
| 0.013243
| 14
| 14
|
[
"H",
"Lu",
"O"
] |
mp-23442
|
mp-23442
|
KCdCl3
|
# generated using pymatgen
data_KCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06972600
_cell_length_b 9.01363500
_cell_length_c 14.90677900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCdCl3
_chemical_formula_sum 'K4 Cd4 Cl12'
_cell_volume 546.82574246
_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 0.25000000 0.42780000 0.17837000 1
K K1 1 0.75000000 0.57220000 0.82163000 1
K K2 1 0.25000000 0.92780000 0.32163000 1
K K3 1 0.75000000 0.07220000 0.67837000 1
Cd Cd4 1 0.75000000 0.82855100 0.05452700 1
Cd Cd5 1 0.25000000 0.17144900 0.94547300 1
Cd Cd6 1 0.75000000 0.32855100 0.44547300 1
Cd Cd7 1 0.25000000 0.67144900 0.55452700 1
Cl Cl8 1 0.75000000 0.98083800 0.89905200 1
Cl Cl9 1 0.25000000 0.01916200 0.10094800 1
Cl Cl10 1 0.75000000 0.48083800 0.60094800 1
Cl Cl11 1 0.25000000 0.51916200 0.39905200 1
Cl Cl12 1 0.25000000 0.66642100 0.98985900 1
Cl Cl13 1 0.75000000 0.33357900 0.01014100 1
Cl Cl14 1 0.25000000 0.16642100 0.51014100 1
Cl Cl15 1 0.75000000 0.83357900 0.48985900 1
Cl Cl16 1 0.25000000 0.79117300 0.70925400 1
Cl Cl17 1 0.75000000 0.20882700 0.29074600 1
Cl Cl18 1 0.25000000 0.29117300 0.79074600 1
Cl Cl19 1 0.75000000 0.70882700 0.20925400 1
|
# generated using pymatgen
data_KCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06972600
_cell_length_b 9.01363500
_cell_length_c 14.90677900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCdCl3
_chemical_formula_sum 'K4 Cd4 Cl12'
_cell_volume 546.82574246
_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 0.25000000 0.92780000 0.67837000 1.0
K K1 1 0.75000000 0.07220000 0.32163000 1.0
K K2 1 0.25000000 0.42780000 0.82163000 1.0
K K3 1 0.75000000 0.57220000 0.17837000 1.0
Cd Cd4 1 0.75000000 0.32855100 0.55452700 1.0
Cd Cd5 1 0.25000000 0.67144900 0.44547300 1.0
Cd Cd6 1 0.75000000 0.82855100 0.94547300 1.0
Cd Cd7 1 0.25000000 0.17144900 0.05452700 1.0
Cl Cl8 1 0.75000000 0.48083800 0.39905200 1.0
Cl Cl9 1 0.25000000 0.51916200 0.60094800 1.0
Cl Cl10 1 0.75000000 0.98083800 0.10094800 1.0
Cl Cl11 1 0.25000000 0.01916200 0.89905200 1.0
Cl Cl12 1 0.25000000 0.16642100 0.48985900 1.0
Cl Cl13 1 0.75000000 0.83357900 0.51014100 1.0
Cl Cl14 1 0.25000000 0.66642100 0.01014100 1.0
Cl Cl15 1 0.75000000 0.33357900 0.98985900 1.0
Cl Cl16 1 0.25000000 0.29117300 0.20925400 1.0
Cl Cl17 1 0.75000000 0.70882700 0.79074600 1.0
Cl Cl18 1 0.25000000 0.79117300 0.29074600 1.0
Cl Cl19 1 0.75000000 0.20882700 0.70925400 1.0
|
[
[
1.0174314999999998,
3.8560330530000004,
2.6589221702300003
],
[
3.0522945,
5.157601947000001,
12.24785682977
],
[
1.0174314999999996,
8.362850553,
4.794467329770001
],
[
3.0522945000000004,
0.650784447,
10.112311670230001
],
[
3.0522945,
7.468256292885001,
0.8128219385330007
],
[
1.0174315,
1.545378707115,
14.093957061467
],
[
3.0522945000000004,
2.961438792885,
6.640567561467001
],
[
1.0174314999999996,
6.052196207115,
8.266211438533
],
[
3.0522945,
8.840915726130001,
13.401969473508
],
[
1.0174315,
0.17271927387,
1.504809526492
],
[
3.0522945,
4.33409822613,
8.958199026492002
],
[
1.0174314999999998,
4.679536773870001,
5.948579973508001
],
[
1.0174314999999996,
6.006875650335001,
14.755609354161
],
[
3.0522945000000004,
3.0067593496650002,
0.1511696458390004
],
[
1.0174315,
1.5000581503350003,
7.604559145839
],
[
3.0522945,
7.513576849665,
7.302219854161001
],
[
1.0174314999999996,
7.131344643855001,
10.572692632866001
],
[
3.0522945000000004,
1.8822903561450002,
4.334086367134001
],
[
1.0174314999999998,
2.6245271438550004,
11.787475867133999
],
[
3.0522945,
6.389107856145,
3.1193031328660004
]
] |
[
[
4.069726,
0,
2.4919884596533806e-16
],
[
-5.519259625716277e-16,
9.013635,
5.519259625716277e-16
],
[
0,
0,
14.906779
]
] |
[
19,
19,
19,
19,
48,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.820809
| 3.5288
| 0
| 62
| 62
|
[
"Cd",
"Cl",
"K"
] |
mp-1225273
|
mp-1225273
|
DyAlSi
|
# generated using pymatgen
data_DyAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80492298
_cell_length_b 7.80492298
_cell_length_c 7.80492298
_cell_angle_alpha 149.58224990
_cell_angle_beta 149.58224990
_cell_angle_gamma 43.55496213
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlSi
_chemical_formula_sum 'Dy2 Al2 Si2'
_cell_volume 121.54411734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.62404300 0.12404300 0.50000000 1
Dy Dy1 1 0.87404300 0.87404300 0.00000000 1
Al Al2 1 0.45777600 0.45777600 0.00000000 1
Al Al3 1 0.20777600 0.70777600 0.50000000 1
Si Si4 1 0.04318200 0.54318200 0.50000000 1
Si Si5 1 0.29318200 0.29318200 0.00000000 1
|
# generated using pymatgen
data_DyAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09506600
_cell_length_b 4.09506600
_cell_length_c 14.49579800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlSi
_chemical_formula_sum 'Dy4 Al4 Si4'
_cell_volume 243.08823483
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.12404300 1.0
Dy Dy1 1 0.50000000 0.00000000 0.37404300 1.0
Dy Dy2 1 0.00000000 0.00000000 0.62404300 1.0
Dy Dy3 1 0.00000000 0.50000000 0.87404300 1.0
Al Al4 1 0.00000000 0.50000000 0.45777600 1.0
Al Al5 1 0.00000000 0.00000000 0.20777600 1.0
Al Al6 1 0.50000000 0.00000000 0.95777600 1.0
Al Al7 1 0.50000000 0.50000000 0.70777600 1.0
Si Si8 1 0.00000000 0.00000000 0.04318200 1.0
Si Si9 1 0.00000000 0.50000000 0.29318200 1.0
Si Si10 1 0.50000000 0.50000000 0.54318200 1.0
Si Si11 1 0.50000000 0.00000000 0.79318200 1.0
|
[
[
2.429765459871308,
0.48883267133634317,
1.1326277395706876
],
[
3.198631969256836,
3.444456958899989,
3.960795120890446
],
[
1.6752687778044297,
1.8040184851516472,
6.162240724258674
],
[
0.6143443219532156,
2.7892265810061962,
2.259779234407079
],
[
0.011999093688862887,
2.1405892156898614,
0.044136977563924644
],
[
1.0729235495400773,
1.1553811198353132,
3.9465984674155186
]
] |
[
[
3.951639876939171,
0,
-1.0742941091254574
],
[
-0.2920579464656862,
3.9408323834181935,
-1.0742941085318376
],
[
0,
0,
7.80492298
]
] |
[
66,
66,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.574404
| 0
| 0.023241
| 109
| 109
|
[
"Al",
"Dy",
"Si"
] |
mp-1001613
|
mp-1001613
|
LuGa
|
# generated using pymatgen
data_LuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71050308
_cell_length_b 5.71050308
_cell_length_c 4.01071700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.48587845
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGa
_chemical_formula_sum 'Lu2 Ga2'
_cell_volume 90.05249104
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86162700 0.13837300 0.25000000 1
Lu Lu1 1 0.13837300 0.86162700 0.75000000 1
Ga Ga2 1 0.57861000 0.42139000 0.25000000 1
Ga Ga3 1 0.42139000 0.57861000 0.75000000 1
|
# generated using pymatgen
data_LuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23344600
_cell_length_b 10.60741800
_cell_length_c 4.01071700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGa
_chemical_formula_sum 'Lu4 Ga4'
_cell_volume 180.10498214
_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
Lu Lu0 1 0.00000000 0.13837300 0.75000000 1.0
Lu Lu1 1 0.50000000 0.36162700 0.25000000 1.0
Lu Lu2 1 0.50000000 0.63837300 0.75000000 1.0
Lu Lu3 1 0.00000000 0.86162700 0.25000000 1.0
Ga Ga4 1 0.00000000 0.42139000 0.75000000 1.0
Ga Ga5 1 0.50000000 0.07861000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.92139000 0.75000000 1.0
Ga Ga7 1 0.00000000 0.57861000 0.25000000 1.0
|
[
[
3.0080377499999997,
0.5440648877316834,
1.3632212819864222
],
[
1.0026792500000004,
3.387806848312801,
2.7780623448597312
],
[
3.00803775,
1.6568514308517854,
4.151444400397901
],
[
1.0026792500000004,
2.2750203051926996,
-0.010160773551747162
]
] |
[
[
4.010717,
0,
2.455855868167937e-16
],
[
6.322931994356532e-16,
3.9318717360444846,
-1.5692194531538464
],
[
0,
0,
5.7105030800000005
]
] |
[
71,
71,
31,
31
] |
[
1,
1,
1
] | -0.608621
| 0
| 0
| 63
| 63
|
[
"Ga",
"Lu"
] |
mp-7769
|
mp-7769
|
Th2SN2
|
# generated using pymatgen
data_Th2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02305403
_cell_length_b 4.02305403
_cell_length_c 6.94199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000050
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SN2
_chemical_formula_sum 'Th2 S1 N2'
_cell_volume 97.30309548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.71190800 1
Th Th1 1 0.33333300 0.66666700 0.28809200 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.33333300 0.66666700 0.63086700 1
N N4 1 0.66666700 0.33333300 0.36913300 1
|
# generated using pymatgen
data_Th2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02305403
_cell_length_b 4.02305403
_cell_length_c 6.94199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2SN2
_chemical_formula_sum 'Th2 S1 N2'
_cell_volume 97.30309595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666667 0.33333333 0.71190800 1.0
Th Th1 1 0.33333333 0.66666667 0.28809200 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.33333333 0.66666667 0.63086700 1.0
N N4 1 0.66666667 0.33333333 0.36913300 1.0
|
[
[
-6.644274760310316e-16,
2.322711333036204,
1.9999332235400007
],
[
2.0115269997978893,
1.161355666518102,
4.942061776460001
],
[
0,
0,
0
],
[
2.0115269997978893,
1.161355666518102,
2.5625194403350013
],
[
-6.644274760310316e-16,
2.322711333036204,
4.379475559665001
]
] |
[
[
4.023053999595779,
0,
1.139638446102408e-15
],
[
-2.01152699979789,
3.4840669995543063,
2.4634101203181804e-16
],
[
0,
0,
6.941995
]
] |
[
90,
90,
16,
7,
7
] |
[
1,
1,
1
] | -2.243014
| 1.5541
| 0
| 164
| 164
|
[
"N",
"S",
"Th"
] |
mp-570506
|
mp-570506
|
ZrI2
|
# generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77640900
_cell_length_b 6.92474100
_cell_length_c 16.36433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr4 I8'
_cell_volume 427.93809252
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.49084700 0.00697000 1
Zr Zr1 1 0.00000000 0.88356300 0.50048300 1
Zr Zr2 1 0.50000000 0.11643700 0.00048300 1
Zr Zr3 1 0.50000000 0.50915300 0.50697000 1
I I4 1 0.00000000 0.88421700 0.10367700 1
I I5 1 0.50000000 0.77777600 0.36889600 1
I I6 1 0.00000000 0.22222400 0.86889600 1
I I7 1 0.50000000 0.72302600 0.90373100 1
I I8 1 0.50000000 0.11578300 0.60367700 1
I I9 1 0.50000000 0.38467500 0.13854300 1
I I10 1 0.00000000 0.27697400 0.40373100 1
I I11 1 0.00000000 0.61532500 0.63854300 1
|
# generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77640900
_cell_length_b 6.92474100
_cell_length_c 16.36433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr4 I8'
_cell_volume 427.93809252
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.49084700 0.00697000 1.0
Zr Zr1 1 0.00000000 0.88356300 0.50048300 1.0
Zr Zr2 1 0.50000000 0.11643700 0.00048300 1.0
Zr Zr3 1 0.50000000 0.50915300 0.50697000 1.0
I I4 1 0.00000000 0.88421700 0.10367700 1.0
I I5 1 0.50000000 0.77777600 0.36889600 1.0
I I6 1 0.00000000 0.22222400 0.86889600 1.0
I I7 1 0.50000000 0.72302600 0.90373100 1.0
I I8 1 0.50000000 0.11578300 0.60367700 1.0
I I9 1 0.50000000 0.38467500 0.13854300 1.0
I I10 1 0.00000000 0.27697400 0.40373100 1.0
I I11 1 0.00000000 0.61532500 0.63854300 1.0
|
[
[
-2.0812800989056316e-16,
3.398988345627,
0.11405942192000021
],
[
-3.7464670009786277e-16,
6.118444932183,
8.190071974288001
],
[
1.8882045,
0.806296067817,
0.007903974288000165
],
[
1.8882044999999998,
3.525752654373,
8.296227421920001
],
[
-3.749240079320116e-16,
6.122973712797,
1.6966052634720006
],
[
1.8882044999999998,
5.385897356016001,
6.036738093056001
],
[
-9.422699714966275e-17,
1.538843643984,
14.218906093056
],
[
1.8882044999999998,
5.006767786266,
14.788957737616
],
[
1.8882045,
0.801767287203,
9.878773263472002
],
[
1.8882044999999998,
2.663774744175,
2.2671642024480003
],
[
-1.1744198785248527e-16,
1.917973213734,
6.606789737616001
],
[
-2.6090893432354845e-16,
4.260966255825,
10.449332202448002
]
] |
[
[
3.776409,
0,
2.3123835970606287e-16
],
[
-4.240180950287221e-16,
6.924741,
4.240180950287221e-16
],
[
0,
0,
16.364336
]
] |
[
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.145353
| 0.2976
| 0
| 31
| 31
|
[
"Zr",
"I"
] |
mp-1027335
|
mp-1027335
|
MoWS4
|
# generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19108863
_cell_length_b 3.19108863
_cell_length_c 35.83878600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001304
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWS4
_chemical_formula_sum 'Mo2 W2 S8'
_cell_volume 316.05422289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.09389300 1
Mo Mo1 1 0.00000000 0.00000000 0.46965500 1
W W2 1 0.33333300 0.66666700 0.28178400 1
W W3 1 0.33333300 0.66666700 0.65755200 1
S S4 1 0.00000000 0.00000000 0.32568500 1
S S5 1 0.00000000 0.00000000 0.70143300 1
S S6 1 0.33333300 0.66666700 0.05025000 1
S S7 1 0.33333300 0.66666700 0.42601200 1
S S8 1 0.33333300 0.66666700 0.13759500 1
S S9 1 0.33333300 0.66666700 0.51330500 1
S S10 1 0.00000000 0.00000000 0.23793200 1
S S11 1 0.00000000 0.00000000 0.61365100 1
|
# generated using pymatgen
data_MoWS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19108863
_cell_length_b 3.19108863
_cell_length_c 35.83878600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWS4
_chemical_formula_sum 'Mo2 W2 S8'
_cell_volume 316.05426463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.09389300 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46965500 1.0
W W2 1 0.33333333 0.66666667 0.28178400 1.0
W W3 1 0.33333333 0.66666667 0.65755200 1.0
S S4 1 0.00000000 0.00000000 0.32568500 1.0
S S5 1 0.00000000 0.00000000 0.70143300 1.0
S S6 1 0.33333333 0.66666667 0.05025000 1.0
S S7 1 0.33333333 0.66666667 0.42601200 1.0
S S8 1 0.33333333 0.66666667 0.13759500 1.0
S S9 1 0.33333333 0.66666667 0.51330500 1.0
S S10 1 0.00000000 0.00000000 0.23793200 1.0
S S11 1 0.00000000 0.00000000 0.61365100 1.0
|
[
[
0,
0,
32.473774866102
],
[
0,
0,
19.006920961170003
],
[
1.5955440005189536,
0.9211880002911245,
25.739989525776
],
[
1.5955440005189536,
0.9211880002911245,
12.272920588127999
],
[
0,
0,
24.16663098159
],
[
0,
0,
10.700278819662001
],
[
1.5955440005189536,
0.9211880002911245,
34.037887003499996
],
[
1.5955440005189536,
0.9211880002911245,
20.571033098567998
],
[
1.5955440005189536,
0.9211880002911245,
30.907548240329998
],
[
1.5955440005189536,
0.9211880002911245,
17.44255795227
],
[
0,
0,
27.311591969448
],
[
0,
0,
13.846279132314
]
] |
[
[
3.1910880010379072,
0,
9.039616597849e-16
],
[
-1.5955440005189543,
2.7635640008733735,
1.953978238262506e-16
],
[
0,
0,
35.838786
]
] |
[
42,
42,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.175677
| 1.2043
| 0.002088
| 156
| 156
|
[
"Mo",
"S",
"W"
] |
mp-1284761
|
mp-1284761
|
MnZn2WO6
|
# generated using pymatgen
data_MnZn2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32219654
_cell_length_b 7.76460344
_cell_length_c 5.65111475
_cell_angle_alpha 94.75778469
_cell_angle_beta 90.02632860
_cell_angle_gamma 89.96679707
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn2WO6
_chemical_formula_sum 'Mn2 Zn4 W2 O12'
_cell_volume 232.72612920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50856300 0.99353600 0.50552400 1
Mn Mn1 1 0.00867200 0.49350600 0.00548200 1
Zn Zn2 1 0.50822300 0.28168300 0.92937400 1
Zn Zn3 1 0.00809900 0.78171000 0.42934000 1
Zn Zn4 1 0.00831100 0.24951500 0.49300800 1
Zn Zn5 1 0.50837700 0.74946400 0.99309500 1
W W6 1 0.50817600 0.49429600 0.50338400 1
W W7 1 0.00821100 0.99428300 0.00339500 1
O O8 1 0.22007400 0.40379300 0.69284900 1
O O9 1 0.72002300 0.90383700 0.19291200 1
O O10 1 0.15721400 0.04434700 0.33244900 1
O O11 1 0.65718500 0.54435500 0.83243800 1
O O12 1 0.64793200 0.25571300 0.54386300 1
O O13 1 0.14793400 0.75570000 0.04383100 1
O O14 1 0.31499800 0.05524100 0.85793700 1
O O15 1 0.81499700 0.55525200 0.35794900 1
O O16 1 0.86555100 0.22039400 0.02352700 1
O O17 1 0.36545800 0.72039700 0.52354900 1
O O18 1 0.34386800 0.41362700 0.21527800 1
O O19 1 0.84389000 0.91364500 0.71528000 1
|
# generated using pymatgen
data_MnZn2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32205774
_cell_length_b 5.32205774
_cell_length_c 14.23331576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn2WO6
_chemical_formula_sum 'Mn3 Zn6 W3 O18'
_cell_volume 349.13700323
_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
Mn Mn0 1 0.33333333 0.66666667 0.16569067 1.0
Mn Mn1 1 0.00000000 0.00000000 0.49902400 1.0
Mn Mn2 1 0.66666667 0.33333333 0.83235733 1.0
Zn Zn3 1 0.00000000 0.00000000 0.21091683 1.0
Zn Zn4 1 0.66666667 0.33333333 0.07621733 1.0
Zn Zn5 1 0.66666667 0.33333333 0.54425017 1.0
Zn Zn6 1 0.33333333 0.66666667 0.40955067 1.0
Zn Zn7 1 0.33333333 0.66666667 0.87758350 1.0
Zn Zn8 1 0.00000000 0.00000000 0.74288400 1.0
W W9 1 0.00000000 0.00000000 0.99806333 1.0
W W10 1 0.66666667 0.33333333 0.33139667 1.0
W W11 1 0.33333333 0.66666667 0.66473000 1.0
O O12 1 0.00531033 0.29122417 0.09138517 1.0
O O13 1 0.28591383 0.99468967 0.09138517 1.0
O O14 1 0.70877583 0.71408617 0.09138517 1.0
O O15 1 0.65059400 0.01891700 0.26259550 1.0
O O16 1 0.98108300 0.63167700 0.26259550 1.0
O O17 1 0.36832300 0.34940600 0.26259550 1.0
O O18 1 0.67197700 0.62455750 0.42471850 1.0
O O19 1 0.95258050 0.32802300 0.42471850 1.0
O O20 1 0.37544250 0.04741950 0.42471850 1.0
O O21 1 0.31726067 0.35225033 0.59592883 1.0
O O22 1 0.64774967 0.96501033 0.59592883 1.0
O O23 1 0.03498967 0.68273933 0.59592883 1.0
O O24 1 0.33864367 0.95789083 0.75805183 1.0
O O25 1 0.61924717 0.66135633 0.75805183 1.0
O O26 1 0.04210917 0.38075283 0.75805183 1.0
O O27 1 0.98392733 0.68558367 0.92926217 1.0
O O28 1 0.31441633 0.29834367 0.92926217 1.0
O O29 1 0.70165633 0.01607267 0.92926217 1.0
|
[
[
2.705496350622604,
2.8469301386862176,
0.28557303442090326
],
[
0.046141334012959466,
0.030872660883118977,
3.935267852570808
],
[
2.702701276914732,
5.233901557020765,
6.011498939391771
],
[
0.04210617011805469,
2.4178891323528475,
1.896152203558517
],
[
0.043086436088149105,
2.77644450869477,
6.058277387528637
],
[
2.7033727323028423,
5.592755410383265,
2.409232055092969
],
[
2.7034416367908753,
2.834878425025169,
4.16097178035905
],
[
0.043692654468905634,
0.019119424242646694,
0.04595623084643671
],
[
1.1696658866166754,
3.901877457170396,
4.953387018246636
],
[
3.8316547209077547,
1.0864113017665544,
0.8348693101043567
],
[
0.8359506628574835,
1.8722337172440762,
7.575608464613332
],
[
3.495731578353332,
4.687992718026598,
3.926059378637854
],
[
3.447156290614552,
3.0628416574016315,
6.032016598035287
],
[
0.7872317758189574,
0.24684049601750982,
1.9169809951762276
],
[
1.6744861269729954,
4.831593954775713,
7.736842993355604
],
[
4.336741189630529,
2.0158405856350896,
3.6185574579997453
],
[
4.606577059401954,
0.13249563892687719,
6.0616895499822006
],
[
1.943821631297573,
2.948440483892022,
2.415279167417015
],
[
1.8296322125985875,
1.212368604450217,
4.652799182989804
],
[
4.4896845298450705,
4.028200816577408,
1.0031783870950024
]
] |
[
[
5.322195646347952,
0,
-0.0030842151162790168
],
[
-0.0023251791627087507,
5.631641897686792,
0.4687238498605851
],
[
0,
0,
7.764603440000001
]
] |
[
25,
25,
30,
30,
30,
30,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.98276
| 2.1627
| 0.063535
| 146
| 146
|
[
"Mn",
"O",
"W",
"Zn"
] |
mp-32679
|
mp-32679
|
Nb10C7
|
# generated using pymatgen
data_Nb10C7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34786863
_cell_length_b 8.34786863
_cell_length_c 5.51650587
_cell_angle_alpha 83.60980312
_cell_angle_beta 83.60980312
_cell_angle_gamma 141.51023884
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10C7
_chemical_formula_sum 'Nb10 C7'
_cell_volume 225.20530220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43916700 0.04771200 0.73154400 1
Nb Nb1 1 0.04771200 0.43916700 0.73154400 1
Nb Nb2 1 0.95228800 0.56083300 0.26845600 1
Nb Nb3 1 0.64718300 0.85155900 0.75860300 1
Nb Nb4 1 0.56083300 0.95228800 0.26845600 1
Nb Nb5 1 0.26377900 0.26377900 0.76397900 1
Nb Nb6 1 0.14844100 0.35281700 0.24139700 1
Nb Nb7 1 0.85155900 0.64718300 0.75860300 1
Nb Nb8 1 0.73622100 0.73622100 0.23602100 1
Nb Nb9 1 0.35281700 0.14844100 0.24139700 1
C C10 1 0.19964600 0.80035400 0.50000000 1
C C11 1 0.80035400 0.19964600 0.50000000 1
C C12 1 0.39889900 0.60110100 0.50000000 1
C C13 1 0.89927800 0.10072200 0.00000000 1
C C14 1 0.60110100 0.39889900 0.50000000 1
C C15 1 0.50000000 0.50000000 0.00000000 1
C C16 1 0.10072200 0.89927800 0.00000000 1
|
# generated using pymatgen
data_Nb10C7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50302000
_cell_length_b 15.76275400
_cell_length_c 5.51650587
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.73511881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb10C7
_chemical_formula_sum 'Nb20 C14'
_cell_volume 450.41060398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25656050 0.30427250 0.73154400 1.0
Nb Nb1 1 0.75656050 0.19572750 0.73154400 1.0
Nb Nb2 1 0.74343950 0.30427250 0.26845600 1.0
Nb Nb3 1 0.25062900 0.10218800 0.75860300 1.0
Nb Nb4 1 0.24343950 0.19572750 0.26845600 1.0
Nb Nb5 1 0.73622100 0.00000000 0.76397900 1.0
Nb Nb6 1 0.74937100 0.10218800 0.24139700 1.0
Nb Nb7 1 0.75062900 0.39781200 0.75860300 1.0
Nb Nb8 1 0.26377900 0.00000000 0.23602100 1.0
Nb Nb9 1 0.24937100 0.39781200 0.24139700 1.0
Nb Nb10 1 0.75656050 0.80427250 0.73154400 1.0
Nb Nb11 1 0.25656050 0.69572750 0.73154400 1.0
Nb Nb12 1 0.24343950 0.80427250 0.26845600 1.0
Nb Nb13 1 0.75062900 0.60218800 0.75860300 1.0
Nb Nb14 1 0.74343950 0.69572750 0.26845600 1.0
Nb Nb15 1 0.23622100 0.50000000 0.76397900 1.0
Nb Nb16 1 0.24937100 0.60218800 0.24139700 1.0
Nb Nb17 1 0.25062900 0.89781200 0.75860300 1.0
Nb Nb18 1 0.76377900 0.50000000 0.23602100 1.0
Nb Nb19 1 0.74937100 0.89781200 0.24139700 1.0
C C20 1 0.50000000 0.30035400 0.50000000 1.0
C C21 1 0.00000000 0.19964600 0.50000000 1.0
C C22 1 0.50000000 0.10110100 0.50000000 1.0
C C23 1 0.00000000 0.10072200 0.00000000 1.0
C C24 1 0.00000000 0.39889900 0.50000000 1.0
C C25 1 0.50000000 0.00000000 0.00000000 1.0
C C26 1 0.50000000 0.39927800 0.00000000 1.0
C C27 1 0.00000000 0.80035400 0.50000000 1.0
C C28 1 0.50000000 0.69964600 0.50000000 1.0
C C29 1 0.00000000 0.60110100 0.50000000 1.0
C C30 1 0.50000000 0.60072200 0.00000000 1.0
C C31 1 0.50000000 0.89889900 0.50000000 1.0
C C32 1 0.00000000 0.50000000 0.00000000 1.0
C C33 1 0.00000000 0.89927800 0.00000000 1.0
|
[
[
1.5344370836905885,
3.798532708154176,
3.803510514466957
],
[
3.568242650882503,
3.798532708154176,
6.325782137812144
],
[
3.385936710774197,
1.3939542894210564,
4.44989752766317
],
[
5.75841448898872,
3.9390362138215647,
8.65211574725432
],
[
5.419742277966112,
1.3939542894210564,
6.972169151008354
],
[
2.714056470189209,
3.966951023920528,
0.9475188813161094
],
[
2.2576009626410674,
1.2534507837536684,
7.429927869951244
],
[
4.696578399015633,
3.9390362138215647,
3.3457517955240696
],
[
4.24012289146749,
1.225535973654704,
1.4802921541592031
],
[
1.1957648726679801,
1.2534507837536684,
2.1235639182209916
],
[
5.037579743104628,
2.596243498787616,
5.0919337744206725
],
[
1.9165996185520717,
2.596243498787616,
5.683745891054641
],
[
4.002360214219594,
2.596243498787616,
8.057198441794934
],
[
2.2819779519079146,
5.192486997575233,
7.462914202873553
],
[
2.951819147437105,
2.596243498787616,
2.7184812236803784
],
[
4.356427937876298,
5.192486997575233,
1.5208960357199302
],
[
6.430877923844681,
5.192486997575233,
3.92674649856631
]
] |
[
[
5.195502847560805,
0,
1.8138299995107638
],
[
1.758676514095895,
5.192486997575233,
0.6139810359645482
],
[
0,
0,
8.34786863
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.477847
| 0
| 0.039797
| 12
| 12
|
[
"Nb",
"C"
] |
mp-1185537
|
mp-1185537
|
Cs2HgTe
|
# generated using pymatgen
data_Cs2HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43619199
_cell_length_b 6.43619199
_cell_length_c 6.43619199
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgTe
_chemical_formula_sum 'Cs2 Hg1 Te1'
_cell_volume 188.52631268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cs2HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10215000
_cell_length_b 9.10215000
_cell_length_c 9.10215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgTe
_chemical_formula_sum 'Cs8 Hg4 Te4'
_cell_volume 754.10525127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Te Te12 1 0.00000000 0.00000000 0.00000000 1.0
Te Te13 1 0.00000000 0.50000000 0.50000000 1.0
Te Te14 1 0.50000000 0.00000000 0.50000000 1.0
Te Te15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.8579685889913073,
1.313782188507356,
3.218095994999999
],
[
5.57390576697392,
3.9413465655220623,
9.654287985
],
[
3.715937177982614,
2.627564377014709,
6.436191989999999
],
[
0,
0,
0
]
] |
[
[
5.573905766973921,
0,
3.218095994999999
],
[
1.8579685889913065,
5.255128754029417,
3.2180959950000005
],
[
0,
0,
6.436191989999999
]
] |
[
55,
55,
80,
52
] |
[
1,
1,
1
] | -0.860758
| 1.8575
| 0
| 225
| 225
|
[
"Cs",
"Hg",
"Te"
] |
mp-989497
|
mp-989497
|
LaWN3
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90940900
_cell_length_b 3.90940900
_cell_length_c 4.55281500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La1 W1 N3'
_cell_volume 69.58285121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34787100 1
W W1 1 0.00000000 0.00000000 0.80040200 1
N N2 1 0.00000000 0.50000000 0.69486600 1
N N3 1 0.50000000 0.00000000 0.69486600 1
N N4 1 0.00000000 0.00000000 0.19826500 1
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90940900
_cell_length_b 3.90940900
_cell_length_c 4.55281500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La1 W1 N3'
_cell_volume 69.58285121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34787100 1.0
W W1 1 0.00000000 0.00000000 0.80040200 1.0
N N2 1 0.00000000 0.50000000 0.69486600 1.0
N N3 1 0.50000000 0.00000000 0.69486600 1.0
N N4 1 0.00000000 0.00000000 0.19826500 1.0
|
[
[
1.9547044999999998,
1.9547045,
1.5837923068650002
],
[
0,
0,
3.6440822316299997
],
[
-1.1969113046019638e-16,
1.9547045,
3.16359634779
],
[
1.9547045,
0,
3.16359634779
],
[
0,
0,
0.9026638659749999
]
] |
[
[
3.909409,
0,
2.3938226092039276e-16
],
[
-2.3938226092039276e-16,
3.909409,
2.3938226092039276e-16
],
[
0,
0,
4.552815
]
] |
[
57,
74,
7,
7,
7
] |
[
1,
1,
1
] | -1.203874
| 0
| 0.018502
| 99
| 99
|
[
"La",
"N",
"W"
] |
mp-757023
|
mp-757023
|
VCrO3
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13369700
_cell_length_b 5.49302882
_cell_length_c 7.49436772
_cell_angle_alpha 95.49595456
_cell_angle_beta 90.01664355
_cell_angle_gamma 90.10836393
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.36583695
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50144600 0.79747400 0.84931100 1
V V1 1 0.99964000 0.29827900 0.85277100 1
V V2 1 0.00159000 0.70212200 0.14788600 1
V V3 1 0.00003800 0.29703500 0.35417600 1
Cr Cr4 1 0.99922700 0.69961900 0.64851000 1
Cr Cr5 1 0.50003900 0.80018000 0.34897100 1
Cr Cr6 1 0.49986900 0.19953500 0.65028000 1
Cr Cr7 1 0.49936500 0.19987500 0.15217500 1
O O8 1 0.69673700 0.49919800 0.74718400 1
O O9 1 0.14814800 0.65513300 0.89999000 1
O O10 1 0.34654400 0.84993900 0.59749200 1
O O11 1 0.80531600 0.99968000 0.74710900 1
O O12 1 0.84808000 0.65369800 0.40121200 1
O O13 1 0.35087600 0.15465100 0.90261000 1
O O14 1 0.15467800 0.35006400 0.59932400 1
O O15 1 0.64968700 0.84971900 0.09827200 1
O O16 1 0.64949200 0.14933300 0.40285600 1
O O17 1 0.84569400 0.34730200 0.10042400 1
O O18 1 0.30503400 0.49825400 0.25014500 1
O O19 1 0.19850100 0.99891400 0.24930300 1
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13369700
_cell_length_b 5.49302882
_cell_length_c 7.49436772
_cell_angle_alpha 95.49595456
_cell_angle_beta 90.01664355
_cell_angle_gamma 90.10836393
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.36583673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50144600 0.79747400 0.84931100 1.0
V V1 1 0.99964000 0.29827900 0.85277100 1.0
V V2 1 0.00159000 0.70212200 0.14788600 1.0
V V3 1 0.00003800 0.29703500 0.35417600 1.0
Cr Cr4 1 0.99922700 0.69961900 0.64851000 1.0
Cr Cr5 1 0.50003900 0.80018000 0.34897100 1.0
Cr Cr6 1 0.49986900 0.19953500 0.65028000 1.0
Cr Cr7 1 0.49936500 0.19987500 0.15217500 1.0
O O8 1 0.69673700 0.49919800 0.74718400 1.0
O O9 1 0.14814800 0.65513300 0.89999000 1.0
O O10 1 0.34654400 0.84993900 0.59749200 1.0
O O11 1 0.80531600 0.99968000 0.74710900 1.0
O O12 1 0.84808000 0.65369800 0.40121200 1.0
O O13 1 0.35087600 0.15465100 0.90261000 1.0
O O14 1 0.15467800 0.35006400 0.59932400 1.0
O O15 1 0.64968700 0.84971900 0.09827200 1.0
O O16 1 0.64949200 0.14933300 0.40285600 1.0
O O17 1 0.84569400 0.34730200 0.10042400 1.0
O O18 1 0.30503400 0.49825400 0.25014500 1.0
O O19 1 0.19850100 0.99891400 0.24930300 1.0
|
[
[
2.5764067105797146,
1.1073649798602747,
1.0235181573672985
],
[
5.139246071429155,
3.8368469284562554,
0.7357053791152078
],
[
0.011302755159479462,
1.628727499041204,
6.229345178310697
],
[
0.007605613371511213,
3.8436488306068246,
4.470214520144385
],
[
5.13289499925005,
1.642413319847373,
2.4776557478066605
],
[
2.5691550730313137,
1.0925692023526863,
4.774671623814869
],
[
2.5746142381005175,
4.37675611330819,
2.2005531403466314
],
[
2.5720232707017217,
4.374897072527488,
5.933713295045666
],
[
3.5821158620273916,
2.7382686501683,
1.6322644443635392
],
[
0.7641824380820958,
1.88565240270125,
0.5682990029993779
],
[
1.7806337346713652,
0.820498584096919,
2.93811304428762
],
[
4.134251532208687,
0.0017496854406614277,
1.8962907319662494
],
[
4.357436222601452,
1.8934986483492136,
4.306613576894145
],
[
1.8102025124524987,
4.622171367428888,
0.2856637894289992
],
[
0.8009214616037444,
3.5536986142543046,
2.6611142911106938
],
[
3.336880297884488,
0.8217014928373739,
6.6797876212607425
],
[
3.3432625725428897,
4.651248952345871,
4.028651563165426
],
[
4.348417194601921,
3.5688005867140085,
6.399631750507075
],
[
1.5712413823583036,
2.7434302222182496,
5.3561767143062555
],
[
1.019055393623051,
0.005937994964243073,
5.6257240392301595
]
] |
[
[
5.133696783405762,
0,
0.0014912606518112316
],
[
0.010541823410471067,
5.467767002065287,
-0.5260974229510706
],
[
0,
0,
7.49436772
]
] |
[
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.437314
| 1.3736
| 0.013254
| 1
| 1
|
[
"Cr",
"O",
"V"
] |
mp-1112912
|
mp-1112912
|
Cs2NdCuI6
|
# generated using pymatgen
data_Cs2NdCuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52031569
_cell_length_b 8.52031569
_cell_length_c 8.52031569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdCuI6
_chemical_formula_sum 'Cs2 Nd1 Cu1 I6'
_cell_volume 437.37309166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75903900 0.24096100 0.24096100 1
I I5 1 0.24096100 0.24096100 0.75903900 1
I I6 1 0.24096100 0.75903900 0.75903900 1
I I7 1 0.24096100 0.75903900 0.24096100 1
I I8 1 0.75903900 0.24096100 0.75903900 1
I I9 1 0.75903900 0.75903900 0.24096100 1
|
# generated using pymatgen
data_Cs2NdCuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.04954600
_cell_length_b 12.04954600
_cell_length_c 12.04954600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdCuI6
_chemical_formula_sum 'Cs8 Nd4 Cu4 I24'
_cell_volume 1749.49236861
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
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
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24096100 0.00000000 1.0
I I17 1 0.74096100 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75903900 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74096100 1.0
I I20 1 0.00000000 0.50000000 0.25903900 1.0
I I21 1 0.75903900 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74096100 0.50000000 1.0
I I23 1 0.74096100 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25903900 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24096100 1.0
I I26 1 0.00000000 0.00000000 0.75903900 1.0
I I27 1 0.75903900 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24096100 0.50000000 1.0
I I29 1 0.24096100 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75903900 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24096100 1.0
I I32 1 0.50000000 0.50000000 0.75903900 1.0
I I33 1 0.25903900 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74096100 0.00000000 1.0
I I35 1 0.24096100 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25903900 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74096100 1.0
I I38 1 0.50000000 0.00000000 0.25903900 1.0
I I39 1 0.25903900 0.50000000 0.00000000 1.0
|
[
[
2.4596032786010467,
1.7392021573274663,
4.260157845000003
],
[
7.378809835803137,
5.217606471982395,
12.780473535000002
],
[
4.919206557202091,
3.478404314654931,
8.52031569
],
[
0,
0,
0
],
[
3.6449402098310197,
5.280489065182728,
6.313221633978092
],
[
2.3706738624599453,
1.6763195641271345,
8.52031569
],
[
6.193472904573164,
1.6763195641271351,
10.72740974602191
],
[
3.6449402098310197,
5.280489065182728,
10.727409746021912
],
[
6.193472904573164,
1.6763195641271351,
6.313221633978091
],
[
7.467739251944238,
5.280489065182727,
8.520315690000004
]
] |
[
[
7.378809835803138,
0,
4.260157845000001
],
[
2.459603278601046,
6.956808629309859,
4.260157845000001
],
[
0,
0,
8.52031569
]
] |
[
55,
55,
60,
29,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.402372
| 1.9932
| 0.04907
| 225
| 225
|
[
"Cs",
"Cu",
"I",
"Nd"
] |
mp-1178510
|
mp-1178510
|
BaPdO3
|
# generated using pymatgen
data_BaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12826700
_cell_length_b 4.12826700
_cell_length_c 4.12826700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPdO3
_chemical_formula_sum 'Ba1 Pd1 O3'
_cell_volume 70.35635538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.00000000 0.50000000 0.50000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12826700
_cell_length_b 4.12826700
_cell_length_c 4.12826700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPdO3
_chemical_formula_sum 'Ba1 Pd1 O3'
_cell_volume 70.35635538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0641335,
2.0641335,
2.0641335000000005
],
[
-1.2639172418939116e-16,
2.0641335,
2.0641335
],
[
2.0641335,
0,
2.0641335
],
[
2.0641335,
2.0641335,
2.5278344837878233e-16
]
] |
[
[
4.128267,
0,
2.5278344837878233e-16
],
[
-2.5278344837878233e-16,
4.128267,
2.5278344837878233e-16
],
[
0,
0,
4.128267
]
] |
[
56,
46,
8,
8,
8
] |
[
1,
1,
1
] | -1.685292
| 0
| 0.028701
| 221
| 221
|
[
"Ba",
"O",
"Pd"
] |
mp-1221591
|
mp-1221591
|
MnHg2Te3
|
# generated using pymatgen
data_MnHg2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66517829
_cell_length_b 4.66517829
_cell_length_c 11.27157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000416
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnHg2Te3
_chemical_formula_sum 'Mn1 Hg2 Te3'
_cell_volume 212.44750449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.66351600 1
Hg Hg1 1 0.00000000 0.00000000 0.99686500 1
Hg Hg2 1 0.66666700 0.33333300 0.33836400 1
Te Te3 1 0.00000000 0.00000000 0.25034700 1
Te Te4 1 0.66666700 0.33333300 0.59553800 1
Te Te5 1 0.33333300 0.66666700 0.90537000 1
|
# generated using pymatgen
data_MnHg2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66517829
_cell_length_b 4.66517829
_cell_length_c 11.27157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnHg2Te3
_chemical_formula_sum 'Mn1 Hg2 Te3'
_cell_volume 212.44751309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.66351600 1.0
Hg Hg1 1 0.00000000 0.00000000 0.99686500 1.0
Hg Hg2 1 0.66666667 0.33333333 0.33836400 1.0
Te Te3 1 0.00000000 0.00000000 0.25034700 1.0
Te Te4 1 0.66666667 0.33333333 0.59553800 1.0
Te Te5 1 0.33333333 0.66666667 0.90537000 1.0
|
[
[
2.332588998330577,
1.3467209990010915,
3.7927039693320013
],
[
0,
0,
0.03533638135499999
],
[
-1.7264626752892914e-16,
2.693441998002183,
7.457678473428
],
[
0,
0,
8.449768514169
],
[
-1.7264626752892914e-16,
2.693441998002183,
4.558922958726001
],
[
2.332588998330577,
1.3467209990010915,
1.0666289529899997
]
] |
[
[
4.665177996661154,
0,
1.3215373702267623e-15
],
[
-2.3325889983305768,
4.040162997003274,
2.8565978301501113e-16
],
[
0,
0,
11.271573
]
] |
[
25,
80,
80,
52,
52,
52
] |
[
1,
1,
1
] | -0.346568
| 0
| 0.007538
| 156
| 156
|
[
"Hg",
"Mn",
"Te"
] |
mp-21245
|
mp-21245
|
CePt
|
# generated using pymatgen
data_CePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87411857
_cell_length_b 5.87411857
_cell_length_c 4.42833900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.68457242
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt
_chemical_formula_sum 'Ce2 Pt2'
_cell_volume 94.73515851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.86361300 0.13638700 0.25000000 1
Ce Ce1 1 0.13638700 0.86361300 0.75000000 1
Pt Pt2 1 0.59471000 0.40529000 0.25000000 1
Pt Pt3 1 0.40529000 0.59471000 0.75000000 1
|
# generated using pymatgen
data_CePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85541400
_cell_length_b 11.09760599
_cell_length_c 4.42833900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePt
_chemical_formula_sum 'Ce4 Pt4'
_cell_volume 189.47031682
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.63638700 0.25000000 1.0
Ce Ce1 1 0.00000000 0.86361300 0.75000000 1.0
Ce Ce2 1 0.00000000 0.13638700 0.25000000 1.0
Ce Ce3 1 0.50000000 0.36361300 0.75000000 1.0
Pt Pt4 1 0.50000000 0.90529000 0.25000000 1.0
Pt Pt5 1 0.00000000 0.59471000 0.75000000 1.0
Pt Pt6 1 0.00000000 0.40529000 0.25000000 1.0
Pt Pt7 1 0.50000000 0.09471000 0.75000000 1.0
|
[
[
3.145189292414517,
1.10708475,
3.179143041295993
],
[
0.4967073585327446,
3.32125425,
1.4297459526197809
],
[
2.1658723572848455,
1.10708475,
0.3602308583363501
],
[
1.476024293662416,
3.32125425,
4.248658135579425
]
] |
[
[
3.6418966509472614,
0,
-1.2652295760842256
],
[
7.121312246346387e-16,
4.428339,
2.7115755909446957e-16
],
[
0,
0,
5.87411857
]
] |
[
58,
58,
78,
78
] |
[
1,
1,
1
] | -1.084744
| 0
| 0
| 63
| 63
|
[
"Ce",
"Pt"
] |
mp-1112968
|
mp-1112968
|
Cs3SbI6
|
# generated using pymatgen
data_Cs3SbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41601350
_cell_length_b 9.41601350
_cell_length_c 9.41601350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbI6
_chemical_formula_sum 'Cs3 Sb1 I6'
_cell_volume 590.31826394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77232100 0.22767900 0.22767900 1
I I5 1 0.22767900 0.22767900 0.77232100 1
I I6 1 0.22767900 0.77232100 0.77232100 1
I I7 1 0.22767900 0.77232100 0.22767900 1
I I8 1 0.77232100 0.22767900 0.77232100 1
I I9 1 0.77232100 0.77232100 0.22767900 1
|
# generated using pymatgen
data_Cs3SbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31625400
_cell_length_b 13.31625400
_cell_length_c 13.31625400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbI6
_chemical_formula_sum 'Cs12 Sb4 I24'
_cell_volume 2361.27305320
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 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
I I16 1 0.00000000 0.22767900 0.00000000 1.0
I I17 1 0.72767900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77232100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72767900 1.0
I I20 1 0.00000000 0.50000000 0.27232100 1.0
I I21 1 0.77232100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72767900 0.50000000 1.0
I I23 1 0.72767900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27232100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22767900 1.0
I I26 1 0.00000000 0.00000000 0.77232100 1.0
I I27 1 0.77232100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22767900 0.50000000 1.0
I I29 1 0.22767900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77232100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22767900 1.0
I I32 1 0.50000000 0.50000000 0.77232100 1.0
I I33 1 0.27232100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72767900 0.00000000 1.0
I I35 1 0.22767900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27232100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72767900 1.0
I I38 1 0.50000000 0.00000000 0.27232100 1.0
I I39 1 0.27232100 0.50000000 0.00000000 1.0
|
[
[
2.7181689644590743,
1.9220357071798269,
4.708006750000001
],
[
8.154506893377224,
5.766107121539483,
14.124020250000001
],
[
5.436337928918152,
3.8440714143596546,
9.416013500000002
],
[
0,
0,
0
],
[
3.9559089477772305,
5.937714157619326,
6.851835287666502
],
[
2.475479966636312,
1.7504286710999837,
9.4160135
],
[
6.916766910059072,
1.7504286710999828,
11.9801917123335
],
[
3.9559089477772305,
5.937714157619327,
11.9801917123335
],
[
6.91676691005907,
1.7504286710999821,
6.8518352876665025
],
[
8.397195891199988,
5.937714157619325,
9.416013500000002
]
] |
[
[
8.154506893377224,
0,
4.708006750000001
],
[
2.7181689644590734,
7.688142828719311,
4.70800675
],
[
0,
0,
9.416013499999998
]
] |
[
55,
55,
55,
51,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.25793
| 2.6652
| 0.069154
| 225
| 225
|
[
"Cs",
"I",
"Sb"
] |
mp-1211232
|
mp-1211232
|
LaAl3Ni2
|
# generated using pymatgen
data_LaAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42882022
_cell_length_b 6.42882022
_cell_length_c 5.13388900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.02246094
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Ni2
_chemical_formula_sum 'La2 Al6 Ni4'
_cell_volume 204.93076448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65341900 0.65341900 0.25000000 1
La La1 1 0.34658100 0.34658100 0.75000000 1
Al Al2 1 0.06024000 0.06024000 0.25000000 1
Al Al3 1 0.93976000 0.93976000 0.75000000 1
Al Al4 1 0.08173200 0.47534400 0.25000000 1
Al Al5 1 0.91826800 0.52465600 0.75000000 1
Al Al6 1 0.47534400 0.08173200 0.25000000 1
Al Al7 1 0.52465600 0.91826800 0.75000000 1
Ni Ni8 1 0.79949500 0.20050500 0.00000000 1
Ni Ni9 1 0.20050500 0.79949500 0.00000000 1
Ni Ni10 1 0.20050500 0.79949500 0.50000000 1
Ni Ni11 1 0.79949500 0.20050500 0.50000000 1
|
# generated using pymatgen
data_LaAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82523600
_cell_length_b 10.20218600
_cell_length_c 5.13388900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Ni2
_chemical_formula_sum 'La4 Al12 Ni8'
_cell_volume 409.86152909
_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 0.65341900 0.00000000 0.25000000 1.0
La La1 1 0.34658100 0.00000000 0.75000000 1.0
La La2 1 0.15341900 0.50000000 0.25000000 1.0
La La3 1 0.84658100 0.50000000 0.75000000 1.0
Al Al4 1 0.06024000 0.00000000 0.25000000 1.0
Al Al5 1 0.93976000 0.00000000 0.75000000 1.0
Al Al6 1 0.27853800 0.80319400 0.25000000 1.0
Al Al7 1 0.72146200 0.19680600 0.75000000 1.0
Al Al8 1 0.27853800 0.19680600 0.25000000 1.0
Al Al9 1 0.72146200 0.80319400 0.75000000 1.0
Al Al10 1 0.56024000 0.50000000 0.25000000 1.0
Al Al11 1 0.43976000 0.50000000 0.75000000 1.0
Al Al12 1 0.77853800 0.30319400 0.25000000 1.0
Al Al13 1 0.22146200 0.69680600 0.75000000 1.0
Al Al14 1 0.77853800 0.69680600 0.25000000 1.0
Al Al15 1 0.22146200 0.30319400 0.75000000 1.0
Ni Ni16 1 0.50000000 0.29949500 0.00000000 1.0
Ni Ni17 1 0.50000000 0.70050500 0.00000000 1.0
Ni Ni18 1 0.50000000 0.70050500 0.50000000 1.0
Ni Ni19 1 0.50000000 0.29949500 0.50000000 1.0
Ni Ni20 1 0.00000000 0.79949500 0.00000000 1.0
Ni Ni21 1 0.00000000 0.20050500 0.00000000 1.0
Ni Ni22 1 0.00000000 0.20050500 0.50000000 1.0
Ni Ni23 1 0.00000000 0.79949500 0.50000000 1.0
|
[
[
3.8504167499999995,
4.057150922660866,
3.1118981224254596
],
[
1.2834722499999998,
2.1519598051582913,
1.6505867799502894
],
[
3.85041675,
0.37403683024382606,
0.28689209051911535
],
[
1.2834722499999995,
5.835073897575332,
4.475592811856635
],
[
3.85041675,
2.9514635298044696,
-0.2666421609997417
],
[
1.2834722499999998,
3.257647198014688,
5.0291270633754905
],
[
3.85041675,
0.5074830380061154,
2.9197082004756147
],
[
1.2834722499999995,
5.7016276898130425,
1.842776701900135
],
[
5.133889,
1.2449577464813801,
4.8057010589286495
],
[
-3.039667029536549e-16,
4.964152981337778,
-0.043216156552900266
],
[
2.5669444999999995,
4.964152981337778,
-0.043216156552900044
],
[
2.5669445,
1.2449577464813801,
4.8057010589286495
]
] |
[
[
5.133889,
0,
3.143600365513903e-16
],
[
-3.801983789187612e-16,
6.209110727819158,
-1.6663353176242506
],
[
0,
0,
6.42882022
]
] |
[
57,
57,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.630392
| 0
| 0
| 63
| 63
|
[
"Al",
"La",
"Ni"
] |
mp-1226485
|
mp-1226485
|
CeThSi4
|
# generated using pymatgen
data_CeThSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67211142
_cell_length_b 7.67211142
_cell_length_c 7.67211142
_cell_angle_alpha 148.84436151
_cell_angle_beta 148.84436151
_cell_angle_gamma 44.64044851
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeThSi4
_chemical_formula_sum 'Ce1 Th1 Si4'
_cell_volume 120.50980264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.75000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.66725400 0.16725400 0.50000000 1
Si Si3 1 0.58407200 0.58407200 0.00000000 1
Si Si4 1 0.83274600 0.33274600 0.50000000 1
Si Si5 1 0.41592800 0.41592800 0.00000000 1
|
# generated using pymatgen
data_CeThSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12064400
_cell_length_b 4.12064400
_cell_length_c 14.19456800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeThSi4
_chemical_formula_sum 'Ce2 Th2 Si8'
_cell_volume 241.01960510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.25000000 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
Th Th3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.83274600 1.0
Si Si5 1 0.50000000 0.50000000 0.91592800 1.0
Si Si6 1 0.50000000 0.00000000 0.66725400 1.0
Si Si7 1 0.00000000 0.00000000 0.58407200 1.0
Si Si8 1 0.00000000 0.50000000 0.33274600 1.0
Si Si9 1 0.00000000 0.00000000 0.41592800 1.0
Si Si10 1 0.00000000 0.50000000 0.16725400 1.0
Si Si11 1 0.50000000 0.50000000 0.08407200 1.0
|
[
[
0.7609426484957651,
2.967953819248998,
2.729469397799697
],
[
0,
0,
0
],
[
2.5969188019607974,
0.6618695307795623,
1.6429275166271986
],
[
2.1381567734684888,
2.311331630821867,
-0.002632658495131643
],
[
3.20274794760525,
1.3167663487197687,
3.816011278901307
],
[
1.5226192498103002,
1.6459401281767958,
5.461571454059083
]
] |
[
[
3.9692787379266528,
0,
-1.1065863122534692
],
[
-0.30850271464786394,
3.957271758998664,
-1.1065863121825805
],
[
0,
0,
7.67211142
]
] |
[
58,
90,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.589913
| 0
| 0.002016
| 119
| 119
|
[
"Ce",
"Si",
"Th"
] |
mp-1095623
|
mp-1095623
|
AlHg3(OF3)2
|
# generated using pymatgen
data_AlHg3(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53478070
_cell_length_b 5.53478070
_cell_length_c 5.53478075
_cell_angle_alpha 84.12072003
_cell_angle_beta 84.12072003
_cell_angle_gamma 84.12071372
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlHg3(OF3)2
_chemical_formula_sum 'Al1 Hg3 O2 F6'
_cell_volume 167.04655643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.00000000 1
Hg Hg2 1 0.00000000 0.50000000 0.50000000 1
Hg Hg3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.62641100 0.62641100 0.62641100 1
O O5 1 0.37358900 0.37358900 0.37358900 1
F F6 1 0.13534800 0.78468700 0.78468700 1
F F7 1 0.78468700 0.13534800 0.78468700 1
F F8 1 0.78468700 0.78468700 0.13534800 1
F F9 1 0.86465200 0.21531300 0.21531300 1
F F10 1 0.21531300 0.86465200 0.21531300 1
F F11 1 0.21531300 0.21531300 0.86465200 1
|
# generated using pymatgen
data_AlHg3(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41564425
_cell_length_b 7.41564425
_cell_length_c 10.52277700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlHg3(OF3)2
_chemical_formula_sum 'Al3 Hg9 O6 F18'
_cell_volume 501.13965868
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.33333333 1.0
Al Al2 1 0.33333333 0.66666667 0.66666667 1.0
Hg Hg3 1 0.16666667 0.33333333 0.33333333 1.0
Hg Hg4 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg6 1 0.83333333 0.66666667 0.66666667 1.0
Hg Hg7 1 0.66666667 0.83333333 0.33333333 1.0
Hg Hg8 1 0.16666667 0.83333333 0.33333333 1.0
Hg Hg9 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg10 1 0.33333333 0.16666667 0.66666667 1.0
Hg Hg11 1 0.83333333 0.16666667 0.66666667 1.0
O O12 1 0.33333333 0.66666667 0.29307767 1.0
O O13 1 0.33333333 0.66666667 0.04025567 1.0
O O14 1 0.00000000 0.00000000 0.62641100 1.0
O O15 1 0.00000000 0.00000000 0.37358900 1.0
O O16 1 0.66666667 0.33333333 0.95974433 1.0
O O17 1 0.66666667 0.33333333 0.70692233 1.0
F F18 1 0.90044067 0.45022033 0.23490733 1.0
F F19 1 0.54977967 0.45022033 0.23490733 1.0
F F20 1 0.54977967 0.09955933 0.23490733 1.0
F F21 1 0.76622600 0.88311300 0.09842600 1.0
F F22 1 0.11688700 0.88311300 0.09842600 1.0
F F23 1 0.11688700 0.23377400 0.09842600 1.0
F F24 1 0.56710733 0.78355367 0.56824067 1.0
F F25 1 0.21644633 0.78355367 0.56824067 1.0
F F26 1 0.21644633 0.43289267 0.56824067 1.0
F F27 1 0.43289267 0.21644633 0.43175933 1.0
F F28 1 0.78355367 0.21644633 0.43175933 1.0
F F29 1 0.78355367 0.56710733 0.43175933 1.0
F F30 1 0.23377400 0.11688700 0.90157400 1.0
F F31 1 0.88311300 0.11688700 0.90157400 1.0
F F32 1 0.88311300 0.76622600 0.90157400 1.0
F F33 1 0.09955933 0.54977967 0.76509267 1.0
F F34 1 0.45022033 0.54977967 0.76509267 1.0
F F35 1 0.45022033 0.90044067 0.76509267 1.0
|
[
[
0,
0,
0
],
[
3.008614184598177,
2.740924942775594,
6.101723906238454
],
[
3.264394699380519,
5.481849885551189,
3.6178051093576804
],
[
0.2557805147823421,
2.7409249427755946,
3.050861953119227
],
[
2.2479703292196964,
2.047958816893183,
2.491340659203684
],
[
3.7692580399766573,
3.4338910686580064,
4.177326403273222
],
[
1.6277640192332767,
4.7398924672416065,
1.8039890133518113
],
[
4.870632016505863,
1.180313544407683,
1.8039890133518113
],
[
1.2955874918567742,
1.1803135444076824,
5.0297997086473405
],
[
4.389464349963076,
0.7419574183095825,
4.864678049125096
],
[
1.1465963526904905,
4.301536341143506,
4.864678049125096
],
[
4.721640877339579,
4.301536341143506,
1.6388673538295668
]
] |
[
[
5.505667339631669,
0,
0.5669431562384535
],
[
0.5115610295646842,
5.481849885551189,
0.5669431562384535
],
[
0,
0,
5.53478075
]
] |
[
13,
80,
80,
80,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.072555
| 0
| 0.021635
| 166
| 166
|
[
"Al",
"F",
"Hg",
"O"
] |
mp-626555
|
mp-626555
|
Mo(HO2)2
|
# generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76432700
_cell_length_b 6.42581882
_cell_length_c 7.70722819
_cell_angle_alpha 67.62006153
_cell_angle_beta 80.11105385
_cell_angle_gamma 75.39841542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(HO2)2
_chemical_formula_sum 'Mo2 H4 O8'
_cell_volume 166.22066291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26459200 0.15337500 0.79067900 1
Mo Mo1 1 0.74382500 0.86915500 0.20163000 1
H H2 1 0.53641100 0.77791900 0.65808500 1
H H3 1 0.93499500 0.46306000 0.11279000 1
H H4 1 0.26925700 0.66844700 0.82995400 1
H H5 1 0.51054600 0.21112100 0.31599200 1
O O6 1 0.32632200 0.24924500 0.54772000 1
O O7 1 0.69721800 0.75356100 0.44314000 1
O O8 1 0.25088600 0.92045200 0.11675400 1
O O9 1 0.77534200 0.06589000 0.86338400 1
O O10 1 0.13652300 0.40792200 0.83811400 1
O O11 1 0.88678100 0.58793500 0.16170000 1
O O12 1 0.41642500 0.78918300 0.77948700 1
O O13 1 0.61223400 0.18270200 0.19813800 1
|
# generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76432700
_cell_length_b 6.42581882
_cell_length_c 7.70722819
_cell_angle_alpha 67.62006153
_cell_angle_beta 80.11105385
_cell_angle_gamma 75.39841542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(HO2)2
_chemical_formula_sum 'Mo2 H4 O8'
_cell_volume 166.22066300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26459200 0.15337500 0.79067900 1.0
Mo Mo1 1 0.74382500 0.86915500 0.20163000 1.0
H H2 1 0.53641100 0.77791900 0.65808500 1.0
H H3 1 0.93499500 0.46306000 0.11279000 1.0
H H4 1 0.26925700 0.66844700 0.82995400 1.0
H H5 1 0.51054600 0.21112100 0.31599200 1.0
O O6 1 0.32632200 0.24924500 0.54772000 1.0
O O7 1 0.69721800 0.75356100 0.44314000 1.0
O O8 1 0.25088600 0.92045200 0.11675400 1.0
O O9 1 0.77534200 0.06589000 0.86338400 1.0
O O10 1 0.13652300 0.40792200 0.83811400 1.0
O O11 1 0.88678100 0.58793500 0.16170000 1.0
O O12 1 0.41642500 0.78918300 0.77948700 1.0
O O13 1 0.61223400 0.18270200 0.19813800 1.0
|
[
[
1.1679987379119285,
0.8919797199885932,
6.640246058747409
],
[
3.8168910228893047,
5.054726216962906,
4.161360173042298
],
[
2.9366064383933583,
4.52412695546084,
7.322054808063039
],
[
4.0312668909990785,
2.6930081769383403,
2.606682336921625
],
[
1.8125736050494559,
3.8874729772597565,
8.20614301203329
],
[
2.150419542412316,
1.227811901963891,
3.282011721224086
],
[
1.5136724757189142,
1.449528836567608,
5.042169326952821
],
[
3.50327872200455,
4.382468653785326,
5.709788963750661
],
[
2.05134833978338,
5.353053087028138,
3.314029017862108
],
[
2.9555205182195414,
0.3831950692749692,
7.316749147021813
],
[
1.0030653308475401,
2.3723432850020334,
7.5458210850347704
],
[
4.0045479159824415,
3.419241054092867,
3.2579936720562803
],
[
2.5053682924362035,
4.58963476029182,
8.207717547588313
],
[
2.4929093719564532,
1.0625361291041953,
2.369893325852426
]
] |
[
[
3.7083984266305428,
0,
0.6464819195407712
],
[
1.21783981361304,
5.815678695932148,
2.446608877921871
],
[
0,
0,
7.70722819
]
] |
[
42,
42,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.569666
| 2.507
| 0.07936
| 1
| 1
|
[
"H",
"Mo",
"O"
] |
mp-1019724
|
mp-1019724
|
LiEuO2
|
# generated using pymatgen
data_LiEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48349700
_cell_length_b 5.41251900
_cell_length_c 11.47968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuO2
_chemical_formula_sum 'Li4 Eu4 O8'
_cell_volume 216.44366735
_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 0.25000000 0.40377200 0.56557800 1
Li Li1 1 0.25000000 0.09622800 0.06557800 1
Li Li2 1 0.75000000 0.59622800 0.43442200 1
Li Li3 1 0.75000000 0.90377200 0.93442200 1
Eu Eu4 1 0.25000000 0.45763000 0.86050100 1
Eu Eu5 1 0.25000000 0.04237000 0.36050100 1
Eu Eu6 1 0.75000000 0.54237000 0.13949900 1
Eu Eu7 1 0.75000000 0.95763000 0.63949900 1
O O8 1 0.25000000 0.75376700 0.52519900 1
O O9 1 0.25000000 0.74623300 0.02519900 1
O O10 1 0.75000000 0.24623300 0.47480100 1
O O11 1 0.75000000 0.25376700 0.97480100 1
O O12 1 0.25000000 0.19977600 0.70234200 1
O O13 1 0.25000000 0.30022400 0.20234200 1
O O14 1 0.75000000 0.80022400 0.29765800 1
O O15 1 0.75000000 0.69977600 0.79765800 1
|
# generated using pymatgen
data_LiEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48349700
_cell_length_b 5.41251900
_cell_length_c 11.47968600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEuO2
_chemical_formula_sum 'Li4 Eu4 O8'
_cell_volume 216.44366735
_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 0.25000000 0.40377200 0.56557800 1.0
Li Li1 1 0.25000000 0.09622800 0.06557800 1.0
Li Li2 1 0.75000000 0.59622800 0.43442200 1.0
Li Li3 1 0.75000000 0.90377200 0.93442200 1.0
Eu Eu4 1 0.25000000 0.45763000 0.86050100 1.0
Eu Eu5 1 0.25000000 0.04237000 0.36050100 1.0
Eu Eu6 1 0.75000000 0.54237000 0.13949900 1.0
Eu Eu7 1 0.75000000 0.95763000 0.63949900 1.0
O O8 1 0.25000000 0.75376700 0.52519900 1.0
O O9 1 0.25000000 0.74623300 0.02519900 1.0
O O10 1 0.75000000 0.24623300 0.47480100 1.0
O O11 1 0.75000000 0.25376700 0.97480100 1.0
O O12 1 0.25000000 0.19977600 0.70234200 1.0
O O13 1 0.25000000 0.30022400 0.20234200 1.0
O O14 1 0.75000000 0.80022400 0.29765800 1.0
O O15 1 0.75000000 0.69977600 0.79765800 1.0
|
[
[
0.8708742499999998,
2.185423621668,
6.492657848508
],
[
0.87087425,
0.520835878332,
0.752814848508
],
[
2.61262275,
3.2270953783319998,
4.987028151492
],
[
2.6126227499999994,
4.891683121668,
10.726871151491999
],
[
0.8708742499999998,
2.4769310699699996,
9.878281282685998
],
[
0.87087425,
0.22932843002999997,
4.138438282686
],
[
2.61262275,
2.93558793003,
1.6014047173140005
],
[
2.6126227499999994,
5.18319056997,
7.341247717314
],
[
0.8708742499999997,
4.079778209073,
6.029119607514
],
[
0.8708742499999997,
4.0390002909269995,
0.28927660751400025
],
[
2.61262275,
1.332740790927,
5.4505663924859995
],
[
2.61262275,
1.373518709073,
11.190409392486
],
[
0.8708742499999998,
1.081291395744,
8.062665624612
],
[
0.8708742499999998,
1.6249681042559998,
2.322822624612
],
[
2.6126227499999994,
4.331227604256,
3.4170203753879997
],
[
2.6126227499999994,
3.7875508957439994,
9.156863375388
]
] |
[
[
3.483497,
0,
2.1330267254447035e-16
],
[
-3.3142120343371164e-16,
5.412519,
3.3142120343371164e-16
],
[
0,
0,
11.479686
]
] |
[
3,
3,
3,
3,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.743181
| 0
| 0.011412
| 62
| 62
|
[
"Eu",
"Li",
"O"
] |
mp-4308
|
mp-4308
|
PrAgAs2
|
# generated using pymatgen
data_PrAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07964600
_cell_length_b 4.12833400
_cell_length_c 21.40033900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgAs2
_chemical_formula_sum 'Pr4 Ag4 As8'
_cell_volume 360.42753309
_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 0.25000000 0.77501200 0.61598600 1
Pr Pr1 1 0.75000000 0.22498800 0.38401400 1
Pr Pr2 1 0.75000000 0.27501200 0.88401400 1
Pr Pr3 1 0.25000000 0.72498800 0.11598600 1
Ag Ag4 1 0.25000000 0.22416200 0.25009400 1
Ag Ag5 1 0.75000000 0.72416200 0.24990600 1
Ag Ag6 1 0.75000000 0.77583800 0.74990600 1
Ag Ag7 1 0.25000000 0.27583800 0.75009400 1
As As8 1 0.25000000 0.77585300 0.83848500 1
As As9 1 0.75000000 0.22414700 0.16151500 1
As As10 1 0.75000000 0.27585300 0.66151500 1
As As11 1 0.25000000 0.72414700 0.33848500 1
As As12 1 0.25000000 0.30019900 0.50185100 1
As As13 1 0.25000000 0.19980100 0.00185100 1
As As14 1 0.75000000 0.80019900 0.99814900 1
As As15 1 0.75000000 0.69980100 0.49814900 1
|
# generated using pymatgen
data_PrAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07964600
_cell_length_b 4.12833400
_cell_length_c 21.40033900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgAs2
_chemical_formula_sum 'Pr4 Ag4 As8'
_cell_volume 360.42753309
_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 0.25000000 0.77501200 0.61598600 1.0
Pr Pr1 1 0.75000000 0.22498800 0.38401400 1.0
Pr Pr2 1 0.75000000 0.27501200 0.88401400 1.0
Pr Pr3 1 0.25000000 0.72498800 0.11598600 1.0
Ag Ag4 1 0.25000000 0.22416200 0.25009400 1.0
Ag Ag5 1 0.75000000 0.72416200 0.24990600 1.0
Ag Ag6 1 0.75000000 0.77583800 0.74990600 1.0
Ag Ag7 1 0.25000000 0.27583800 0.75009400 1.0
As As8 1 0.25000000 0.77585300 0.83848500 1.0
As As9 1 0.75000000 0.22414700 0.16151500 1.0
As As10 1 0.75000000 0.27585300 0.66151500 1.0
As As11 1 0.25000000 0.72414700 0.33848500 1.0
As As12 1 0.25000000 0.30019900 0.50185100 1.0
As As13 1 0.25000000 0.19980100 0.00185100 1.0
As As14 1 0.75000000 0.80019900 0.99814900 1.0
As As15 1 0.75000000 0.69980100 0.49814900 1.0
|
[
[
1.0199114999999999,
3.199508390008,
13.182309219254
],
[
3.0597345000000002,
0.9288256099919999,
8.218029780746
],
[
3.0597345000000002,
1.1353413900079998,
18.918199280746
],
[
1.0199114999999999,
2.9929926099919997,
2.4821397192540005
],
[
1.0199115,
0.9254156061079999,
5.352096381866
],
[
3.0597345000000002,
2.9895826061079998,
5.348073118134
],
[
3.0597345000000002,
3.202918393892,
16.048242618133997
],
[
1.0199115,
1.138751393892,
16.052265881866
],
[
1.0199114999999999,
3.2029803189019996,
17.943863246415
],
[
3.0597345000000002,
0.925353681098,
3.456475753585
],
[
3.0597345000000002,
1.138813318902,
14.156645253585
],
[
1.0199114999999999,
2.989520681098,
7.2436937464149995
],
[
1.0199115,
1.2393217384659998,
10.739781527489
],
[
1.0199115,
0.824845261534,
0.03961202748900011
],
[
3.0597345000000002,
3.3034887384659997,
21.360726972511
],
[
3.0597345000000002,
2.889012261534,
10.660557472511
]
] |
[
[
4.079646,
0,
2.498062707777152e-16
],
[
-2.5278755094555946e-16,
4.128334,
2.5278755094555946e-16
],
[
0,
0,
21.400339
]
] |
[
59,
59,
59,
59,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.772919
| 0
| 0
| 62
| 62
|
[
"Ag",
"As",
"Pr"
] |
mp-676443
|
mp-676443
|
La5YbS8
|
# generated using pymatgen
data_La5YbS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52613495
_cell_length_b 7.52613495
_cell_length_c 7.52613495
_cell_angle_alpha 109.51084296
_cell_angle_beta 109.51084296
_cell_angle_gamma 109.39200502
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5YbS8
_chemical_formula_sum 'La5 Yb1 S8'
_cell_volume 328.16592964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87707800 0.50112200 0.12267500 1
La La1 1 0.75000000 0.25000000 0.50000000 1
La La2 1 0.37844700 0.75440300 0.87732500 1
La La3 1 0.49887800 0.62155300 0.37595500 1
La La4 1 0.24559700 0.12292200 0.62404500 1
Yb Yb5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.12100500 0.36987500 0.39406400 1
S S7 1 0.97581100 0.72694100 0.60593600 1
S S8 1 0.77475600 0.87450400 0.25027500 1
S S9 1 0.47551900 0.22524400 0.09974800 1
S S10 1 0.63012500 0.02418900 0.75113000 1
S S11 1 0.62422900 0.52448100 0.74972500 1
S S12 1 0.12549600 0.37577100 0.90025200 1
S S13 1 0.27305900 0.87899500 0.24887000 1
|
# generated using pymatgen
data_La5YbS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68618200
_cell_length_b 8.68618200
_cell_length_c 8.69892600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5YbS8
_chemical_formula_sum 'La10 Yb2 S16'
_cell_volume 656.33185971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12664050 0.24931550 0.37223750 1.0
La La1 1 0.50000000 0.00000000 0.25000000 1.0
La La2 1 0.37335950 0.25068450 0.87223750 1.0
La La3 1 0.75068450 0.12664050 0.62776250 1.0
La La4 1 0.74931550 0.37335950 0.12776250 1.0
La La5 1 0.62664050 0.74931550 0.87223750 1.0
La La6 1 0.00000000 0.50000000 0.75000000 1.0
La La7 1 0.87335950 0.75068450 0.37223750 1.0
La La8 1 0.25068450 0.62664050 0.12776250 1.0
La La9 1 0.24931550 0.87335950 0.62776250 1.0
Yb Yb10 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.67853300 0.07259700 0.95159200 1.0
S S13 1 0.82146700 0.42740300 0.45159200 1.0
S S14 1 0.82498850 0.07526350 0.30050750 1.0
S S15 1 0.07526350 0.17501150 0.69949250 1.0
S S16 1 0.92740300 0.67853300 0.04840800 1.0
S S17 1 0.67501150 0.42473650 0.80050750 1.0
S S18 1 0.42473650 0.32498850 0.19949250 1.0
S S19 1 0.57259700 0.82146700 0.54840800 1.0
S S20 1 0.17853300 0.57259700 0.45159200 1.0
S S21 1 0.32146700 0.92740300 0.95159200 1.0
S S22 1 0.32498850 0.57526350 0.80050750 1.0
S S23 1 0.57526350 0.67501150 0.19949250 1.0
S S24 1 0.42740300 0.17853300 0.54840800 1.0
S S25 1 0.17501150 0.92473650 0.30050750 1.0
S S26 1 0.92473650 0.82498850 0.69949250 1.0
S S27 1 0.07259700 0.32146700 0.04840800 1.0
|
[
[
4.879404446202404,
2.326146786106983,
2.5267780604199155
],
[
0.8828463105160825,
4.6099191949737675,
-1.2494494592482046
],
[
-2.2452911713545918,
5.391011610252271,
1.2714244423894554
],
[
3.5545476906725395,
1.5095825792628905,
-1.257200244461904
],
[
0.8949102007311021,
3.0663768776412383,
2.4862337735963393
],
[
0,
0,
0
],
[
0.8322306203881576,
5.9978798127553965,
1.5095113681090162
],
[
2.3656465303014684,
0.743764362917068,
1.4908235314463176
],
[
3.1011503210507243,
3.836860332212374,
0.5029073450776055
],
[
5.9405769126596235,
0.7713685590565708,
0.25161179224345226
],
[
0.7955203527523372,
1.6783732339471238,
5.30752403505352
],
[
-0.9766336388867964,
4.762083407761462,
4.016502438748118
],
[
-0.9815224285720957,
2.922805554232975,
0.2562144558746311
],
[
3.090173662809491,
3.873100443643794,
-3.2806229026650477
]
] |
[
[
7.093971507312853,
0,
-2.5136180150914704
],
[
-3.552185924187125,
6.14655892663169,
-2.4988989189366264
],
[
0,
0,
7.526134949999999
]
] |
[
57,
57,
57,
57,
57,
70,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.466098
| 0
| 0.017466
| 82
| 82
|
[
"La",
"S",
"Yb"
] |
mp-973374
|
mp-973374
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29394758
_cell_length_b 8.29394758
_cell_length_c 5.06611400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.19319974
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.45852853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61092400 0.38907600 0.25000000 1
Li Li1 1 0.38907600 0.61092400 0.75000000 1
Mg Mg2 1 0.27766600 0.72233400 0.25000000 1
Mg Mg3 1 0.94475800 0.05524200 0.25000000 1
Mg Mg4 1 0.72233400 0.27766600 0.75000000 1
Mg Mg5 1 0.05524200 0.94475800 0.75000000 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13766200
_cell_length_b 16.28844201
_cell_length_c 5.06611400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 258.91705731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.88907600 0.25000000 1.0
Li Li1 1 0.00000000 0.61092400 0.75000000 1.0
Li Li2 1 0.00000000 0.38907600 0.25000000 1.0
Li Li3 1 0.50000000 0.11092400 0.75000000 1.0
Mg Mg4 1 0.00000000 0.72233400 0.25000000 1.0
Mg Mg5 1 0.50000000 0.55524200 0.25000000 1.0
Mg Mg6 1 0.50000000 0.77766600 0.75000000 1.0
Mg Mg7 1 0.00000000 0.94475800 0.75000000 1.0
Mg Mg8 1 0.50000000 0.22233400 0.25000000 1.0
Mg Mg9 1 0.00000000 0.05524200 0.25000000 1.0
Mg Mg10 1 0.00000000 0.27766600 0.75000000 1.0
Mg Mg11 1 0.50000000 0.44475800 0.75000000 1.0
|
[
[
1.8822686501425308,
1.2665285,
1.4774120287460326
],
[
1.1987506749167742,
3.7995855,
6.223035125698893
],
[
0.8554943119119172,
1.2665285,
4.441099608334384
],
[
2.910817655504378,
1.2665285,
6.816884800524719
],
[
2.2255250131473883,
3.7995855,
3.2593475461105417
],
[
0.17020166955492622,
3.7995855,
0.8835623539202061
]
] |
[
[
3.081019325059304,
0,
-0.593500425555074
],
[
8.146932669243902e-16,
5.066114,
3.102100147107797e-16
],
[
0,
0,
8.29394758
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.057363
| 0
| 0
| 63
| 63
|
[
"Li",
"Mg"
] |
mp-755077
|
mp-755077
|
VO2F
|
# generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07810100
_cell_length_b 5.10839971
_cell_length_c 9.00808548
_cell_angle_alpha 76.52114279
_cell_angle_beta 76.00818805
_cell_angle_gamma 62.18939160
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2F
_chemical_formula_sum 'V4 O8 F4'
_cell_volume 198.57562464
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.20690300 0.31489200 0.25034700 1
V V2 1 0.50000000 0.50000000 0.50000000 1
V V3 1 0.79309700 0.68510800 0.74965300 1
O O4 1 0.20130300 0.62544900 0.12395800 1
O O5 1 0.12628700 0.53674100 0.62679100 1
O O6 1 0.05985500 0.18308100 0.12589000 1
O O7 1 0.54578100 0.70275500 0.62344600 1
O O8 1 0.45421900 0.29724500 0.37655400 1
O O9 1 0.94014500 0.81691900 0.87411000 1
O O10 1 0.87371300 0.46325900 0.37320900 1
O O11 1 0.79869700 0.37455100 0.87604200 1
F F12 1 0.29101400 0.86358600 0.37659800 1
F F13 1 0.37239600 0.96313000 0.87465400 1
F F14 1 0.62760400 0.03687000 0.12534600 1
F F15 1 0.70898600 0.13641400 0.62340200 1
|
# generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07810100
_cell_length_b 5.10839971
_cell_length_c 9.00808548
_cell_angle_alpha 76.52114279
_cell_angle_beta 76.00818805
_cell_angle_gamma 62.18939160
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2F
_chemical_formula_sum 'V4 O8 F4'
_cell_volume 198.57562467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.20690300 0.31489200 0.25034700 1.0
V V2 1 0.50000000 0.50000000 0.50000000 1.0
V V3 1 0.79309700 0.68510800 0.74965300 1.0
O O4 1 0.20130300 0.62544900 0.12395800 1.0
O O5 1 0.12628700 0.53674100 0.62679100 1.0
O O6 1 0.05985500 0.18308100 0.12589000 1.0
O O7 1 0.54578100 0.70275500 0.62344600 1.0
O O8 1 0.45421900 0.29724500 0.37655400 1.0
O O9 1 0.94014500 0.81691900 0.87411000 1.0
O O10 1 0.87371300 0.46325900 0.37320900 1.0
O O11 1 0.79869700 0.37455100 0.87604200 1.0
F F12 1 0.29101400 0.86358600 0.37659800 1.0
F F13 1 0.37239600 0.96313000 0.87465400 1.0
F F14 1 0.62760400 0.03687000 0.12534600 1.0
F F15 1 0.70898600 0.13641400 0.62340200 1.0
|
[
[
0,
0,
0
],
[
1.699512558737339,
1.4087506953184492,
2.8841242534068243
],
[
3.5434710309453,
2.2368791447836864,
5.713292157704328
],
[
5.387429503153261,
3.065007594248924,
8.542460062001831
],
[
2.3425688906043334,
2.798107648451624,
2.108505623248648
],
[
1.7813668770890352,
2.4012494981006816,
6.4403391076731795
],
[
0.6902963083053766,
0.8190601414122841,
1.4255122254018688
],
[
4.206904753870847,
3.143956006784919,
7.122934385339445
],
[
2.880037308019752,
1.3298022827824536,
4.30364993006921
],
[
6.396645753585223,
3.6546981481550884,
10.001072090006787
],
[
5.305575184801564,
2.0725087914666913,
4.986245207735476
],
[
4.7443731712862665,
1.6756506411157492,
9.318078692160007
],
[
3.298872513748496,
3.863475026254329,
4.778005003678992
],
[
3.914842996052657,
4.308810821431024,
9.482983776144378
],
[
3.172099065837943,
0.16494746813634903,
1.9436005392642781
],
[
3.788069548142103,
0.6102832633130436,
6.648579311729664
]
] |
[
[
4.927435211137392,
0,
1.227799660467623
],
[
2.1595068507532074,
4.473758289567373,
1.1906991749410327
],
[
0,
0,
9.00808548
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.407623
| 1.1082
| 0.058505
| 2
| 2
|
[
"F",
"O",
"V"
] |
mp-1225048
|
mp-1225048
|
Er2Al3Cu
|
# generated using pymatgen
data_Er2Al3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37642423
_cell_length_b 5.37642423
_cell_length_c 5.37642421
_cell_angle_alpha 61.38829344
_cell_angle_beta 61.38829344
_cell_angle_gamma 61.38829273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Cu
_chemical_formula_sum 'Er2 Al3 Cu1'
_cell_volume 113.31917730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62376600 0.62376600 0.62376600 1
Er Er1 1 0.37623400 0.37623400 0.37623400 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2Al3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48884602
_cell_length_b 5.48884602
_cell_length_c 13.02962566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Cu
_chemical_formula_sum 'Er6 Al9 Cu3'
_cell_volume 339.95752998
_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
Er Er0 1 0.33333333 0.66666667 0.29043267 1.0
Er Er1 1 0.33333333 0.66666667 0.04290067 1.0
Er Er2 1 0.00000000 0.00000000 0.62376600 1.0
Er Er3 1 0.00000000 0.00000000 0.37623400 1.0
Er Er4 1 0.66666667 0.33333333 0.95709933 1.0
Er Er5 1 0.66666667 0.33333333 0.70956733 1.0
Al Al6 1 0.83333333 0.16666667 0.16666667 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.16666667 0.33333333 0.83333333 1.0
Al Al9 1 0.50000000 0.50000000 0.50000000 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.83333333 0.66666667 0.16666667 1.0
Al Al12 1 0.16666667 0.83333333 0.83333333 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu16 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.3507934845555383,
1.6801060288791043,
3.960108921784015
],
[
3.8974283256889866,
2.785481953278554,
6.5655451174150325
],
[
2.3599415004641946,
9.377754306213218e-17,
1.287307457299762
],
[
0.7641694046580682,
2.2327939910788293,
1.2873074572997618
],
[
0,
0,
2.688212105
],
[
0,
0,
0
]
] |
[
[
4.719883000928389,
0,
2.5746149145995236
],
[
1.5283388093161363,
4.4655879821576585,
2.5746149145995236
],
[
0,
0,
5.37642421
]
] |
[
68,
68,
13,
13,
13,
29
] |
[
1,
1,
1
] | -0.461162
| 0
| 0.023892
| 166
| 166
|
[
"Al",
"Cu",
"Er"
] |
mp-1183581
|
mp-1183581
|
CaTmHg2
|
# generated using pymatgen
data_CaTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25786359
_cell_length_b 5.25786359
_cell_length_c 5.25786359
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTmHg2
_chemical_formula_sum 'Ca1 Tm1 Hg2'
_cell_volume 102.78102543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43574200
_cell_length_b 7.43574200
_cell_length_c 7.43574200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTmHg2
_chemical_formula_sum 'Ca4 Tm4 Hg8'
_cell_volume 411.12410139
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.035628959048833,
2.1465138221096898,
5.257863590000001
],
[
1.5178144795244146,
1.0732569110548453,
2.6289317949999997
],
[
4.553443438573249,
3.219770733164535,
7.886795385000001
]
] |
[
[
4.553443438573249,
0,
2.628931795
],
[
1.5178144795244164,
4.2930276442193795,
2.6289317950000006
],
[
0,
0,
5.25786359
]
] |
[
20,
69,
80,
80
] |
[
1,
1,
1
] | -0.515123
| 0
| 0.001904
| 225
| 225
|
[
"Ca",
"Hg",
"Tm"
] |
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