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-561827
|
mp-561827
|
Cs3TlF6
|
# generated using pymatgen
data_Cs3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19683251
_cell_length_b 7.19683251
_cell_length_c 7.19683251
_cell_angle_alpha 120.89329602
_cell_angle_beta 120.89329602
_cell_angle_gamma 88.45960655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TlF6
_chemical_formula_sum 'Cs3 Tl1 F6'
_cell_volume 259.91720934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Cs Cs2 1 0.75000000 0.25000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.69406600 0.00000000 0.69406600 1
F F5 1 0.77703800 0.77703800 0.00000000 1
F F6 1 0.00000000 0.69406600 0.69406600 1
F F7 1 0.22296200 0.22296200 0.00000000 1
F F8 1 0.30593400 0.00000000 0.30593400 1
F F9 1 0.00000000 0.30593400 0.30593400 1
|
# generated using pymatgen
data_Cs3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09944200
_cell_length_b 7.09944200
_cell_length_c 10.31375001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3TlF6
_chemical_formula_sum 'Cs6 Tl2 F12'
_cell_volume 519.83441959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs3 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs4 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.69406600 0.00000000 0.00000000 1.0
F F9 1 0.50000000 0.50000000 0.72296200 1.0
F F10 1 0.00000000 0.69406600 0.00000000 1.0
F F11 1 0.00000000 0.00000000 0.77703800 1.0
F F12 1 0.30593400 0.00000000 0.00000000 1.0
F F13 1 0.00000000 0.30593400 0.00000000 1.0
F F14 1 0.19406600 0.50000000 0.50000000 1.0
F F15 1 0.00000000 0.00000000 0.22296200 1.0
F F16 1 0.50000000 0.19406600 0.50000000 1.0
F F17 1 0.50000000 0.50000000 0.27703800 1.0
F F18 1 0.80593400 0.50000000 0.50000000 1.0
F F19 1 0.50000000 0.80593400 0.50000000 1.0
|
[
[
2.095158630302425,
2.9239618442918305,
-3.501684712869113
],
[
0.05484704119916339,
4.385942766437745,
0.09673154185144686
],
[
4.135470219405686,
1.461980922145915,
0.09673154241032704
],
[
0,
0,
0
],
[
2.3009356288004725,
5.847923688583661,
1.2647474950376925
],
[
3.256035743545871,
4.5440589271296705,
-1.4542920020260202
],
[
5.568360697510456,
1.7890786857431547,
-4.572969123428113
],
[
0.9342815170589783,
1.3038647614539902,
1.6477550862877937
],
[
-0.0960829160997223,
5.847923688583661,
2.6238633857960867
],
[
4.797738371603342,
4.058845002840508,
1.2647474953796536
]
] |
[
[
6.175781808508948,
0,
-3.501684712310232
],
[
-1.9854645479040989,
5.847923688583661,
-3.5016847134279945
],
[
0,
0,
7.19683251
]
] |
[
55,
55,
55,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.644986
| 3.4382
| 0
| 139
| 139
|
[
"Cs",
"Tl",
"F"
] |
mp-8601
|
mp-8601
|
Te4Mo3
|
# generated using pymatgen
data_Te4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18115738
_cell_length_b 7.18115738
_cell_length_c 7.18115712
_cell_angle_alpha 92.11952458
_cell_angle_beta 92.11952458
_cell_angle_gamma 92.11953135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3
_chemical_formula_sum 'Te8 Mo6'
_cell_volume 369.54587389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.71445700 0.71445700 0.71445700 1
Te Te1 1 0.28554300 0.28554300 0.28554300 1
Te Te2 1 0.75856900 0.11797000 0.38190500 1
Te Te3 1 0.38190500 0.75856900 0.11797000 1
Te Te4 1 0.11797000 0.38190500 0.75856900 1
Te Te5 1 0.24143100 0.88203000 0.61809500 1
Te Te6 1 0.61809500 0.24143100 0.88203000 1
Te Te7 1 0.88203000 0.61809500 0.24143100 1
Mo Mo8 1 0.91904900 0.04676100 0.74616800 1
Mo Mo9 1 0.74616800 0.91904900 0.04676100 1
Mo Mo10 1 0.04676100 0.74616800 0.91904900 1
Mo Mo11 1 0.08095100 0.95323900 0.25383200 1
Mo Mo12 1 0.25383200 0.08095100 0.95323900 1
Mo Mo13 1 0.95323900 0.25383200 0.08095100 1
|
# generated using pymatgen
data_Te4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34178561
_cell_length_b 10.34178561
_cell_length_c 11.96927734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3
_chemical_formula_sum 'Te24 Mo18'
_cell_volume 1108.63764742
_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
Te Te0 1 0.00000000 0.00000000 0.71445700 1.0
Te Te1 1 0.00000000 0.00000000 0.28554300 1.0
Te Te2 1 0.33908767 0.03757633 0.41948133 1.0
Te Te3 1 0.96242367 0.30151133 0.41948133 1.0
Te Te4 1 0.69848867 0.66091233 0.41948133 1.0
Te Te5 1 0.66091233 0.96242367 0.58051867 1.0
Te Te6 1 0.03757633 0.69848867 0.58051867 1.0
Te Te7 1 0.30151133 0.33908767 0.58051867 1.0
Te Te8 1 0.66666667 0.33333333 0.04779033 1.0
Te Te9 1 0.66666667 0.33333333 0.61887633 1.0
Te Te10 1 0.00575433 0.37090967 0.75281467 1.0
Te Te11 1 0.62909033 0.63484467 0.75281467 1.0
Te Te12 1 0.36515533 0.99424567 0.75281467 1.0
Te Te13 1 0.32757900 0.29575700 0.91385200 1.0
Te Te14 1 0.70424300 0.03182200 0.91385200 1.0
Te Te15 1 0.96817800 0.67242100 0.91385200 1.0
Te Te16 1 0.33333333 0.66666667 0.38112367 1.0
Te Te17 1 0.33333333 0.66666667 0.95220967 1.0
Te Te18 1 0.67242100 0.70424300 0.08614800 1.0
Te Te19 1 0.29575700 0.96817800 0.08614800 1.0
Te Te20 1 0.03182200 0.32757900 0.08614800 1.0
Te Te21 1 0.99424567 0.62909033 0.24718533 1.0
Te Te22 1 0.37090967 0.36515533 0.24718533 1.0
Te Te23 1 0.63484467 0.00575433 0.24718533 1.0
Mo Mo24 1 0.34838967 0.82449133 0.57065933 1.0
Mo Mo25 1 0.17550867 0.52389833 0.57065933 1.0
Mo Mo26 1 0.47610167 0.65161033 0.57065933 1.0
Mo Mo27 1 0.65161033 0.17550867 0.42934067 1.0
Mo Mo28 1 0.82449133 0.47610167 0.42934067 1.0
Mo Mo29 1 0.52389833 0.34838967 0.42934067 1.0
Mo Mo30 1 0.01505633 0.15782467 0.90399267 1.0
Mo Mo31 1 0.84217533 0.85723167 0.90399267 1.0
Mo Mo32 1 0.14276833 0.98494367 0.90399267 1.0
Mo Mo33 1 0.31827700 0.50884200 0.76267400 1.0
Mo Mo34 1 0.49115800 0.80943500 0.76267400 1.0
Mo Mo35 1 0.19056500 0.68172300 0.76267400 1.0
Mo Mo36 1 0.68172300 0.49115800 0.23732600 1.0
Mo Mo37 1 0.50884200 0.19056500 0.23732600 1.0
Mo Mo38 1 0.80943500 0.31827700 0.23732600 1.0
Mo Mo39 1 0.98494367 0.84217533 0.09600733 1.0
Mo Mo40 1 0.15782467 0.14276833 0.09600733 1.0
Mo Mo41 1 0.85723167 0.01505633 0.09600733 1.0
|
[
[
1.9704302059319339,
2.0476146399328923,
1.8988545935236874
],
[
4.930212450102125,
5.123335584491773,
4.7511231454637395
],
[
6.263124032062623,
1.7312896836330711,
4.140257650800517
],
[
1.5622198085157237,
4.432328478965764,
6.105714770231493
],
[
4.192511780893705,
6.324993226449288,
1.3353362101679758
],
[
0.6375186239714364,
5.439660540791595,
2.50972008818691
],
[
5.338422847518336,
2.7386217454589015,
0.5442629687559329
],
[
2.708130875140355,
0.8459569979753772,
5.31464152881945
],
[
6.818365783282842,
0.5804955916174003,
1.5481372720591426
],
[
0.5109676216325212,
1.8202166373661615,
6.756444118554914
],
[
1.558846150194938,
6.835629420980344,
0.26073623671200563
],
[
0.08227687275121666,
6.590454632807265,
5.101840466928283
],
[
6.389675034401538,
5.350733587058504,
-0.10646637956748736
],
[
5.341796505839121,
0.3353208034443222,
6.3892415022754205
]
] |
[
[
7.176244382169913,
0,
-0.265589690506287
],
[
-0.2756017261358546,
7.170950224424666,
-0.265589690506287
],
[
0,
0,
7.18115712
]
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.494094
| 0.0139
| 0
| 148
| 148
|
[
"Te",
"Mo"
] |
mp-866025
|
mp-866025
|
CsCr5Te8
|
# generated using pymatgen
data_CsCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47315032
_cell_length_b 10.47315032
_cell_length_c 9.68912211
_cell_angle_alpha 76.20252937
_cell_angle_beta 76.20252937
_cell_angle_gamma 22.25826753
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCr5Te8
_chemical_formula_sum 'Cs1 Cr5 Te8'
_cell_volume 390.48579257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.65973900 0.65973900 0.01157800 1
Cr Cr2 1 0.34026100 0.34026100 0.98842200 1
Cr Cr3 1 0.70385800 0.70385800 0.66912800 1
Cr Cr4 1 0.29614200 0.29614200 0.33087200 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
Te Te6 1 0.76062200 0.76062200 0.15813300 1
Te Te7 1 0.23937800 0.23937800 0.84186700 1
Te Te8 1 0.42741700 0.42741700 0.15950100 1
Te Te9 1 0.57258300 0.57258300 0.84049900 1
Te Te10 1 0.90943700 0.90943700 0.83502700 1
Te Te11 1 0.09056300 0.09056300 0.16497300 1
Te Te12 1 0.82805800 0.82805800 0.49174200 1
Te Te13 1 0.17194200 0.17194200 0.50825800 1
|
# generated using pymatgen
data_CsCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.55239799
_cell_length_b 4.04307400
_cell_length_c 9.68912211
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.06729992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCr5Te8
_chemical_formula_sum 'Cs2 Cr10 Te16'
_cell_volume 780.97158473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.84026100 0.50000000 0.01157800 1.0
Cr Cr3 1 0.65973900 0.00000000 0.98842200 1.0
Cr Cr4 1 0.79614200 0.50000000 0.66912800 1.0
Cr Cr5 1 0.70385800 0.00000000 0.33087200 1.0
Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.34026100 0.00000000 0.01157800 1.0
Cr Cr8 1 0.15973900 0.50000000 0.98842200 1.0
Cr Cr9 1 0.29614200 0.00000000 0.66912800 1.0
Cr Cr10 1 0.20385800 0.50000000 0.33087200 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
Te Te12 1 0.73937800 0.50000000 0.15813300 1.0
Te Te13 1 0.76062200 0.00000000 0.84186700 1.0
Te Te14 1 0.57258300 0.00000000 0.15950100 1.0
Te Te15 1 0.92741700 0.50000000 0.84049900 1.0
Te Te16 1 0.59056300 0.50000000 0.83502700 1.0
Te Te17 1 0.90943700 0.00000000 0.16497300 1.0
Te Te18 1 0.67194200 0.50000000 0.49174200 1.0
Te Te19 1 0.82805800 0.00000000 0.50825800 1.0
Te Te20 1 0.23937800 0.00000000 0.15813300 1.0
Te Te21 1 0.26062200 0.50000000 0.84186700 1.0
Te Te22 1 0.07258300 0.50000000 0.15950100 1.0
Te Te23 1 0.42741700 0.00000000 0.84049900 1.0
Te Te24 1 0.09056300 0.00000000 0.83502700 1.0
Te Te25 1 0.40943700 0.50000000 0.16497300 1.0
Te Te26 1 0.17194200 0.00000000 0.49174200 1.0
Te Te27 1 0.32805800 0.50000000 0.50825800 1.0
|
[
[
1.7562341360740314,
4.699277001254541,
-1.5455811140778581
],
[
1.3445668044496621,
0.10881645824104952,
6.8349162290761605
],
[
2.1679014676984005,
9.289737544268034,
0.5470718627681243
],
[
0.8706395370736109,
6.288835642590898,
4.425773626067948
],
[
2.641828735074452,
3.1097183599181855,
2.9562144657763345
],
[
0,
0,
0
],
[
0.877739517336672,
1.4862215400787684,
4.46186537708063
],
[
2.6347287548113907,
7.912332462430314,
2.9201227147636506
],
[
2.198956072933599,
1.4990787619542012,
0.7049335804657348
],
[
1.313512199214464,
7.8994752405548825,
6.6770545113785476
],
[
-0.02031452181064841,
7.848046353053152,
-0.1032660142657256
],
[
3.532782793958711,
1.5505076494559311,
7.485254106110008
],
[
0.4585679652685521,
4.621663742301822,
2.331065751122225
],
[
3.0539003068795103,
4.776890260207262,
5.050922340722059
]
] |
[
[
3.9670425510133844,
0,
-0.780397820128493
],
[
-0.4545742788653216,
9.398554002509083,
-2.3107644080272234
],
[
0,
0,
10.47315032
]
] |
[
55,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.569483
| 0
| 0
| 12
| 12
|
[
"Cr",
"Cs",
"Te"
] |
mp-552016
|
mp-552016
|
YbBi2BrO4
|
# generated using pymatgen
data_YbBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91922900
_cell_length_b 3.91922900
_cell_length_c 9.34643500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBi2BrO4
_chemical_formula_sum 'Yb1 Bi2 Br1 O4'
_cell_volume 143.56456851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.73823600 1
Bi Bi2 1 0.50000000 0.50000000 0.26176400 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.15036300 1
O O5 1 0.50000000 0.00000000 0.84963700 1
O O6 1 0.50000000 0.00000000 0.15036300 1
O O7 1 0.00000000 0.50000000 0.84963700 1
|
# generated using pymatgen
data_YbBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91922900
_cell_length_b 3.91922900
_cell_length_c 9.34643500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBi2BrO4
_chemical_formula_sum 'Yb1 Bi2 Br1 O4'
_cell_volume 143.56456851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.73823600 1.0
Bi Bi2 1 0.50000000 0.50000000 0.26176400 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.15036300 1.0
O O5 1 0.50000000 0.00000000 0.84963700 1.0
O O6 1 0.50000000 0.00000000 0.15036300 1.0
O O7 1 0.00000000 0.50000000 0.84963700 1.0
|
[
[
0,
0,
0
],
[
1.9596144999999998,
1.9596145,
6.89987478866
],
[
1.9596144999999998,
1.9596145,
2.44656021134
],
[
0,
0,
4.6732175
],
[
-1.1999178124938706e-16,
1.9596145,
1.405358005905
],
[
1.9596145,
0,
7.941076994095
],
[
1.9596145,
0,
1.405358005905
],
[
-1.1999178124938706e-16,
1.9596145,
7.941076994095
]
] |
[
[
3.919229,
0,
2.399835624987741e-16
],
[
-2.399835624987741e-16,
3.919229,
2.399835624987741e-16
],
[
0,
0,
9.346435
]
] |
[
70,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.046669
| 0
| 0.021477
| 123
| 123
|
[
"Yb",
"Bi",
"Br",
"O"
] |
mp-776331
|
mp-776331
|
Zr5N5O2
|
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52583513
_cell_length_b 5.52583513
_cell_length_c 9.25826218
_cell_angle_alpha 75.04193980
_cell_angle_beta 75.04193980
_cell_angle_gamma 32.74625665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5N5O2
_chemical_formula_sum 'Zr5 N5 O2'
_cell_volume 147.28032574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12100400 0.12100400 0.07110300 1
Zr Zr1 1 0.70652400 0.70652400 0.69028000 1
Zr Zr2 1 0.30117000 0.30117000 0.30734800 1
Zr Zr3 1 0.89594600 0.89594600 0.91805400 1
Zr Zr4 1 0.00420600 0.00420600 0.49537700 1
N N5 1 0.51303200 0.51303200 0.98824700 1
N N6 1 0.66043700 0.66043700 0.44212000 1
N N7 1 0.74490000 0.74490000 0.14301500 1
N N8 1 0.27189500 0.27189500 0.84799500 1
N N9 1 0.34733600 0.34733600 0.55101400 1
O O10 1 0.05134700 0.05134700 0.70717900 1
O O11 1 0.96012300 0.96012300 0.28181500 1
|
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60348400
_cell_length_b 3.11537200
_cell_length_c 9.25826218
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.60606426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5N5O2
_chemical_formula_sum 'Zr10 N10 O4'
_cell_volume 294.56065124
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62100400 0.50000000 0.92889700 1.0
Zr Zr1 1 0.70652400 0.00000000 0.30972000 1.0
Zr Zr2 1 0.80117000 0.50000000 0.69265200 1.0
Zr Zr3 1 0.89594600 0.00000000 0.08194600 1.0
Zr Zr4 1 0.50420600 0.50000000 0.50462300 1.0
Zr Zr5 1 0.12100400 0.00000000 0.92889700 1.0
Zr Zr6 1 0.20652400 0.50000000 0.30972000 1.0
Zr Zr7 1 0.30117000 0.00000000 0.69265200 1.0
Zr Zr8 1 0.39594600 0.50000000 0.08194600 1.0
Zr Zr9 1 0.00420600 0.00000000 0.50462300 1.0
N N10 1 0.51303200 0.00000000 0.01175300 1.0
N N11 1 0.66043700 0.00000000 0.55788000 1.0
N N12 1 0.74490000 0.00000000 0.85698500 1.0
N N13 1 0.77189500 0.50000000 0.15200500 1.0
N N14 1 0.84733600 0.50000000 0.44898600 1.0
N N15 1 0.01303200 0.50000000 0.01175300 1.0
N N16 1 0.16043700 0.50000000 0.55788000 1.0
N N17 1 0.24490000 0.50000000 0.85698500 1.0
N N18 1 0.27189500 0.00000000 0.15200500 1.0
N N19 1 0.34733600 0.00000000 0.44898600 1.0
O O20 1 0.55134700 0.50000000 0.29282100 1.0
O O21 1 0.96012300 0.00000000 0.71818500 1.0
O O22 1 0.05134700 0.00000000 0.29282100 1.0
O O23 1 0.46012300 0.50000000 0.71818500 1.0
|
[
[
1.557685999505173,
3.8705258327073055,
-0.4228216238335275
],
[
-3.940369740829525e-17,
2.9971462476638506,
5.553632988363252
],
[
1.5576859995051737,
2.0305666849180293,
2.278332280658018
],
[
1.4952024409299383e-17,
1.062659487162202,
8.20276352279604
],
[
1.557685999505173,
5.063334401158023,
3.1720440738735736
],
[
-1.4254890839488117e-17,
4.973198196555665,
7.760340519183281
],
[
-9.238869935198286e-17,
3.4678132838647127,
3.124636347047084
],
[
3.075351109706373e-16,
2.6052283927103024,
0.5963802837547667
],
[
1.5576859995051733,
2.329539876594212,
7.200275026996329
],
[
1.5576859995051728,
1.5590928551341656,
4.665947644604658
],
[
1.557685999505173,
4.581903308799118,
5.267435425459814
],
[
-4.981316524201635e-18,
0.4072469330306098,
2.4953653044470516
]
] |
[
[
3.115371999010346,
0,
1.9076151733706558e-16
],
[
-1.557685999505173,
5.1062885000201925,
-1.4262839708309158
],
[
0,
0,
9.25826218
]
] |
[
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
8,
8
] |
[
1,
1,
1
] | -2.207413
| 0
| 0.05133
| 8
| 8
|
[
"Zr",
"N",
"O"
] |
mp-638590
|
mp-638590
|
MnTl2GeTe4
|
# generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02264963
_cell_length_b 7.02264963
_cell_length_c 7.02264963
_cell_angle_alpha 104.30758914
_cell_angle_beta 104.30758914
_cell_angle_gamma 120.38083796
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2GeTe4
_chemical_formula_sum 'Mn1 Tl2 Ge1 Te4'
_cell_volume 259.24771124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.93314900 0.93314900 0.33989900 1
Te Te5 1 0.59325100 0.59325100 0.66010100 1
Te Te6 1 0.06685100 0.40674900 0.00000000 1
Te Te7 1 0.40674900 0.06685100 0.00000000 1
|
# generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61740999
_cell_length_b 8.61740999
_cell_length_c 6.98218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2GeTe4
_chemical_formula_sum 'Mn2 Tl4 Ge2 Te8'
_cell_volume 518.49542142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
Te Te8 1 0.16994950 0.16994950 0.23680050 1.0
Te Te9 1 0.33005050 0.33005050 0.73680050 1.0
Te Te10 1 0.16994950 0.83005050 0.76319950 1.0
Te Te11 1 0.33005050 0.66994950 0.26319950 1.0
Te Te12 1 0.66994950 0.66994950 0.73680050 1.0
Te Te13 1 0.83005050 0.83005050 0.23680050 1.0
Te Te14 1 0.66994950 0.33005050 0.26319950 1.0
Te Te15 1 0.83005050 0.16994950 0.76319950 1.0
|
[
[
3.029159731155148,
7.704262551482844e-17,
1.7354888767492684
],
[
7.5728993273975345,
3.046714521401512,
7.850047006592245
],
[
4.5437395962423865,
3.046714521401512,
6.114558129842977
],
[
0,
0,
0
],
[
4.6237063841421575,
2.071150438219705,
9.671698115790235
],
[
7.652872173302756,
4.022278604583319,
11.40719046333735
],
[
5.493375113149727,
6.093429042803024,
7.782970672507452
],
[
0.4050047143749055,
2.359555719795101e-16,
2.6190228977368717
]
] |
[
[
6.058319462310297,
0,
3.4709777534985373
],
[
3.0291597301744764,
6.093429042803024,
1.7354888761874154
],
[
0,
0,
7.022649630000001
]
] |
[
25,
81,
81,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.405533
| 0.2056
| 0.005333
| 121
| 121
|
[
"Ge",
"Mn",
"Te",
"Tl"
] |
mp-12580
|
mp-12580
|
Li2CdSn
|
# generated using pymatgen
data_Li2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75926280
_cell_length_b 4.75926280
_cell_length_c 4.75926280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdSn
_chemical_formula_sum 'Li2 Cd1 Sn1'
_cell_volume 76.22616353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73061400
_cell_length_b 6.73061400
_cell_length_c 6.73061400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdSn
_chemical_formula_sum 'Li8 Cd4 Sn4'
_cell_volume 304.90465395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.373880829362086,
0.971480450984129,
2.379631399999999
],
[
4.121642488086257,
2.9144413529523874,
7.138894200000001
],
[
0,
0,
0
],
[
2.7477616587241713,
1.942960901968259,
4.7592628
]
] |
[
[
4.121642488086258,
0,
2.3796314000000005
],
[
1.373880829362086,
3.885921803936516,
2.3796314000000005
],
[
0,
0,
4.7592628
]
] |
[
3,
3,
48,
50
] |
[
1,
1,
1
] | -0.322649
| 0
| 0
| 225
| 225
|
[
"Li",
"Cd",
"Sn"
] |
mp-19416
|
mp-19416
|
BaDy2NiO5
|
# generated using pymatgen
data_BaDy2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79841623
_cell_length_b 5.81121601
_cell_length_c 6.68910509
_cell_angle_alpha 115.74580107
_cell_angle_beta 106.49463325
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaDy2NiO5
_chemical_formula_sum 'Ba1 Dy2 Ni1 O5'
_cell_volume 126.21397072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.20327300 0.70327200 0.40654400 1
Dy Dy2 1 0.79672700 0.29672700 0.59345600 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.00000000 1
O O5 1 0.35007500 0.59014600 0.70014800 1
O O6 1 0.64992500 0.40985500 0.29985100 1
O O7 1 0.64992600 0.88999700 0.29985200 1
O O8 1 0.35007300 0.11000300 0.70014900 1
|
# generated using pymatgen
data_BaDy2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79841623
_cell_length_b 5.81121601
_cell_length_c 11.43583429
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaDy2NiO5
_chemical_formula_sum 'Ba2 Dy4 Ni2 O10'
_cell_volume 252.42794144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.20327200 1.0
Dy Dy3 1 0.50000000 0.00000000 0.29672800 1.0
Dy Dy4 1 0.50000000 0.00000000 0.70327200 1.0
Dy Dy5 1 0.00000000 0.50000000 0.79672800 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.24007200 0.35007400 1.0
O O10 1 0.50000000 0.25992800 0.14992600 1.0
O O11 1 0.50000000 0.74007200 0.14992600 1.0
O O12 1 0.00000000 0.75992800 0.35007400 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.50000000 0.74007200 0.85007400 1.0
O O15 1 0.00000000 0.75992800 0.64992600 1.0
O O16 1 0.00000000 0.24007200 0.64992600 1.0
O O17 1 0.50000000 0.25992800 0.85007400 1.0
|
[
[
0,
0,
0
],
[
2.6799632875528663,
1.5372567270097048,
2.361423322874758
],
[
0.21466891011770686,
3.643431275986231,
0.7249454687814028
],
[
1.4473157251022828,
2.5903465918445594,
4.887735489017778
],
[
3.2683644537963064,
2.5903465918445594,
4.348501781054585
],
[
1.7018469385316424,
4.610806572096949,
-0.9417776753875748
],
[
1.192783016740909,
0.5698969729785381,
4.028145583335365
],
[
0.8338902984883678,
3.057360178888216,
2.816133957360541
],
[
2.0607455412796627,
2.1233278241077205,
0.2702270667234931
]
] |
[
[
3.642097457388047,
0,
-1.0784674159263858
],
[
-0.7474660071834813,
5.180693183689119,
-2.524271027338904
],
[
0,
0,
6.689104710650423
]
] |
[
56,
66,
66,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.128584
| 0
| 0.00611
| 71
| 71
|
[
"Ba",
"Dy",
"Ni",
"O"
] |
mp-756402
|
mp-756402
|
YHO2
|
# generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55812900
_cell_length_b 4.92174300
_cell_length_c 11.21878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHO2
_chemical_formula_sum 'Y4 H4 O8'
_cell_volume 196.46549735
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.06130300 0.85573700 1
Y Y1 1 0.25000000 0.43869700 0.35573700 1
Y Y2 1 0.75000000 0.56130300 0.64426300 1
Y Y3 1 0.75000000 0.93869700 0.14426300 1
H H4 1 0.25000000 0.10072500 0.58746600 1
H H5 1 0.25000000 0.39927500 0.08746600 1
H H6 1 0.75000000 0.60072500 0.91253400 1
H H7 1 0.75000000 0.89927500 0.41253400 1
O O8 1 0.25000000 0.20842500 0.05850800 1
O O9 1 0.75000000 0.19191800 0.30770300 1
O O10 1 0.75000000 0.30808200 0.80770300 1
O O11 1 0.25000000 0.29157500 0.55850800 1
O O12 1 0.75000000 0.70842500 0.44149200 1
O O13 1 0.25000000 0.69191800 0.19229700 1
O O14 1 0.25000000 0.80808200 0.69229700 1
O O15 1 0.75000000 0.79157500 0.94149200 1
|
# generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55812900
_cell_length_b 4.92174300
_cell_length_c 11.21878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHO2
_chemical_formula_sum 'Y4 H4 O8'
_cell_volume 196.46549735
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.06130300 0.85573700 1.0
Y Y1 1 0.25000000 0.43869700 0.35573700 1.0
Y Y2 1 0.75000000 0.56130300 0.64426300 1.0
Y Y3 1 0.75000000 0.93869700 0.14426300 1.0
H H4 1 0.25000000 0.10072500 0.58746600 1.0
H H5 1 0.25000000 0.39927500 0.08746600 1.0
H H6 1 0.75000000 0.60072500 0.91253400 1.0
H H7 1 0.75000000 0.89927500 0.41253400 1.0
O O8 1 0.25000000 0.20842500 0.05850800 1.0
O O9 1 0.75000000 0.19191800 0.30770300 1.0
O O10 1 0.75000000 0.30808200 0.80770300 1.0
O O11 1 0.25000000 0.29157500 0.55850800 1.0
O O12 1 0.75000000 0.70842500 0.44149200 1.0
O O13 1 0.25000000 0.69191800 0.19229700 1.0
O O14 1 0.25000000 0.80808200 0.69229700 1.0
O O15 1 0.75000000 0.79157500 0.94149200 1.0
|
[
[
0.88953225,
0.30171761112900003,
9.600325996597
],
[
0.8895322499999999,
2.1591538888710002,
3.9909354965970003
],
[
2.66859675,
2.762589111129,
7.2278455034030005
],
[
2.6685967499999994,
4.620025388871,
1.6184550034030005
],
[
0.88953225,
0.49574256367499997,
6.590652398946
],
[
0.8895322499999999,
1.965128936325,
0.9812618989460002
],
[
2.66859675,
2.956614063675,
10.237519101054
],
[
2.6685967499999994,
4.426000436325,
4.628128601054001
],
[
0.8895322499999999,
1.025814284775,
0.6563884387480001
],
[
2.66859675,
0.944571073074,
3.452052570043
],
[
2.66859675,
1.516300426926,
9.061443070043
],
[
0.8895322499999999,
1.4350572152249998,
6.265778938748
],
[
2.66859675,
3.486685784775,
4.9530020612520005
],
[
0.8895322499999998,
3.405442573074,
2.1573379299570004
],
[
0.8895322499999998,
3.977171926926,
7.766728429957001
],
[
2.6685967499999994,
3.895928715225,
10.562392561252
]
] |
[
[
3.558129,
0,
2.1787256454016865e-16
],
[
-3.013698405587946e-16,
4.921743,
3.013698405587946e-16
],
[
0,
0,
11.218781
]
] |
[
39,
39,
39,
39,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.956658
| 4.6435
| 0.020031
| 62
| 62
|
[
"H",
"O",
"Y"
] |
mp-24328
|
mp-24328
|
RbHCO2
|
# generated using pymatgen
data_RbHCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72613800
_cell_length_b 7.50851200
_cell_length_c 9.38712000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHCO2
_chemical_formula_sum 'Rb4 H4 C4 O8'
_cell_volume 333.11381746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93868000 0.50000000 0.25000000 1
Rb Rb1 1 0.06132000 0.00000000 0.75000000 1
Rb Rb2 1 0.06132000 0.50000000 0.75000000 1
Rb Rb3 1 0.93868000 0.00000000 0.25000000 1
H H4 1 0.43798400 0.75000000 0.02796700 1
H H5 1 0.43798400 0.25000000 0.47203300 1
H H6 1 0.56201600 0.75000000 0.52796700 1
H H7 1 0.56201600 0.25000000 0.97203300 1
C C8 1 0.38333700 0.25000000 0.05010500 1
C C9 1 0.38333700 0.75000000 0.44989500 1
C C10 1 0.61666300 0.75000000 0.94989500 1
C C11 1 0.61666300 0.25000000 0.55010500 1
O O12 1 0.13380800 0.25000000 0.99940100 1
O O13 1 0.13380800 0.75000000 0.50059900 1
O O14 1 0.86619200 0.25000000 0.49940100 1
O O15 1 0.86619200 0.75000000 0.00059900 1
O O16 1 0.44854700 0.25000000 0.18155400 1
O O17 1 0.44854700 0.75000000 0.31844600 1
O O18 1 0.55145300 0.75000000 0.81844600 1
O O19 1 0.55145300 0.25000000 0.68155400 1
|
# generated using pymatgen
data_RbHCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72613800
_cell_length_b 7.50851200
_cell_length_c 9.38712000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHCO2
_chemical_formula_sum 'Rb4 H4 C4 O8'
_cell_volume 333.11381746
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93868000 0.50000000 0.75000000 1.0
Rb Rb1 1 0.06132000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.06132000 0.50000000 0.25000000 1.0
Rb Rb3 1 0.93868000 0.00000000 0.75000000 1.0
H H4 1 0.43798400 0.75000000 0.97203300 1.0
H H5 1 0.43798400 0.25000000 0.52796700 1.0
H H6 1 0.56201600 0.75000000 0.47203300 1.0
H H7 1 0.56201600 0.25000000 0.02796700 1.0
C C8 1 0.38333700 0.25000000 0.94989500 1.0
C C9 1 0.38333700 0.75000000 0.55010500 1.0
C C10 1 0.61666300 0.75000000 0.05010500 1.0
C C11 1 0.61666300 0.25000000 0.44989500 1.0
O O12 1 0.13380800 0.25000000 0.00059900 1.0
O O13 1 0.13380800 0.75000000 0.49940100 1.0
O O14 1 0.86619200 0.25000000 0.50059900 1.0
O O15 1 0.86619200 0.75000000 0.99940100 1.0
O O16 1 0.44854700 0.25000000 0.81844600 1.0
O O17 1 0.44854700 0.75000000 0.68155400 1.0
O O18 1 0.55145300 0.75000000 0.18155400 1.0
O O19 1 0.55145300 0.25000000 0.31844600 1.0
|
[
[
4.436331217839999,
3.754256,
2.3467800000000003
],
[
0.28980678216,
0,
7.04034
],
[
0.2898067821599998,
3.754256,
7.04034
],
[
4.436331217839999,
0,
2.3467800000000003
],
[
2.069972825791999,
5.631384,
0.26252958504000046
],
[
2.0699728257919996,
1.877128,
4.4310304149599995
],
[
2.6561651742079992,
5.631384,
4.95608958504
],
[
2.6561651742079997,
1.877128,
9.12459041496
],
[
1.8117035625059996,
1.877128,
0.4703416476000002
],
[
1.8117035625059994,
5.631384,
4.2232183524
],
[
2.914434437493999,
5.631384,
8.9167783524
],
[
2.9144344374939997,
1.877128,
5.1639016475999995
],
[
0.6323950735039999,
1.877128,
9.38149711512
],
[
0.6323950735039997,
5.631384,
4.69918288488
],
[
4.093742926496,
1.877128,
4.6879371151199996
],
[
4.093742926496,
5.631384,
0.005622884880000596
],
[
2.1198950214859997,
1.877128,
1.70426918448
],
[
2.1198950214859993,
5.631384,
2.9892908155200004
],
[
2.606242978513999,
5.631384,
7.68285081552
],
[
2.6062429785139996,
1.877128,
6.39782918448
]
] |
[
[
4.726138,
0,
2.893924887014337e-16
],
[
-4.597637593579745e-16,
7.508512,
4.597637593579745e-16
],
[
0,
0,
9.38712
]
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.563346
| 4.4378
| 0.079082
| 57
| 57
|
[
"C",
"H",
"O",
"Rb"
] |
mp-11819
|
mp-11819
|
BaSnHg
|
# generated using pymatgen
data_BaSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233933
_cell_length_b 5.01233933
_cell_length_c 9.71479900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnHg
_chemical_formula_sum 'Ba2 Sn2 Hg2'
_cell_volume 211.37100831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.66666700 0.33333300 0.25000000 1
Sn Sn3 1 0.33333300 0.66666700 0.75000000 1
Hg Hg4 1 0.33333300 0.66666700 0.25000000 1
Hg Hg5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_BaSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233933
_cell_length_b 5.01233933
_cell_length_c 9.71479900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnHg
_chemical_formula_sum 'Ba2 Sn2 Hg2'
_cell_volume 211.37098941
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.25000000 1.0
Sn Sn3 1 0.33333333 0.66666667 0.75000000 1.0
Hg Hg4 1 0.33333333 0.66666667 0.25000000 1.0
Hg Hg5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
4.8573995
],
[
0,
0,
0
],
[
-5.171907347594299e-16,
2.8938753327011537,
7.28609925
],
[
2.506169999486937,
1.4469376663505769,
2.428699750000002
],
[
2.506169999486937,
1.4469376663505769,
7.28609925
],
[
-5.171907347594299e-16,
2.8938753327011537,
2.4286997500000016
]
] |
[
[
5.012339998973874,
0,
1.419880361621166e-15
],
[
-2.506169999486938,
4.340812999051732,
3.0691726583624444e-16
],
[
0,
0,
9.714799
]
] |
[
56,
56,
50,
50,
80,
80
] |
[
1,
1,
1
] | -0.57668
| 0
| 0
| 194
| 194
|
[
"Ba",
"Sn",
"Hg"
] |
mp-1228856
|
mp-1228856
|
AlPPd4
|
# generated using pymatgen
data_AlPPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46437900
_cell_length_b 6.66086000
_cell_length_c 11.52042279
_cell_angle_alpha 89.89650827
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPPd4
_chemical_formula_sum 'Al3 P3 Pd12'
_cell_volume 265.84188779
_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 0.50218000 0.16643400 1
Al Al1 1 0.00000000 0.49836400 0.83432300 1
Al Al2 1 0.00000000 0.00141600 0.33213500 1
P P3 1 0.50000000 0.00163900 0.00057800 1
P P4 1 0.50000000 0.49724200 0.49984400 1
P P5 1 0.00000000 0.99701300 0.66707900 1
Pd Pd6 1 0.00000000 0.74385700 0.99855800 1
Pd Pd7 1 0.00000000 0.23625900 0.50567600 1
Pd Pd8 1 0.00000000 0.63659000 0.63053900 1
Pd Pd9 1 0.00000000 0.13047700 0.12719700 1
Pd Pd10 1 0.00000000 0.12369800 0.86382400 1
Pd Pd11 1 0.00000000 0.63013900 0.37341800 1
Pd Pd12 1 0.50000000 0.89911000 0.50515100 1
Pd Pd13 1 0.50000000 0.39171600 0.99852200 1
Pd Pd14 1 0.50000000 0.80719900 0.79833800 1
Pd Pd15 1 0.50000000 0.30299000 0.30451000 1
Pd Pd16 1 0.50000000 0.29814400 0.69491300 1
Pd Pd17 1 0.50000000 0.80216600 0.19896200 1
|
# generated using pymatgen
data_AlPPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66086000
_cell_length_b 3.46437900
_cell_length_c 11.52042279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10349173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPPd4
_chemical_formula_sum 'Al3 P3 Pd12'
_cell_volume 265.84188771
_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 0.49782000 0.00000000 0.16643400 1.0
Al Al1 1 0.50163600 0.00000000 0.83432300 1.0
Al Al2 1 0.99858400 0.00000000 0.33213500 1.0
P P3 1 0.99836100 0.50000000 0.00057800 1.0
P P4 1 0.50275800 0.50000000 0.49984400 1.0
P P5 1 0.00298700 0.00000000 0.66707900 1.0
Pd Pd6 1 0.25614300 0.00000000 0.99855800 1.0
Pd Pd7 1 0.76374100 0.00000000 0.50567600 1.0
Pd Pd8 1 0.36341000 0.00000000 0.63053900 1.0
Pd Pd9 1 0.86952300 0.00000000 0.12719700 1.0
Pd Pd10 1 0.87630200 0.00000000 0.86382400 1.0
Pd Pd11 1 0.36986100 0.00000000 0.37341800 1.0
Pd Pd12 1 0.10089000 0.50000000 0.50515100 1.0
Pd Pd13 1 0.60828400 0.50000000 0.99852200 1.0
Pd Pd14 1 0.19280100 0.50000000 0.79833800 1.0
Pd Pd15 1 0.69701000 0.50000000 0.30451000 1.0
Pd Pd16 1 0.70185600 0.50000000 0.69491300 1.0
Pd Pd17 1 0.19783400 0.50000000 0.19896200 1.0
|
[
[
-2.0481882273688993e-16,
3.3449452181558432,
1.9234319322078157
],
[
-2.0326243134821661e-16,
3.3195274178601673,
9.617749677501529
],
[
-5.775288800737508e-19,
0.009431762373867288,
3.826352659698155
],
[
1.7321895,
0.010917131730768704,
0.006678523697285824
],
[
1.7321894999999998,
3.312053945131722,
5.764396683990111
],
[
-4.066411026193295e-16,
6.640953177723549,
7.697027491415792
],
[
-3.033890537747317e-16,
4.954719254334604,
11.512759917937714
],
[
-9.636044892467817e-17,
1.5736855555702765,
5.828443821117356
],
[
-2.5963920181225214e-16,
4.240229950268486,
7.271734880159129
],
[
-5.321626813939463e-17,
0.8690876124682784,
1.4669330274575854
],
[
-5.04513894119794e-17,
0.8239337161883021,
9.953105945705092
],
[
-2.570081009610122e-16,
4.19726081250449,
4.309514637960913
],
[
1.7321894999999996,
5.988836064949023,
5.83037056808122
],
[
1.7321894999999998,
2.6091611794080496,
11.508108463554914
],
[
1.7321894999999998,
5.376630760185947,
9.206902954454712
],
[
1.7321894999999998,
2.0181706791370404,
3.511729311800268
],
[
1.7321894999999998,
1.9858922042332547,
8.009278626533979
],
[
1.7321894999999998,
5.343106706494087,
2.3017774706691787
]
] |
[
[
3.464379,
0,
2.1213203266916541e-16
],
[
-4.0785937858315735e-16,
6.6608491340870675,
0.012031314622159001
],
[
0,
0,
11.52042279
]
] |
[
13,
13,
13,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.662257
| 0
| 0
| 6
| 6
|
[
"Al",
"P",
"Pd"
] |
mp-755622
|
mp-755622
|
V2CoO6
|
# generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88740565
_cell_length_b 6.82077868
_cell_length_c 6.82143794
_cell_angle_alpha 96.50678346
_cell_angle_beta 74.33752988
_cell_angle_gamma 105.67055924
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO6
_chemical_formula_sum 'V4 Co2 O12'
_cell_volume 253.71030385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75525500 0.20531200 0.61317300 1
V V1 1 0.25553700 0.38689100 0.79427900 1
V V2 1 0.74475100 0.61310100 0.20529600 1
V V3 1 0.24449600 0.79433400 0.38682800 1
Co Co4 1 0.24993200 0.91393600 0.91388300 1
Co Co5 1 0.75002400 0.08612500 0.08619500 1
O O6 1 0.63519100 0.03646900 0.80693300 1
O O7 1 0.13536100 0.19319000 0.96310300 1
O O8 1 0.86478500 0.80710800 0.03668300 1
O O9 1 0.36462400 0.96338500 0.19338400 1
O O10 1 0.77414600 0.08760800 0.38144800 1
O O11 1 0.72600000 0.38139300 0.08752700 1
O O12 1 0.27358400 0.61806500 0.91292100 1
O O13 1 0.22630300 0.91266700 0.61812900 1
O O14 1 0.55447000 0.37071800 0.64964500 1
O O15 1 0.05373300 0.35049100 0.62971400 1
O O16 1 0.94555600 0.64955100 0.37062900 1
O O17 1 0.44625000 0.62965600 0.35023000 1
|
# generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17841406
_cell_length_b 9.08349943
_cell_length_c 5.88740565
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.21901506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CoO6
_chemical_formula_sum 'V8 Co4 O24'
_cell_volume 507.42061429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70395700 0.09073100 0.74467700 1.0
V V1 1 0.70395700 0.90926900 0.24467700 1.0
V V2 1 0.29604300 0.09073100 0.75532300 1.0
V V3 1 0.29604300 0.90926900 0.25532300 1.0
V V4 1 0.20395700 0.59073100 0.74467700 1.0
V V5 1 0.20395700 0.40926900 0.24467700 1.0
V V6 1 0.79604300 0.59073100 0.75532300 1.0
V V7 1 0.79604300 0.40926900 0.25532300 1.0
Co Co8 1 0.50000000 0.58606400 0.25000000 1.0
Co Co9 1 0.50000000 0.41393600 0.75000000 1.0
Co Co10 1 0.00000000 0.08606400 0.25000000 1.0
Co Co11 1 0.00000000 0.91393600 0.75000000 1.0
O O12 1 0.88525850 0.07827250 0.86474100 1.0
O O13 1 0.88525850 0.92172750 0.36474100 1.0
O O14 1 0.11474150 0.07827250 0.63525900 1.0
O O15 1 0.11474150 0.92172750 0.13525900 1.0
O O16 1 0.64694650 0.26544550 0.72578600 1.0
O O17 1 0.35305350 0.26544550 0.77421400 1.0
O O18 1 0.64694650 0.73455450 0.22578600 1.0
O O19 1 0.35305350 0.73455450 0.27421400 1.0
O O20 1 0.63949000 0.98979200 0.94546200 1.0
O O21 1 0.63949000 0.01020800 0.44546200 1.0
O O22 1 0.36051000 0.98979200 0.55453800 1.0
O O23 1 0.36051000 0.01020800 0.05453800 1.0
O O24 1 0.38525850 0.57827250 0.86474100 1.0
O O25 1 0.38525850 0.42172750 0.36474100 1.0
O O26 1 0.61474150 0.57827250 0.63525900 1.0
O O27 1 0.61474150 0.42172750 0.13525900 1.0
O O28 1 0.14694650 0.76544550 0.72578600 1.0
O O29 1 0.85305350 0.76544550 0.77421400 1.0
O O30 1 0.14694650 0.23455450 0.22578600 1.0
O O31 1 0.85305350 0.23455450 0.27421400 1.0
O O32 1 0.13949000 0.48979200 0.94546200 1.0
O O33 1 0.13949000 0.51020800 0.44546200 1.0
O O34 1 0.86051000 0.48979200 0.55453800 1.0
O O35 1 0.86051000 0.51020800 0.05453800 1.0
|
[
[
1.7357551264918605,
1.3470553379794263,
3.186412522225979
],
[
4.876634120284364,
2.538398080804815,
2.8856208652880717
],
[
2.487179917500167,
4.022565533288479,
6.3006104158782055
],
[
5.63051601170079,
5.211638164542499,
5.997498909865362
],
[
5.80262447792253,
5.99634881240047,
2.486030579973893
],
[
1.5631886707929794,
0.5650675118038795,
6.69735053854473
],
[
2.1299044805996195,
0.23927369623193825,
1.9250181391369643
],
[
5.229242778792706,
1.26752270078829,
1.7752902206803296
],
[
2.1358954067607763,
5.295448584232285,
7.409963953511216
],
[
5.236356759952127,
6.32078449763925,
7.256796766345596
],
[
1.4289620461699053,
0.574797498683475,
4.646106755465832
],
[
2.2003456249779663,
2.502325614274798,
6.954672038837168
],
[
5.166553230389223,
4.055134417219911,
2.2263103318840773
],
[
5.934419470037476,
5.98802288296675,
4.540073726924785
],
[
3.1546028854973236,
2.432286767383577,
3.384601405064219
],
[
5.958861999894819,
2.2995770946839307,
4.300807583309881
],
[
1.4107000012906659,
4.261714570214475,
4.881811312676213
],
[
4.207410355588281,
4.131183154860767,
5.7991920762279445
]
] |
[
[
5.668799146146696,
0,
1.5894217590993291
],
[
1.6966610790805579,
6.561016102222113,
0.7729364079003315
],
[
0,
0,
6.82143794
]
] |
[
23,
23,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.12496
| 2.0286
| 0
| 15
| 15
|
[
"Co",
"O",
"V"
] |
mp-862686
|
mp-862686
|
LiAc2Ru
|
# generated using pymatgen
data_LiAc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35979303
_cell_length_b 5.35979303
_cell_length_c 5.35979303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Ru
_chemical_formula_sum 'Li1 Ac2 Ru1'
_cell_volume 108.87522410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiAc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57989199
_cell_length_b 7.57989199
_cell_length_c 7.57989199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Ru
_chemical_formula_sum 'Li4 Ac8 Ru4'
_cell_volume 435.50089545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac8 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac9 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac10 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.64171692300677,
3.2821895126064424,
8.039689545
],
[
1.5472389743355899,
1.0940631708688142,
2.679896514999999
],
[
3.09447794867118,
2.188126341737628,
5.35979303
]
] |
[
[
4.64171692300677,
0,
2.6798965150000007
],
[
1.547238974335589,
4.376252683475257,
2.6798965150000003
],
[
0,
0,
5.35979303
]
] |
[
3,
89,
89,
44
] |
[
1,
1,
1
] | -0.015187
| 0
| 0
| 225
| 225
|
[
"Ac",
"Li",
"Ru"
] |
mp-1184062
|
mp-1184062
|
Dy2TlZn
|
# generated using pymatgen
data_Dy2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22078574
_cell_length_b 5.22078574
_cell_length_c 5.22078574
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlZn
_chemical_formula_sum 'Dy2 Tl1 Zn1'
_cell_volume 100.62192298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38330600
_cell_length_b 7.38330600
_cell_length_c 7.38330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlZn
_chemical_formula_sum 'Dy8 Tl4 Zn4'
_cell_volume 402.48769190
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5071110261851797,
1.0656884266165567,
2.61039287
],
[
4.521333078555539,
3.19706527984967,
7.83117861
],
[
3.01422205237036,
2.131376853233114,
5.22078574
],
[
0,
0,
0
]
] |
[
[
4.521333078555539,
0,
2.6103928700000005
],
[
1.5071110261851797,
4.262753706466227,
2.61039287
],
[
0,
0,
5.220785739999999
]
] |
[
66,
66,
81,
30
] |
[
1,
1,
1
] | -0.333231
| 0
| 0.00588
| 225
| 225
|
[
"Dy",
"Tl",
"Zn"
] |
mp-28781
|
mp-28781
|
PrZr3F15
|
# generated using pymatgen
data_PrZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52251867
_cell_length_b 7.52251867
_cell_length_c 7.52251891
_cell_angle_alpha 112.67178124
_cell_angle_beta 112.67178124
_cell_angle_gamma 112.67178912
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZr3F15
_chemical_formula_sum 'Pr1 Zr3 F15'
_cell_volume 282.28680793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49391200 0.49391200 0.49391200 1
Zr Zr1 1 0.85517800 0.28635200 0.85517800 1
Zr Zr2 1 0.28635200 0.85517800 0.85517800 1
Zr Zr3 1 0.85517800 0.85517800 0.28635200 1
F F4 1 0.59867200 0.92880200 0.14256600 1
F F5 1 0.92880200 0.14256600 0.59867200 1
F F6 1 0.14256600 0.59867200 0.92880200 1
F F7 1 0.92880200 0.59867200 0.14256600 1
F F8 1 0.59624600 0.59624600 0.25629000 1
F F9 1 0.25629000 0.59624600 0.59624600 1
F F10 1 0.59624600 0.25629000 0.59624600 1
F F11 1 0.13717200 0.13717200 0.35957800 1
F F12 1 0.35957800 0.13717200 0.13717200 1
F F13 1 0.13717200 0.35957800 0.13717200 1
F F14 1 0.67880200 0.67880200 0.91615900 1
F F15 1 0.91615900 0.67880200 0.67880200 1
F F16 1 0.67880200 0.91615900 0.67880200 1
F F17 1 0.14256600 0.92880200 0.59867200 1
F F18 1 0.59867200 0.14256600 0.92880200 1
|
# generated using pymatgen
data_PrZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52200781
_cell_length_b 12.52200781
_cell_length_c 6.23639004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZr3F15
_chemical_formula_sum 'Pr3 Zr9 F45'
_cell_volume 846.86043221
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.49391200 1.0
Pr Pr1 1 0.66666667 0.33333333 0.82724533 1.0
Pr Pr2 1 0.33333333 0.66666667 0.16057867 1.0
Zr Zr3 1 0.18960867 0.81039133 0.66556933 1.0
Zr Zr4 1 0.62078267 0.81039133 0.66556933 1.0
Zr Zr5 1 0.85627533 0.71255067 0.99890267 1.0
Zr Zr6 1 0.85627533 0.14372467 0.99890267 1.0
Zr Zr7 1 0.28744933 0.14372467 0.99890267 1.0
Zr Zr8 1 0.52294200 0.04588400 0.33223600 1.0
Zr Zr9 1 0.52294200 0.47705800 0.33223600 1.0
Zr Zr10 1 0.95411600 0.47705800 0.33223600 1.0
Zr Zr11 1 0.18960867 0.37921733 0.66556933 1.0
F F12 1 0.70865867 0.74744733 0.89001333 1.0
F F13 1 0.70545533 0.62467467 0.22334667 1.0
F F14 1 0.58588600 0.62787800 0.55668000 1.0
F F15 1 0.03878867 0.74744733 0.89001333 1.0
F F16 1 0.77998533 0.55997067 0.81626067 1.0
F F17 1 0.77336267 0.88668133 0.48292733 1.0
F F18 1 0.11331867 0.88668133 0.48292733 1.0
F F19 1 0.92586467 0.85172933 0.21130733 1.0
F F20 1 0.48160400 0.74080200 0.87797400 1.0
F F21 1 0.25919800 0.74080200 0.87797400 1.0
F F22 1 0.92088100 0.84176200 0.75792100 1.0
F F23 1 0.49157133 0.74578567 0.42458767 1.0
F F24 1 0.25421433 0.74578567 0.42458767 1.0
F F25 1 0.91921933 0.62467467 0.22334667 1.0
F F26 1 0.04199200 0.62787800 0.55668000 1.0
F F27 1 0.37532533 0.08078067 0.22334667 1.0
F F28 1 0.37212200 0.95800800 0.55668000 1.0
F F29 1 0.25255267 0.96121133 0.89001333 1.0
F F30 1 0.70545533 0.08078067 0.22334667 1.0
F F31 1 0.44665200 0.89330400 0.14959400 1.0
F F32 1 0.44002933 0.22001467 0.81626067 1.0
F F33 1 0.77998533 0.22001467 0.81626067 1.0
F F34 1 0.59253133 0.18506267 0.54464067 1.0
F F35 1 0.14827067 0.07413533 0.21130733 1.0
F F36 1 0.92586467 0.07413533 0.21130733 1.0
F F37 1 0.58754767 0.17509533 0.09125433 1.0
F F38 1 0.15823800 0.07911900 0.75792100 1.0
F F39 1 0.92088100 0.07911900 0.75792100 1.0
F F40 1 0.58588600 0.95800800 0.55668000 1.0
F F41 1 0.70865867 0.96121133 0.89001333 1.0
F F42 1 0.04199200 0.41411400 0.55668000 1.0
F F43 1 0.03878867 0.29134133 0.89001333 1.0
F F44 1 0.91921933 0.29454467 0.22334667 1.0
F F45 1 0.37212200 0.41411400 0.55668000 1.0
F F46 1 0.11331867 0.22663733 0.48292733 1.0
F F47 1 0.10669600 0.55334800 0.14959400 1.0
F F48 1 0.44665200 0.55334800 0.14959400 1.0
F F49 1 0.25919800 0.51839600 0.87797400 1.0
F F50 1 0.81493733 0.40746867 0.54464067 1.0
F F51 1 0.59253133 0.40746867 0.54464067 1.0
F F52 1 0.25421433 0.50842867 0.42458767 1.0
F F53 1 0.82490467 0.41245233 0.09125433 1.0
F F54 1 0.58754767 0.41245233 0.09125433 1.0
F F55 1 0.25255267 0.29134133 0.89001333 1.0
F F56 1 0.37532533 0.29454467 0.22334667 1.0
|
[
[
3.0332581974412425,
2.3879479006660255e-16,
6.65033502923304
],
[
-0.4241324820941501,
2.6995820582165666,
-1.4998021945022164
],
[
0.8679963142177557,
4.714556990466087e-16,
2.993930639235016
],
[
2.572637148406852,
3.5614217551315615,
1.3997653983238314
],
[
2.7828966484524567,
4.922626594191578,
-0.3263664037503505
],
[
0.7754504682266682,
3.4053224080571667,
0.21470940608774558
],
[
-1.5807175307495778,
4.19405862444751,
-0.45699143980868095
],
[
3.7722199367918505,
2.855681405290961,
3.114277096093501
],
[
3.438685398029429,
2.128465812370576,
0.28990234679092636
],
[
-0.5768534423713457,
6.261003813348126,
1.3698023023672574
],
[
0.44191609632767215,
4.132538000977552,
4.912853226648347
],
[
1.508124825343463,
4.868518999236624,
2.4910860167574187
],
[
5.171393322864468,
8.812004569991728e-17,
0.1860698646827013
],
[
4.504893958170524,
1.3924848141115036,
5.390653908243811
],
[
-1.7829604494905202,
4.774910731223256,
3.381170719584535
],
[
1.9251127600372506,
2.810037863227457e-16,
1.2319751736675986
],
[
1.213808704815449,
1.4860930821248708,
-1.2417800718188352
],
[
1.41605175683595,
2.066945188900617,
2.4425763588052223
],
[
-0.2138732943841234,
1.3383772191565495,
4.296584860860083
]
] |
[
[
5.993539063248373,
0,
-1.7233833656734816
],
[
-2.996768813314129,
6.261003813348127,
-2.8995680832300916
],
[
0,
0,
7.522518670000001
]
] |
[
59,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.10618
| 5.7458
| 0.004632
| 160
| 160
|
[
"F",
"Pr",
"Zr"
] |
mp-1247102
|
mp-1247102
|
Mg2Cr3NiS8
|
# generated using pymatgen
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16646303
_cell_length_b 7.16586040
_cell_length_c 7.18333441
_cell_angle_alpha 59.95744222
_cell_angle_beta 59.94300775
_cell_angle_gamma 60.13160649
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cr3NiS8
_chemical_formula_sum 'Mg2 Cr3 Ni1 S8'
_cell_volume 260.90750554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.87538400 0.87527500 0.87559500 1
Mg Mg1 1 0.12462200 0.12469400 0.12445100 1
Cr Cr2 1 0.49999200 0.50000500 0.99995800 1
Cr Cr3 1 0.99999200 0.50000000 0.50002300 1
Cr Cr4 1 0.50000300 0.00000900 0.50002800 1
Ni Ni5 1 0.49997600 0.50012100 0.49985400 1
S S6 1 0.73730700 0.73735400 0.73702800 1
S S7 1 0.26803000 0.26798000 0.70514100 1
S S8 1 0.26660000 0.70620500 0.26654800 1
S S9 1 0.70593100 0.26706300 0.26704900 1
S S10 1 0.73340000 0.29377600 0.73346200 1
S S11 1 0.29408100 0.73289600 0.73297100 1
S S12 1 0.26269000 0.26261200 0.26301800 1
S S13 1 0.73199600 0.73200500 0.29487600 1
|
# generated using pymatgen
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17520495
_cell_length_b 7.17520495
_cell_length_c 17.56605299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cr3NiS8
_chemical_formula_sum 'Mg6 Cr9 Ni3 S24'
_cell_volume 783.20137630
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.20874367 1.0
Mg Mg1 1 0.33333333 0.66666667 0.79125633 1.0
Mg Mg2 1 0.33333333 0.66666667 0.54207700 1.0
Mg Mg3 1 0.00000000 0.00000000 0.12458967 1.0
Mg Mg4 1 0.00000000 0.00000000 0.87541033 1.0
Mg Mg5 1 0.66666667 0.33333333 0.45792300 1.0
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr9 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr10 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr11 1 0.50000000 0.50000000 1.00000000 1.0
Cr Cr12 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr13 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr14 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni15 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni16 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni17 1 0.66666667 0.33333333 0.83333333 1.0
S S18 1 0.66666667 0.33333333 0.07055533 1.0
S S19 1 0.18755650 0.37511300 0.08037600 1.0
S S20 1 0.18755650 0.81244350 0.08037600 1.0
S S21 1 0.62488700 0.81244350 0.08037600 1.0
S S22 1 0.81244350 0.18755650 0.91962400 1.0
S S23 1 0.37511300 0.18755650 0.91962400 1.0
S S24 1 0.33333333 0.66666667 0.92944467 1.0
S S25 1 0.81244350 0.62488700 0.91962400 1.0
S S26 1 0.33333333 0.66666667 0.40388867 1.0
S S27 1 0.85422317 0.70844633 0.41370933 1.0
S S28 1 0.85422317 0.14577683 0.41370933 1.0
S S29 1 0.29155367 0.14577683 0.41370933 1.0
S S30 1 0.47911017 0.52088983 0.25295733 1.0
S S31 1 0.04177967 0.52088983 0.25295733 1.0
S S32 1 0.00000000 0.00000000 0.26277800 1.0
S S33 1 0.47911017 0.95822033 0.25295733 1.0
S S34 1 0.00000000 0.00000000 0.73722200 1.0
S S35 1 0.52088983 0.04177967 0.74704267 1.0
S S36 1 0.52088983 0.47911017 0.74704267 1.0
S S37 1 0.95822033 0.47911017 0.74704267 1.0
S S38 1 0.14577683 0.85422317 0.58629067 1.0
S S39 1 0.70844633 0.85422317 0.58629067 1.0
S S40 1 0.66666667 0.33333333 0.59611133 1.0
S S41 1 0.14577683 0.29155367 0.58629067 1.0
|
[
[
-1.7966931385292035,
3.8142295888085784,
3.5943970515360046
],
[
5.379949034301334,
1.265044170840089,
-0.020311454644501084
],
[
1.7917533255262232,
2.539250875090845,
5.371214521229629
],
[
1.7915562863278913,
2.5395810107181718,
1.7870824640273675
],
[
7.165632807493256,
0.00015744929918613145,
3.5571466760184283
],
[
0.00005784750311441416,
5.078146219506113,
0.0027941821833227477
],
[
0.18272387664012726,
2.409152042876721,
3.5842027494238557
],
[
1.7590439877516093,
4.94274490121619,
1.5632074192304999
],
[
0.1952288749875104,
2.707863837489618,
0.0007928385316234887
],
[
1.7662993083848877,
4.941774810372821,
-1.5767003761876117
],
[
3.388091499793306,
2.371196603753702,
3.573184845888758
],
[
1.8170998972370371,
0.1373973690828227,
5.150670662552145
],
[
3.4005857598518703,
2.670076005685086,
-0.01008512714048663
],
[
1.824129498381548,
0.13648314734561706,
2.0107028287091353
]
] |
[
[
7.165808360006097,
0,
-0.027309704408577603
],
[
-3.582588309701023,
5.079009651146809,
-3.567480108859463
],
[
0,
0,
7.168732004053855
]
] |
[
12,
12,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.088244
| 0
| 0.049789
| 166
| 166
|
[
"Cr",
"Mg",
"Ni",
"S"
] |
mp-1221505
|
mp-1221505
|
MnZnTe2
|
# generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66452850
_cell_length_b 7.66452850
_cell_length_c 7.66452865
_cell_angle_alpha 33.67846304
_cell_angle_beta 33.67846304
_cell_angle_gamma 33.67846324
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnTe2
_chemical_formula_sum 'Mn1 Zn1 Te2'
_cell_volume 123.34985451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00015800 0.00015800 0.00015800 1
Zn Zn1 1 0.49998100 0.49998100 0.49998100 1
Te Te2 1 0.12613600 0.12613600 0.12613600 1
Te Te3 1 0.62372500 0.62372500 0.62372500 1
|
# generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44063201
_cell_length_b 4.44063201
_cell_length_c 21.66904112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnTe2
_chemical_formula_sum 'Mn3 Zn3 Te6'
_cell_volume 370.04956246
_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 0.66666667 0.33333333 0.33317533 1.0
Mn Mn1 1 0.33333333 0.66666667 0.66650867 1.0
Mn Mn2 1 0.00000000 0.00000000 0.99984200 1.0
Zn Zn3 1 0.33333333 0.66666667 0.16668567 1.0
Zn Zn4 1 0.00000000 0.00000000 0.50001900 1.0
Zn Zn5 1 0.66666667 0.33333333 0.83335233 1.0
Te Te6 1 0.66666667 0.33333333 0.20719733 1.0
Te Te7 1 0.33333333 0.66666667 0.04294167 1.0
Te Te8 1 0.33333333 0.66666667 0.54053067 1.0
Te Te9 1 0.00000000 0.00000000 0.37627500 1.0
Te Te10 1 0.00000000 0.00000000 0.87386400 1.0
Te Te11 1 0.66666667 0.33333333 0.70960833 1.0
|
[
[
0.0009765446371975859,
0.0005982717312631692,
7.661302164081714
],
[
3.0902136977891534,
1.8931930282828522,
5.119046819551301
],
[
0.7796040149212323,
0.47761774110513366,
5.088731005765765
],
[
3.855033568582685,
2.3617533897602545,
2.5920957216242932
]
] |
[
[
4.250223745213891,
0,
1.2863944994092285
],
[
1.9304385155303239,
3.786529944703603,
1.2863944994092285
],
[
0,
0,
7.66452865
]
] |
[
25,
30,
52,
52
] |
[
1,
1,
1
] | -0.479026
| 0.1643
| 0.026082
| 160
| 160
|
[
"Mn",
"Te",
"Zn"
] |
mp-772309
|
mp-772309
|
Li3Ti(CuO2)4
|
# generated using pymatgen
data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17992750
_cell_length_b 6.17992750
_cell_length_c 5.66437222
_cell_angle_alpha 64.18872388
_cell_angle_beta 64.18872388
_cell_angle_gamma 55.57261233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(CuO2)4
_chemical_formula_sum 'Li3 Ti1 Cu4 O8'
_cell_volume 155.33230574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.28395200 0.28395200 0.24383200 1
O O9 1 0.24286700 0.70656000 0.76968800 1
O O10 1 0.70656000 0.24286700 0.76968800 1
O O11 1 0.79368400 0.79368400 0.23992100 1
O O12 1 0.20631600 0.20631600 0.76007900 1
O O13 1 0.29344000 0.75713300 0.23031200 1
O O14 1 0.75713300 0.29344000 0.23031200 1
O O15 1 0.71604800 0.71604800 0.75616800 1
|
# generated using pymatgen
data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93467000
_cell_length_b 5.76185800
_cell_length_c 5.66437222
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.48250679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(CuO2)4
_chemical_formula_sum 'Li6 Ti2 Cu8 O16'
_cell_volume 310.66461142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.25000000 0.25000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.00000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.75000000 0.75000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu11 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.21604800 0.50000000 0.24383200 1.0
O O17 1 0.02528650 0.73184650 0.76968800 1.0
O O18 1 0.02528650 0.26815350 0.76968800 1.0
O O19 1 0.20631600 0.00000000 0.23992100 1.0
O O20 1 0.29368400 0.50000000 0.76007900 1.0
O O21 1 0.47471350 0.23184650 0.23031200 1.0
O O22 1 0.47471350 0.76815350 0.23031200 1.0
O O23 1 0.28395200 0.00000000 0.75616800 1.0
O O24 1 0.71604800 0.00000000 0.24383200 1.0
O O25 1 0.52528650 0.23184650 0.76968800 1.0
O O26 1 0.52528650 0.76815350 0.76968800 1.0
O O27 1 0.70631600 0.50000000 0.23992100 1.0
O O28 1 0.79368400 0.00000000 0.76007900 1.0
O O29 1 0.97471350 0.73184650 0.23031200 1.0
O O30 1 0.97471350 0.26815350 0.23031200 1.0
O O31 1 0.78395200 0.50000000 0.75616800 1.0
|
[
[
-0.6495662266966791,
2.4645728081341693,
1.7469460686737759
],
[
2.54962767627848,
0,
-1.2331572787084908
],
[
5.09925535255696,
0,
0.6236491925830188
],
[
4.449689125860281,
2.4645728081341693,
-3.809332238743206
],
[
1.9000614495818011,
2.4645728081341693,
-2.5761749600347157
],
[
0,
0,
0
],
[
1.9000614495818007,
2.4645728081341693,
0.5137887899652851
],
[
2.54962767627848,
0,
1.8568064712915096
],
[
3.4870024630263403,
1.3996407560306274,
0.8819522874112279
],
[
0.25650467248848696,
3.482737126630558,
3.4015230423589666
],
[
0.8589032971998136,
1.1971268083862425,
4.647018837773369
],
[
2.844736266977088,
3.9121840093023197,
-0.3765655374383893
],
[
0.9553866321865152,
1.0169616069660186,
1.4041431173689576
],
[
2.941219601963788,
3.7320188078820964,
-3.619441257842799
],
[
3.543618226675114,
1.4464084896377811,
-2.3739454624283964
],
[
0.3131204361372621,
3.5295048602377115,
0.14562529251934186
]
] |
[
[
5.09925535255696,
0,
-2.4663145574169816
],
[
-1.2991324533933584,
4.929145616268339,
-2.686035362652449
],
[
0,
0,
6.179927500000001
]
] |
[
3,
3,
3,
22,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.771613
| 0
| 0.062813
| 12
| 12
|
[
"Cu",
"Li",
"O",
"Ti"
] |
mp-983609
|
mp-983609
|
MgIn5
|
# generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08603115
_cell_length_b 9.08603115
_cell_length_c 5.51027900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.10199739
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg1 In5'
_cell_volume 162.26757830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.22200100 0.77799900 0.50000000 1
In In1 1 0.99962300 0.00037700 0.00000000 1
In In2 1 0.66944700 0.33055300 0.00000000 1
In In3 1 0.33184900 0.66815100 0.00000000 1
In In4 1 0.55919000 0.44081000 0.50000000 1
In In5 1 0.88573900 0.11426100 0.50000000 1
|
# generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29569000
_cell_length_b 17.87070999
_cell_length_c 5.51027900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg2 In10'
_cell_volume 324.53515628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.77799900 0.50000000 1.0
Mg Mg1 1 0.50000000 0.27799900 0.50000000 1.0
In In2 1 0.50000000 0.50037700 0.00000000 1.0
In In3 1 0.50000000 0.83055300 0.00000000 1.0
In In4 1 0.00000000 0.66815100 0.00000000 1.0
In In5 1 0.50000000 0.94081000 0.50000000 1.0
In In6 1 0.50000000 0.61426100 0.50000000 1.0
In In7 1 0.00000000 0.00037700 0.00000000 1.0
In In8 1 0.00000000 0.33055300 0.00000000 1.0
In In9 1 0.50000000 0.16815100 0.00000000 1.0
In In10 1 0.00000000 0.44081000 0.50000000 1.0
In In11 1 0.00000000 0.11426100 0.50000000 1.0
|
[
[
0.71951338054324,
2.7551394999999994,
3.9015244054874567
],
[
3.239814793621533,
3.137686938111585e-32,
8.481698413319931
],
[
2.1697022719020618,
3.137686938111585e-32,
2.6790681454102083
],
[
1.0755347760590888,
5.510279,
5.832032163983977
],
[
1.8123552923904573,
2.7551394999999994,
0.7413724756797548
],
[
2.8707125741279906,
2.7551394999999994,
6.4802605576592205
]
] |
[
[
3.2410366644440285,
0,
-0.5977072048091799
],
[
2.109648170175449e-15,
5.510279,
3.374072769879439e-16
],
[
0,
0,
9.086031149999998
]
] |
[
12,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | 0.036444
| 0
| 0.068048
| 38
| 38
|
[
"In",
"Mg"
] |
mp-1216812
|
mp-1216812
|
U2CuSi3
|
# generated using pymatgen
data_U2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47205542
_cell_length_b 7.47205542
_cell_length_c 7.47205542
_cell_angle_alpha 149.30689872
_cell_angle_beta 148.97805219
_cell_angle_gamma 44.20221265
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CuSi3
_chemical_formula_sum 'U2 Cu1 Si3'
_cell_volume 109.42514057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12999800 0.12999800 0.00000000 1
U U1 1 0.36747800 0.86747800 0.50000000 1
Cu Cu2 1 0.96028300 0.46028300 0.50000000 1
Si Si3 1 0.70763200 0.70763200 0.00000000 1
Si Si4 1 0.53845200 0.53845200 0.00000000 1
Si Si5 1 0.79615600 0.29615600 0.50000000 1
|
# generated using pymatgen
data_U2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95505800
_cell_length_b 3.99639800
_cell_length_c 13.84603799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CuSi3
_chemical_formula_sum 'U4 Cu2 Si6'
_cell_volume 218.85028077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.37000200 1.0
U U1 1 0.00000000 0.50000000 0.13252200 1.0
U U2 1 0.00000000 0.00000000 0.87000200 1.0
U U3 1 0.50000000 0.00000000 0.63252200 1.0
Cu Cu4 1 0.50000000 0.00000000 0.03971700 1.0
Cu Cu5 1 0.00000000 0.50000000 0.53971700 1.0
Si Si6 1 0.00000000 0.00000000 0.29236800 1.0
Si Si7 1 0.00000000 0.00000000 0.46154800 1.0
Si Si8 1 0.50000000 0.00000000 0.20384400 1.0
Si Si9 1 0.50000000 0.50000000 0.79236800 1.0
Si Si10 1 0.50000000 0.50000000 0.96154800 1.0
Si Si11 1 0.00000000 0.50000000 0.70384400 1.0
|
[
[
3.0630393920137315,
3.3405118702636467,
3.6888957689266606
],
[
0.31992150155868404,
2.4286694159357136,
1.1657141168699747
],
[
2.0468483884506705,
0.15249977580656282,
-0.013850665082475094
],
[
1.0293478646764853,
1.122593711836572,
3.750686753828278
],
[
1.6249844314210244,
1.7721873888754802,
5.921037766978378
],
[
2.624694722474085,
0.7826916509180702,
2.0916771794339364
]
] |
[
[
3.8140313611146897,
0,
-1.0467323171525653
],
[
-0.29330452139049257,
3.8396599895904227,
-1.0687284864950355
],
[
0,
0,
7.472055420000001
]
] |
[
92,
92,
29,
14,
14,
14
] |
[
1,
1,
1
] | -0.235603
| 0
| 0.030376
| 44
| 44
|
[
"Cu",
"Si",
"U"
] |
mp-1185905
|
mp-1185905
|
MgIn2
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05149701
_cell_length_b 6.05149701
_cell_length_c 8.17240126
_cell_angle_alpha 69.57215617
_cell_angle_beta 69.57215617
_cell_angle_gamma 32.95902209
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 151.65088082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.19411700 0.19411700 0.36083600 1
Mg Mg1 1 0.80588300 0.80588300 0.63916400 1
In In2 1 0.14066400 0.14066400 0.96676100 1
In In3 1 0.85933600 0.85933600 0.03323900 1
In In4 1 0.47222200 0.47222200 0.31282500 1
In In5 1 0.52777800 0.52777800 0.68717500 1
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60581800
_cell_length_b 3.43328600
_cell_length_c 8.17240126
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.34478142
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg4 In8'
_cell_volume 303.30176183
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.30588300 0.50000000 0.36083600 1.0
Mg Mg1 1 0.19411700 0.00000000 0.63916400 1.0
Mg Mg2 1 0.80588300 0.00000000 0.36083600 1.0
Mg Mg3 1 0.69411700 0.50000000 0.63916400 1.0
In In4 1 0.35933600 0.50000000 0.96676100 1.0
In In5 1 0.14066400 0.00000000 0.03323900 1.0
In In6 1 0.02777800 0.50000000 0.31282500 1.0
In In7 1 0.47222200 0.00000000 0.68717500 1.0
In In8 1 0.85933600 0.00000000 0.96676100 1.0
In In9 1 0.64066400 0.50000000 0.03323900 1.0
In In10 1 0.52777800 0.00000000 0.31282500 1.0
In In11 1 0.97222200 0.50000000 0.68717500 1.0
|
[
[
1.7166430004110715,
3.3065158529605556,
1.6567618544319787
],
[
5.911817082808888e-18,
2.098354396384056,
4.4035005704229135
],
[
1.716643000411071,
3.8843289118369912,
6.3828237735874565
],
[
-3.635797297111442e-16,
1.52054133750762,
-0.3225613487325622
],
[
1.7166430004110715,
0.30027297157258953,
2.4391894390341786
],
[
2.855028656126552e-17,
5.104597277772023,
3.621072985820714
]
] |
[
[
3.4332860008221435,
0,
2.1022813557321277e-16
],
[
-1.7166430004110718,
5.404870249344612,
-2.1121388351451067
],
[
0,
0,
8.17240126
]
] |
[
12,
12,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.022481
| 0
| 0.040726
| 12
| 12
|
[
"In",
"Mg"
] |
mp-1958
|
mp-1958
|
SrTe
|
# generated using pymatgen
data_SrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75469065
_cell_length_b 4.75469065
_cell_length_c 4.75469065
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTe
_chemical_formula_sum 'Sr1 Te1'
_cell_volume 76.00668652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72414800
_cell_length_b 6.72414800
_cell_length_c 6.72414800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTe
_chemical_formula_sum 'Sr4 Te4'
_cell_volume 304.02674636
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
Te Te6 1 0.50000000 0.50000000 0.50000000 1.0
Te Te7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.745121926690897,
1.9410943295470127,
4.754690649999999
]
] |
[
[
4.117682890036345,
0,
2.3773453249999994
],
[
1.3725609633454472,
3.882188659094026,
2.377345325
],
[
0,
0,
4.754690649999999
]
] |
[
38,
52
] |
[
1,
1,
1
] | -1.954096
| 2.0435
| 0
| 225
| 225
|
[
"Sr",
"Te"
] |
mp-1224360
|
mp-1224360
|
HfNb2VC4
|
# generated using pymatgen
data_HfNb2VC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43246514
_cell_length_b 10.43246514
_cell_length_c 10.43246505
_cell_angle_alpha 17.41386407
_cell_angle_beta 17.41386407
_cell_angle_gamma 17.41386529
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNb2VC4
_chemical_formula_sum 'Hf1 Nb2 V1 C4'
_cell_volume 88.74675770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00300700 0.00300700 0.00300700 1
Nb Nb1 1 0.49703100 0.49703100 0.49703100 1
Nb Nb2 1 0.24868000 0.24868000 0.24868000 1
V V3 1 0.75167100 0.75167100 0.75167100 1
C C4 1 0.87317400 0.87317400 0.87317400 1
C C5 1 0.62475000 0.62475000 0.62475000 1
C C6 1 0.38028400 0.38028400 0.38028400 1
C C7 1 0.12140300 0.12140300 0.12140300 1
|
# generated using pymatgen
data_HfNb2VC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15854188
_cell_length_b 3.15854188
_cell_length_c 30.81554469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNb2VC4
_chemical_formula_sum 'Hf3 Nb6 V3 C12'
_cell_volume 266.24027979
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00300700 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33634033 1.0
Hf Hf2 1 0.33333333 0.66666667 0.66967367 1.0
Nb Nb3 1 0.33333333 0.66666667 0.16369767 1.0
Nb Nb4 1 0.00000000 0.00000000 0.24868000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.49703100 1.0
Nb Nb6 1 0.66666667 0.33333333 0.58201333 1.0
Nb Nb7 1 0.66666667 0.33333333 0.83036433 1.0
Nb Nb8 1 0.33333333 0.66666667 0.91534667 1.0
V V9 1 0.66666667 0.33333333 0.08500433 1.0
V V10 1 0.33333333 0.66666667 0.41833767 1.0
V V11 1 0.00000000 0.00000000 0.75167100 1.0
C C12 1 0.66666667 0.33333333 0.20650733 1.0
C C13 1 0.33333333 0.66666667 0.29141667 1.0
C C14 1 0.33333333 0.66666667 0.04695067 1.0
C C15 1 0.00000000 0.00000000 0.12140300 1.0
C C16 1 0.33333333 0.66666667 0.53984067 1.0
C C17 1 0.00000000 0.00000000 0.62475000 1.0
C C18 1 0.00000000 0.00000000 0.38028400 1.0
C C19 1 0.66666667 0.33333333 0.45473633 1.0
C C20 1 0.00000000 0.00000000 0.87317400 1.0
C C21 1 0.66666667 0.33333333 0.95808333 1.0
C C22 1 0.66666667 0.33333333 0.71361733 1.0
C C23 1 0.33333333 0.66666667 0.78806967 1.0
|
[
[
0.013972324230733158,
0.008193065273519842,
10.341229324394718
],
[
2.309503919097283,
1.3542425759770003,
5.784456560485944
],
[
1.1555163251409115,
0.6775694952507196,
2.8872371672193373
],
[
3.4927139763350254,
2.048051069907526,
8.49086069657543
],
[
4.0572897365634155,
2.3791059451747296,
4.8043244916474155
],
[
2.9029629408548523,
1.7022339639612643,
1.9093199996010195
],
[
1.767027385354216,
1.036146203683146,
9.32669043386134
],
[
0.56411110029388,
0.3307824088464014,
6.748962956332553
]
] |
[
[
3.122141416277949,
0,
0.478141272159681
],
[
1.5244579288278557,
2.7246642080212307,
0.47814127215968094
],
[
0,
0,
10.43246505
]
] |
[
72,
41,
41,
23,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.537381
| 0
| 0.075977
| 160
| 160
|
[
"C",
"Hf",
"Nb",
"V"
] |
mp-759901
|
mp-759901
|
Li3CuF6
|
# generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20453800
_cell_length_b 5.03640800
_cell_length_c 9.04445746
_cell_angle_alpha 56.66271300
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuF6
_chemical_formula_sum 'Li6 Cu2 F12'
_cell_volume 198.06421457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95357900 0.26583500 0.24259800 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.04642100 0.73416500 0.75740200 1
Li Li3 1 0.54642100 0.26583500 0.74259800 1
Li Li4 1 0.00000000 0.50000000 0.50000000 1
Li Li5 1 0.45357900 0.73416500 0.25740200 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.17900700 0.61895100 0.06264200 1
F F9 1 0.19054100 0.24987300 0.42085200 1
F F10 1 0.42645000 0.90196200 0.73583100 1
F F11 1 0.57355000 0.09803800 0.26416900 1
F F12 1 0.80945900 0.75012700 0.57914800 1
F F13 1 0.82099300 0.38104900 0.93735800 1
F F14 1 0.32099300 0.61895100 0.56264200 1
F F15 1 0.30945900 0.24987300 0.92085200 1
F F16 1 0.07355000 0.90196200 0.23583100 1
F F17 1 0.92645000 0.09803800 0.76416900 1
F F18 1 0.69054100 0.75012700 0.07914800 1
F F19 1 0.67900700 0.38104900 0.43735800 1
|
# generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640800
_cell_length_b 5.20453800
_cell_length_c 9.04445746
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.33728700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuF6
_chemical_formula_sum 'Li6 Cu2 F12'
_cell_volume 198.06421451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26583500 0.54642100 0.25740200 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.73416500 0.45357900 0.74259800 1.0
Li Li3 1 0.26583500 0.95357900 0.75740200 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.73416500 0.04642100 0.24259800 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.61895100 0.32099300 0.43735800 1.0
F F9 1 0.24987300 0.30945900 0.07914800 1.0
F F10 1 0.90196200 0.07355000 0.76416900 1.0
F F11 1 0.09803800 0.92645000 0.23583100 1.0
F F12 1 0.75012700 0.69054100 0.92085200 1.0
F F13 1 0.38104900 0.67900700 0.56264200 1.0
F F14 1 0.61895100 0.17900700 0.93735800 1.0
F F15 1 0.24987300 0.19054100 0.57914800 1.0
F F16 1 0.90196200 0.42645000 0.26416900 1.0
F F17 1 0.09803800 0.57355000 0.73583100 1.0
F F18 1 0.75012700 0.80945900 0.42085200 1.0
F F19 1 0.38104900 0.82099300 0.06264200 1.0
|
[
[
2.560578720677936,
4.962938141502,
5.745615171639079
],
[
2.5181083059891236,
2.602269,
7.578431394587436
],
[
2.4756378913003103,
0.241599858498,
1.8547694670044343
],
[
0.04247041468881194,
2.8438688584980003,
1.9454228523173225
],
[
-3.186860401370384e-16,
5.204538,
3.7782390752656783
],
[
4.993746197289434,
2.3606691415020005,
5.65496178632619
],
[
2.5181083059891236,
2.602269,
3.8001923193217566
],
[
0,
0,
0
],
[
3.4326499892080893,
0.9316487337660002,
7.113051601177601
],
[
3.3779163870691105,
0.9916778750579999,
4.4057683871629605
],
[
3.2120637016034426,
2.2194752301,
2.0241905273202345
],
[
1.8241529103748044,
2.9850627699000003,
5.57619411132328
],
[
1.658300224909137,
4.212860124942001,
3.194616251480553
],
[
1.603566622770157,
4.272889266234,
0.48733303746591344
],
[
0.9145416832189663,
1.670620266234,
3.3128592818558436
],
[
0.8598080810799862,
1.610591124942,
0.6055760678412038
],
[
0.6939553956143188,
0.3827937699,
5.780476358529834
],
[
4.342261216363928,
4.8217442301,
1.8199082801136786
],
[
4.176408530898261,
3.593946875058,
6.99480857080231
],
[
4.1216749287592815,
3.533917733766,
4.287525356787668
]
] |
[
[
5.036216611978247,
0,
0.04390648811215591
],
[
-3.186860401370384e-16,
5.204538,
3.186860401370384e-16
],
[
0,
0,
7.556478150531357
]
] |
[
3,
3,
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.588849
| 0.8084
| 0.022638
| 14
| 14
|
[
"Cu",
"F",
"Li"
] |
mp-1188985
|
mp-1188985
|
PrMn7O12
|
# generated using pymatgen
data_PrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54894233
_cell_length_b 6.54894233
_cell_length_c 7.57611369
_cell_angle_alpha 54.92291620
_cell_angle_beta 54.92291620
_cell_angle_gamma 70.42794674
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMn7O12
_chemical_formula_sum 'Pr1 Mn7 O12'
_cell_volume 217.61437298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.68511800 0.29974800 0.83364600 1
O O9 1 0.70025200 0.31488200 0.16635400 1
O O10 1 0.31488200 0.70025200 0.16635400 1
O O11 1 0.29974800 0.68511800 0.83364600 1
O O12 1 0.17132400 0.17132400 0.13331000 1
O O13 1 0.82867600 0.82867600 0.86669000 1
O O14 1 0.82229600 0.82229600 0.48681200 1
O O15 1 0.17770400 0.17770400 0.51318800 1
O O16 1 0.13294100 0.48258100 0.68785300 1
O O17 1 0.51741900 0.86705900 0.31214700 1
O O18 1 0.86705900 0.51741900 0.31214700 1
O O19 1 0.48258100 0.13294100 0.68785300 1
|
# generated using pymatgen
data_PrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70102800
_cell_length_b 7.55265400
_cell_length_c 7.57611369
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.70014646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMn7O12
_chemical_formula_sum 'Pr2 Mn14 O24'
_cell_volume 435.22874582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn12 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn13 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn14 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn15 1 0.25000000 0.25000000 0.50000000 1.0
O O16 1 0.00756700 0.30731500 0.83364600 1.0
O O17 1 0.49243300 0.80731500 0.16635400 1.0
O O18 1 0.49243300 0.19268500 0.16635400 1.0
O O19 1 0.00756700 0.69268500 0.83364600 1.0
O O20 1 0.82867600 0.00000000 0.13331000 1.0
O O21 1 0.67132400 0.50000000 0.86669000 1.0
O O22 1 0.67770400 0.50000000 0.48681200 1.0
O O23 1 0.82229600 0.00000000 0.51318800 1.0
O O24 1 0.19223900 0.67482000 0.68785300 1.0
O O25 1 0.80776100 0.67482000 0.31214700 1.0
O O26 1 0.30776100 0.82518000 0.31214700 1.0
O O27 1 0.69223900 0.82518000 0.68785300 1.0
O O28 1 0.50756700 0.80731500 0.83364600 1.0
O O29 1 0.99243300 0.30731500 0.16635400 1.0
O O30 1 0.99243300 0.69268500 0.16635400 1.0
O O31 1 0.50756700 0.19268500 0.83364600 1.0
O O32 1 0.32867600 0.50000000 0.13331000 1.0
O O33 1 0.17132400 0.00000000 0.86669000 1.0
O O34 1 0.17770400 0.00000000 0.48681200 1.0
O O35 1 0.32229600 0.50000000 0.51318800 1.0
O O36 1 0.69223900 0.17482000 0.68785300 1.0
O O37 1 0.30776100 0.17482000 0.31214700 1.0
O O38 1 0.80776100 0.32518000 0.31214700 1.0
O O39 1 0.19223900 0.32518000 0.68785300 1.0
|
[
[
0,
0,
0
],
[
-1.5412937879378241,
2.6743761948161224,
2.195791449299424
],
[
0.010275091768662379,
5.348752389632244,
0.027614431819516474
],
[
1.5515688797064864,
2.674376194816122,
4.409074509508492
],
[
0.010275091768662037,
5.348752389632245,
3.316240195313716
],
[
-1.5412937879378241,
2.6743761948161224,
5.484417212793623
],
[
1.5515688797064864,
2.674376194816122,
1.1204487460142918
],
[
0,
0,
3.288625763494199
],
[
2.732431076274972,
2.774740184655182,
2.843231468808253
],
[
1.5665628814829766,
4.635260913369642,
-2.2734347312321335
],
[
0.37070668313799954,
2.5740122049770626,
-0.6023339767796685
],
[
1.5365748779299946,
0.7134914762626038,
4.514332223260717
],
[
4.186901144356331,
1.6294118354632294,
-1.5712369558530186
],
[
-1.0837633849433579,
3.719340554169015,
3.8121344478816024
],
[
0.14637565457835852,
1.6533421536544448,
2.1440919124828763
],
[
2.9567621048346138,
3.6954102359778007,
0.09680557954570738
],
[
0.6704424305064256,
4.390223868895809,
1.6173930060409991
],
[
-1.7348733331702542,
4.437143124857663,
-0.0460013176186154
],
[
2.432695328906546,
0.9585285207364359,
0.623504485987586
],
[
4.838011092583226,
0.9116092647745819,
2.2868988096472007
]
] |
[
[
6.185725335288621,
0,
-2.1506854065702634
],
[
-3.0825875758756482,
5.348752389632245,
-2.1856686283895512
],
[
0,
0,
6.577251526988399
]
] |
[
59,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.235313
| 1.0314
| 0.024852
| 12
| 12
|
[
"Mn",
"O",
"Pr"
] |
mp-1207413
|
mp-1207413
|
Zr5Sn3C
|
# generated using pymatgen
data_Zr5Sn3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50811052
_cell_length_b 8.50811052
_cell_length_c 5.86739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3C
_chemical_formula_sum 'Zr10 Sn6 C2'
_cell_volume 367.82548465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.50000000 1
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1
Zr Zr2 1 0.66666700 0.33333300 0.00000000 1
Zr Zr3 1 0.33333300 0.66666700 0.00000000 1
Zr Zr4 1 0.21783200 0.00000000 0.75000000 1
Zr Zr5 1 0.78216800 0.00000000 0.25000000 1
Zr Zr6 1 0.00000000 0.21783200 0.75000000 1
Zr Zr7 1 0.00000000 0.78216800 0.25000000 1
Zr Zr8 1 0.78216800 0.78216800 0.75000000 1
Zr Zr9 1 0.21783200 0.21783200 0.25000000 1
Sn Sn10 1 0.59711700 0.00000000 0.75000000 1
Sn Sn11 1 0.40288300 0.00000000 0.25000000 1
Sn Sn12 1 0.00000000 0.59711700 0.75000000 1
Sn Sn13 1 0.00000000 0.40288300 0.25000000 1
Sn Sn14 1 0.40288300 0.40288300 0.75000000 1
Sn Sn15 1 0.59711700 0.59711700 0.25000000 1
C C16 1 0.00000000 0.00000000 0.50000000 1
C C17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr5Sn3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50811052
_cell_length_b 8.50811052
_cell_length_c 5.86739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3C
_chemical_formula_sum 'Zr10 Sn6 C2'
_cell_volume 367.82549957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr3 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr4 1 0.21783200 0.00000000 0.75000000 1.0
Zr Zr5 1 0.78216800 0.00000000 0.25000000 1.0
Zr Zr6 1 0.00000000 0.21783200 0.75000000 1.0
Zr Zr7 1 0.00000000 0.78216800 0.25000000 1.0
Zr Zr8 1 0.78216800 0.78216800 0.75000000 1.0
Zr Zr9 1 0.21783200 0.21783200 0.25000000 1.0
Sn Sn10 1 0.59711700 0.00000000 0.75000000 1.0
Sn Sn11 1 0.40288300 0.00000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.59711700 0.75000000 1.0
Sn Sn13 1 0.00000000 0.40288300 0.25000000 1.0
Sn Sn14 1 0.40288300 0.40288300 0.75000000 1.0
Sn Sn15 1 0.59711700 0.59711700 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.933695000000002,
4.912159698549446,
3.4722011602904847e-7
],
[
2.933695000000001,
2.456079849274723,
4.254055433610059
],
[
9.403270432998424e-16,
2.456079849274723,
4.254055433610059
],
[
5.867390000000002,
4.912159698549446,
3.472201164731377e-7
],
[
1.4668475000000023,
5.763201190642534,
3.327386301980377
],
[
4.400542500000001,
1.6050383571816345,
0.9266694788497992
],
[
1.4668475,
2.4167602054273544e-17,
1.85333873079264
],
[
4.400542500000003,
7.368239547824168,
2.4007170500375343
],
[
1.4668475000000007,
1.6050383571816345,
7.5814412680571595
],
[
4.400542500000002,
5.763201190642534,
5.180725032773017
],
[
1.4668475000000012,
2.9685384537460444,
1.7138867551482038
],
[
4.400542500000002,
4.399701094078124,
2.5401690256819722
],
[
1.466847500000003,
7.368239547824168,
0.8262826902010155
],
[
4.4005425,
1.764577108765595e-16,
3.4277730906291604
],
[
1.4668475000000019,
4.399701094078124,
5.967942116311132
],
[
4.400542500000001,
2.9685384537460444,
6.794224184519044
],
[
2.933695,
0,
1.7963700957122973e-16
],
[
0,
0,
0
]
] |
[
[
5.86739,
0,
3.5927401914245947e-16
],
[
2.820981129899527e-15,
7.368239547824168,
-4.254054739169825
],
[
0,
0,
8.50811052
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
6,
6
] |
[
1,
1,
1
] | -0.676161
| 0
| 0
| 193
| 193
|
[
"C",
"Sn",
"Zr"
] |
mp-1208676
|
mp-1208676
|
SrBrCl
|
# generated using pymatgen
data_SrBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83463800
_cell_length_b 7.73222800
_cell_length_c 10.07319500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBrCl
_chemical_formula_sum 'Sr4 Br4 Cl4'
_cell_volume 376.56144693
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.72666000 0.91818900 1
Sr Sr1 1 0.75000000 0.27334000 0.08181100 1
Sr Sr2 1 0.75000000 0.77334000 0.41818900 1
Sr Sr3 1 0.25000000 0.22666000 0.58181100 1
Br Br4 1 0.25000000 0.63626300 0.60381400 1
Br Br5 1 0.75000000 0.36373700 0.39618600 1
Br Br6 1 0.75000000 0.86373700 0.10381400 1
Br Br7 1 0.25000000 0.13626300 0.89618600 1
Cl Cl8 1 0.25000000 0.48449600 0.14134400 1
Cl Cl9 1 0.75000000 0.51550400 0.85865600 1
Cl Cl10 1 0.75000000 0.01550400 0.64134400 1
Cl Cl11 1 0.25000000 0.98449600 0.35865600 1
|
# generated using pymatgen
data_SrBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83463800
_cell_length_b 7.73222800
_cell_length_c 10.07319500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBrCl
_chemical_formula_sum 'Sr4 Br4 Cl4'
_cell_volume 376.56144693
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.22666000 0.41818900 1.0
Sr Sr1 1 0.75000000 0.77334000 0.58181100 1.0
Sr Sr2 1 0.75000000 0.27334000 0.91818900 1.0
Sr Sr3 1 0.25000000 0.72666000 0.08181100 1.0
Br Br4 1 0.25000000 0.13626300 0.10381400 1.0
Br Br5 1 0.75000000 0.86373700 0.89618600 1.0
Br Br6 1 0.75000000 0.36373700 0.60381400 1.0
Br Br7 1 0.25000000 0.63626300 0.39618600 1.0
Cl Cl8 1 0.25000000 0.98449600 0.64134400 1.0
Cl Cl9 1 0.75000000 0.01550400 0.35865600 1.0
Cl Cl10 1 0.75000000 0.51550400 0.14134400 1.0
Cl Cl11 1 0.25000000 0.48449600 0.85865600 1.0
|
[
[
1.2086594999999996,
5.61870079848,
9.249096843855002
],
[
3.6259785,
2.11352720152,
0.8240981561450003
],
[
3.6259784999999995,
5.979641201520001,
4.212499343855001
],
[
1.2086595,
1.75258679848,
5.860695656145
],
[
1.2086594999999998,
4.919730583964,
6.08233616573
],
[
3.6259785,
2.812497416036,
3.9908588342700004
],
[
3.6259784999999995,
6.6786114160359995,
1.0457386657300007
],
[
1.2086595,
1.053616583964,
9.027456334270001
],
[
1.2086594999999998,
3.746233537088,
1.4237856740800003
],
[
3.6259784999999995,
3.9859944629119997,
8.64940932592
],
[
3.6259785,
0.11988046291200001,
6.46038317408
],
[
1.2086594999999996,
7.6123475370880005,
3.61281182592
]
] |
[
[
4.834638,
0,
2.9603619758680805e-16
],
[
-4.73462413523877e-16,
7.732228,
4.73462413523877e-16
],
[
0,
0,
10.073195
]
] |
[
38,
38,
38,
38,
35,
35,
35,
35,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.662977
| 4.734
| 0.036888
| 62
| 62
|
[
"Br",
"Cl",
"Sr"
] |
mp-864921
|
mp-864921
|
MgZrIr2
|
# generated using pymatgen
data_MgZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55218941
_cell_length_b 4.55218941
_cell_length_c 4.55218941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrIr2
_chemical_formula_sum 'Mg1 Zr1 Ir2'
_cell_volume 66.70309325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43776800
_cell_length_b 6.43776800
_cell_length_c 6.43776800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrIr2
_chemical_formula_sum 'Mg4 Zr4 Ir8'
_cell_volume 266.81237327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6282077812656635,
1.8584235445002015,
4.5521894099999995
],
[
0,
0,
0
],
[
3.9423116718984947,
2.7876353167503023,
6.828284115000001
],
[
1.3141038906328315,
0.9292117722501003,
2.2760947049999993
]
] |
[
[
3.9423116718984956,
0,
2.2760947050000007
],
[
1.314103890632831,
3.716847089000403,
2.2760947050000007
],
[
0,
0,
4.55218941
]
] |
[
12,
40,
77,
77
] |
[
1,
1,
1
] | -0.752022
| 0
| 0
| 225
| 225
|
[
"Mg",
"Zr",
"Ir"
] |
mp-556892
|
mp-556892
|
InBiO3
|
# generated using pymatgen
data_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71046200
_cell_length_b 6.05481900
_cell_length_c 8.41845500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiO3
_chemical_formula_sum 'In4 Bi4 O12'
_cell_volume 291.07493270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99951000 0.50058200 0.51519700 1
In In1 1 0.00049000 0.49941800 0.01519700 1
In In2 1 0.49951000 0.99941800 0.01519700 1
In In3 1 0.50049000 0.00058200 0.51519700 1
Bi Bi4 1 0.99832200 0.93883100 0.79302700 1
Bi Bi5 1 0.50167800 0.43883100 0.79302700 1
Bi Bi6 1 0.49832200 0.56116900 0.29302700 1
Bi Bi7 1 0.00167800 0.06116900 0.29302700 1
O O8 1 0.80221800 0.79293500 0.43491900 1
O O9 1 0.11629400 0.44912700 0.25761300 1
O O10 1 0.88370600 0.55087300 0.75761300 1
O O11 1 0.15916700 0.16188800 0.52894300 1
O O12 1 0.65916700 0.33811200 0.02894300 1
O O13 1 0.34083300 0.66188800 0.52894300 1
O O14 1 0.84083300 0.83811200 0.02894300 1
O O15 1 0.61629400 0.05087300 0.75761300 1
O O16 1 0.19778200 0.20706500 0.93491900 1
O O17 1 0.69778200 0.29293500 0.43491900 1
O O18 1 0.38370600 0.94912700 0.25761300 1
O O19 1 0.30221800 0.70706500 0.93491900 1
|
# generated using pymatgen
data_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71046200
_cell_length_b 6.05481900
_cell_length_c 8.41845500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiO3
_chemical_formula_sum 'In4 Bi4 O12'
_cell_volume 291.07493270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99951000 0.50058200 0.48480300 1.0
In In1 1 0.00049000 0.49941800 0.98480300 1.0
In In2 1 0.49951000 0.99941800 0.98480300 1.0
In In3 1 0.50049000 0.00058200 0.48480300 1.0
Bi Bi4 1 0.99832200 0.93883100 0.20697300 1.0
Bi Bi5 1 0.50167800 0.43883100 0.20697300 1.0
Bi Bi6 1 0.49832200 0.56116900 0.70697300 1.0
Bi Bi7 1 0.00167800 0.06116900 0.70697300 1.0
O O8 1 0.80221800 0.79293500 0.56508100 1.0
O O9 1 0.11629400 0.44912700 0.74238700 1.0
O O10 1 0.88370600 0.55087300 0.24238700 1.0
O O11 1 0.15916700 0.16188800 0.47105700 1.0
O O12 1 0.65916700 0.33811200 0.97105700 1.0
O O13 1 0.34083300 0.66188800 0.47105700 1.0
O O14 1 0.84083300 0.83811200 0.97105700 1.0
O O15 1 0.61629400 0.05087300 0.24238700 1.0
O O16 1 0.19778200 0.20706500 0.06508100 1.0
O O17 1 0.69778200 0.29293500 0.56508100 1.0
O O18 1 0.38370600 0.94912700 0.74238700 1.0
O O19 1 0.30221800 0.70706500 0.06508100 1.0
|
[
[
5.70766387362,
3.030933404658,
4.3371627606350005
],
[
0.0027981263799998148,
3.023885595342,
0.1279352606350002
],
[
2.8524328736199993,
6.051295095342001,
0.12793526063500055
],
[
2.85802912638,
0.0035239046580000004,
4.3371627606350005
],
[
5.700879844764,
5.684451776589,
6.676062113285001
],
[
2.8648131552359994,
2.6570422765890003,
6.676062113285001
],
[
2.845648844764,
3.3977767234110003,
2.466834613285
],
[
0.009582155235999977,
0.37036722341100003,
2.4668346132849996
],
[
4.581035404715999,
4.801077903765,
3.6613460301450007
],
[
0.6640924678279998,
2.7193826930130003,
2.168703447915
],
[
5.046369532172,
3.335436306987,
6.377930947915
],
[
0.9089171051539998,
0.9802025382720001,
4.452882843065001
],
[
3.7641481051539993,
2.047206961728,
0.24365534306500036
],
[
1.9463138948459997,
4.007612038272001,
4.452882843065001
],
[
4.801544894846,
5.074616461728,
0.2436553430650006
],
[
3.519323467828,
0.308026806987,
6.377930947915
],
[
1.129426595284,
1.253741096235,
7.870573530144999
],
[
3.9846575952839998,
1.7736684037650001,
3.6613460301450003
],
[
2.1911385321719994,
5.746792193013,
2.1687034479150005
],
[
1.7258044047159997,
4.281150596235,
7.870573530144999
]
] |
[
[
5.710462,
0,
3.496649504976296e-16
],
[
-3.7075073538832893e-16,
6.054819,
3.7075073538832893e-16
],
[
0,
0,
8.418455
]
] |
[
49,
49,
49,
49,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.790452
| 2.755
| 0.028943
| 33
| 33
|
[
"Bi",
"In",
"O"
] |
mp-1186546
|
mp-1186546
|
Pm3Zn
|
# generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03036552
_cell_length_b 7.03036552
_cell_length_c 5.33851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Zn
_chemical_formula_sum 'Pm6 Zn2'
_cell_volume 228.51107572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17652900 0.35305800 0.25000000 1
Pm Pm1 1 0.64694200 0.82347100 0.25000000 1
Pm Pm2 1 0.17652900 0.82347100 0.25000000 1
Pm Pm3 1 0.82347100 0.64694200 0.75000000 1
Pm Pm4 1 0.35305800 0.17652900 0.75000000 1
Pm Pm5 1 0.82347100 0.17652900 0.75000000 1
Zn Zn6 1 0.33333300 0.66666700 0.75000000 1
Zn Zn7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03036552
_cell_length_b 7.03036552
_cell_length_c 5.33851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Zn
_chemical_formula_sum 'Pm6 Zn2'
_cell_volume 228.51106531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17652900 0.35305800 0.25000000 1.0
Pm Pm1 1 0.64694200 0.82347100 0.25000000 1.0
Pm Pm2 1 0.17652900 0.82347100 0.25000000 1.0
Pm Pm3 1 0.82347100 0.64694200 0.75000000 1.0
Pm Pm4 1 0.35305800 0.17652900 0.75000000 1.0
Pm Pm5 1 0.82347100 0.17652900 0.75000000 1.0
Zn Zn6 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.003889250000002,
5.013682938387646,
-1.6535880623286603
],
[
4.003889250000001,
2.1495849530357054,
-1.6920317736406253e-7
],
[
4.003889250000002,
5.013682938387644,
1.6535872730311012
],
[
1.334629750000001,
1.0747924765178536,
5.1687703430782905
],
[
1.3346297500000015,
3.9388904618697937,
3.5151824499528073
],
[
1.3346297500000004,
1.0747924765178536,
1.8615950077185295
],
[
1.3346297500000015,
4.058983609936999,
-3.1950024531320844e-7
],
[
4.003889250000001,
2.029491804968501,
3.5151826002498754
]
] |
[
[
5.338519,
0,
3.2689001027686643e-16
],
[
2.331014639769346e-15,
6.088475414905498,
-3.515183239250369
],
[
0,
0,
7.03036552
]
] |
[
61,
61,
61,
61,
61,
61,
30,
30
] |
[
1,
1,
1
] | -0.043666
| 0
| 0.063399
| 194
| 194
|
[
"Pm",
"Zn"
] |
mp-950217
|
mp-950217
|
BiI4
|
# generated using pymatgen
data_BiI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22145818
_cell_length_b 9.22145818
_cell_length_c 9.22145818
_cell_angle_alpha 123.65831244
_cell_angle_beta 120.87615029
_cell_angle_gamma 86.13401406
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiI4
_chemical_formula_sum 'Bi2 I8'
_cell_volume 533.72253283
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.50000000 1
Bi Bi1 1 0.00000000 0.50000000 0.00000000 1
I I2 1 0.22729300 0.79088800 0.06359500 1
I I3 1 0.22729300 0.16369700 0.43640500 1
I I4 1 0.21213400 0.71978600 0.49234800 1
I I5 1 0.72743700 0.71978600 0.00765200 1
I I6 1 0.27256300 0.28021400 0.99234800 1
I I7 1 0.77270700 0.83630300 0.56359500 1
I I8 1 0.78786600 0.28021400 0.50765200 1
I I9 1 0.77270700 0.20911200 0.93640500 1
|
# generated using pymatgen
data_BiI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70694200
_cell_length_b 9.09907000
_cell_length_c 13.47357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiI4
_chemical_formula_sum 'Bi4 I16'
_cell_volume 1067.44506462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.75000000 0.25000000 0.25000000 1.0
Bi Bi1 1 0.25000000 0.25000000 0.25000000 1.0
Bi Bi2 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi3 1 0.75000000 0.75000000 0.75000000 1.0
I I4 1 0.18640500 0.25000000 0.02270700 1.0
I I5 1 0.81359500 0.25000000 0.02270700 1.0
I I6 1 0.00000000 0.49234800 0.28021400 1.0
I I7 1 0.00000000 0.00765200 0.28021400 1.0
I I8 1 0.50000000 0.49234800 0.21978600 1.0
I I9 1 0.68640500 0.25000000 0.47729300 1.0
I I10 1 0.50000000 0.00765200 0.21978600 1.0
I I11 1 0.31359500 0.25000000 0.47729300 1.0
I I12 1 0.68640500 0.75000000 0.52270700 1.0
I I13 1 0.31359500 0.75000000 0.52270700 1.0
I I14 1 0.50000000 0.99234800 0.78021400 1.0
I I15 1 0.50000000 0.50765200 0.78021400 1.0
I I16 1 0.00000000 0.99234800 0.71978600 1.0
I I17 1 0.18640500 0.75000000 0.97729300 1.0
I I18 1 0.00000000 0.50765200 0.71978600 1.0
I I19 1 0.81359500 0.75000000 0.97729300 1.0
|
[
[
3.837775392534278,
0,
2.5554457102099826
],
[
-2.4041223820683952,
7.540608396888754,
0.12157600867690821
],
[
4.561396279173481,
5.826680892534718,
-6.487691910393706
],
[
-0.2526324177136682,
5.826680892534719,
-3.909576322994523
],
[
0.25667050301650285,
5.940988975223155,
0.4792739293623824
],
[
1.4955296544142782,
2.0552908464811885,
2.7925530905188354
],
[
3.775898748585883,
5.485317550407564,
-2.170814751421962
],
[
5.524060820713829,
1.7139275043540343,
4.531314662091397
],
[
5.014757899983659,
1.5996194216655992,
0.14246440973449115
],
[
0.7100321238266806,
1.7139275043540352,
7.109430249490578
]
] |
[
[
7.675550785068556,
0,
-4.110566759580036
],
[
-2.4041223820683957,
7.540608396888754,
-4.489153081323092
],
[
0,
0,
9.22145818
]
] |
[
83,
83,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.565526
| 0.4677
| 0.047584
| 74
| 74
|
[
"Bi",
"I"
] |
mp-20031
|
mp-20031
|
NdCoO3
|
# generated using pymatgen
data_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80194500
_cell_length_b 3.80194500
_cell_length_c 3.80194500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoO3
_chemical_formula_sum 'Nd1 Co1 O3'
_cell_volume 54.95630053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 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_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80194500
_cell_length_b 3.80194500
_cell_length_c 3.80194500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoO3
_chemical_formula_sum 'Nd1 Co1 O3'
_cell_volume 54.95630053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 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
],
[
1.9009724999999997,
1.9009725,
1.9009725000000002
],
[
-1.164009943696071e-16,
1.9009725,
1.9009725000000002
],
[
1.9009725,
0,
1.9009725000000002
],
[
1.9009724999999997,
1.9009725,
2.328019887392142e-16
]
] |
[
[
3.801945,
0,
2.328019887392142e-16
],
[
-2.328019887392142e-16,
3.801945,
2.328019887392142e-16
],
[
0,
0,
3.801945
]
] |
[
60,
27,
8,
8,
8
] |
[
1,
1,
1
] | -2.447831
| 0.0004
| 0.078159
| 221
| 221
|
[
"Co",
"Nd",
"O"
] |
mp-867761
|
mp-867761
|
Sc2CoRu
|
# generated using pymatgen
data_Sc2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48810998
_cell_length_b 4.48810998
_cell_length_c 4.48810998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CoRu
_chemical_formula_sum 'Sc2 Co1 Ru1'
_cell_volume 63.92569723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34714600
_cell_length_b 6.34714600
_cell_length_c 6.34714600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CoRu
_chemical_formula_sum 'Sc8 Co4 Ru4'
_cell_volume 255.70278928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.8868172576584685,
2.7483948401232032,
6.7321649699999995
],
[
1.2956057525528226,
0.9161316133744011,
2.2440549899999995
],
[
2.591211505105646,
1.8322632267488017,
4.488109979999999
],
[
0,
0,
0
]
] |
[
[
3.886817257658469,
0,
2.2440549899999995
],
[
1.2956057525528217,
3.6645264534976043,
2.24405499
],
[
0,
0,
4.488109979999999
]
] |
[
21,
21,
27,
44
] |
[
1,
1,
1
] | -0.47758
| 0
| 0
| 225
| 225
|
[
"Sc",
"Co",
"Ru"
] |
mp-1104034
|
mp-1104034
|
Ni(CO2)2
|
# generated using pymatgen
data_Ni(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72031006
_cell_length_b 5.08677100
_cell_length_c 5.36429482
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.96935427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(CO2)2
_chemical_formula_sum 'Ni2 C4 O8'
_cell_volume 142.62902240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
C C2 1 0.41082900 0.37951300 0.95594800 1
C C3 1 0.08917100 0.87951300 0.54405200 1
C C4 1 0.58917100 0.62048700 0.04405200 1
C C5 1 0.91082900 0.12048700 0.45594800 1
O O6 1 0.67855800 0.70744600 0.87739400 1
O O7 1 0.82144200 0.20744600 0.62260600 1
O O8 1 0.32144200 0.29255400 0.12260600 1
O O9 1 0.17855800 0.79255400 0.37739400 1
O O10 1 0.36627900 0.28432400 0.72385000 1
O O11 1 0.13372100 0.78432400 0.77615000 1
O O12 1 0.63372100 0.71567600 0.27615000 1
O O13 1 0.86627900 0.21567600 0.22385000 1
|
# generated using pymatgen
data_Ni(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36429482
_cell_length_b 5.08677100
_cell_length_c 6.04696782
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.18558577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(CO2)2
_chemical_formula_sum 'Ni2 C4 O8'
_cell_volume 142.62902237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
C C2 1 0.45488100 0.62048700 0.41082900 1.0
C C3 1 0.54511900 0.12048700 0.08917100 1.0
C C4 1 0.54511900 0.37951300 0.58917100 1.0
C C5 1 0.45488100 0.87951300 0.91082900 1.0
O O6 1 0.80116400 0.29255400 0.67855800 1.0
O O7 1 0.19883600 0.79255400 0.82144200 1.0
O O8 1 0.19883600 0.70744600 0.32144200 1.0
O O9 1 0.80116400 0.20744600 0.17855800 1.0
O O10 1 0.64242900 0.71567600 0.36627900 1.0
O O11 1 0.35757100 0.21567600 0.13372100 1.0
O O12 1 0.35757100 0.28432400 0.63372100 1.0
O O13 1 0.64242900 0.78432400 0.86627900 1.0
|
[
[
2.5433855,
2.450846735866798,
1.7705381219718777
],
[
0,
0,
0
],
[
1.9304957225229995,
4.685764070916789,
0.26683505364840376
],
[
4.473881222523,
2.6667761366836062,
-0.6755307477327723
],
[
3.1562752774770004,
0.21592940081680873,
3.274241190295351
],
[
0.6128897774769998,
2.2349173350499902,
4.216606991676528
],
[
3.598615796866,
4.300716441938228,
1.969515478888627
],
[
1.0552302968659997,
3.051823765662167,
3.3420988870270056
],
[
1.4881552031339997,
0.6009770297953695,
1.5715607650551282
],
[
4.031540703134,
1.8498697060714289,
0.19897735691674956
],
[
1.4462910778040001,
3.548090819514364,
0.5177910507144269
],
[
3.989676577804,
3.8044493880860304,
-0.926486744798795
],
[
3.6404799221959996,
1.3536026522192328,
3.023285193229328
],
[
1.097094422196,
1.0972440836475656,
4.46756298874255
]
] |
[
[
5.086771,
0,
3.1147489115727903e-16
],
[
-3.0014216102800127e-16,
4.901693471733596,
-2.179233816056246
],
[
0,
0,
5.720310060000001
]
] |
[
28,
28,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.485387
| 3.2399
| 0.076111
| 14
| 14
|
[
"C",
"Ni",
"O"
] |
mp-5777
|
mp-5777
|
BaTiO3
|
# generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12278815
_cell_length_b 4.12278815
_cell_length_c 3.98753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.48824126
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiO3
_chemical_formula_sum 'Ba1 Ti1 O3'
_cell_volume 67.77512749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99252100 0.00747900 0.00000000 1
Ti Ti1 1 0.47548600 0.52451400 0.50000000 1
O O2 1 0.50961200 0.97298700 0.50000000 1
O O3 1 0.02701300 0.49038800 0.50000000 1
O O4 1 0.51546800 0.48453200 0.00000000 1
|
# generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80560799
_cell_length_b 5.85529199
_cell_length_c 3.98753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiO3
_chemical_formula_sum 'Ba2 Ti2 O6'
_cell_volume 135.55025471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49252100 0.00000000 1.0
Ba Ba1 1 0.00000000 0.99252100 0.00000000 1.0
Ti Ti2 1 0.50000000 0.97548600 0.50000000 1.0
Ti Ti3 1 0.00000000 0.47548600 0.50000000 1.0
O O4 1 0.74129950 0.76831250 0.50000000 1.0
O O5 1 0.25870050 0.76831250 0.50000000 1.0
O O6 1 0.50000000 0.01546800 0.00000000 1.0
O O7 1 0.24129950 0.26831250 0.50000000 1.0
O O8 1 0.75870050 0.26831250 0.50000000 1.0
O O9 1 0.00000000 0.51546800 0.00000000 1.0
|
[
[
-2.5055081014523467e-16,
4.091805250618839,
4.126822642421406
],
[
1.9937654999999996,
1.9602568725455172,
1.9770326179036863
],
[
1.9937655,
0.11136483281962449,
2.1019713239072746
],
[
1.9937654999999999,
2.10094603275736,
0.12927234800433948
],
[
3.987531,
2.1250882036007215,
2.1432745643101527
]
] |
[
[
3.987531,
0,
2.4416585378254223e-16
],
[
-2.5243879992991053e-16,
4.122638463688768,
0.0351315740374822
],
[
0,
0,
4.12278815
]
] |
[
56,
22,
8,
8,
8
] |
[
1,
1,
1
] | -3.491765
| 2.3733
| 0.000473
| 38
| 38
|
[
"Ba",
"Ti",
"O"
] |
mp-1206813
|
mp-1206813
|
Er2MgSi2
|
# generated using pymatgen
data_Er2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10205000
_cell_length_b 7.10205000
_cell_length_c 4.19870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgSi2
_chemical_formula_sum 'Er4 Mg2 Si4'
_cell_volume 211.77891056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67880500 0.17880500 0.50000000 1
Er Er1 1 0.32119500 0.82119500 0.50000000 1
Er Er2 1 0.17880500 0.32119500 0.50000000 1
Er Er3 1 0.82119500 0.67880500 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11877900 0.61877900 0.00000000 1
Si Si7 1 0.88122100 0.38122100 0.00000000 1
Si Si8 1 0.61877900 0.88122100 0.00000000 1
Si Si9 1 0.38122100 0.11877900 0.00000000 1
|
# generated using pymatgen
data_Er2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10205000
_cell_length_b 7.10205000
_cell_length_c 4.19870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgSi2
_chemical_formula_sum 'Er4 Mg2 Si4'
_cell_volume 211.77891056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17880500 0.67880500 0.50000000 1.0
Er Er1 1 0.82119500 0.32119500 0.50000000 1.0
Er Er2 1 0.32119500 0.17880500 0.50000000 1.0
Er Er3 1 0.67880500 0.82119500 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61877900 0.11877900 0.00000000 1.0
Si Si7 1 0.38122100 0.88122100 0.00000000 1.0
Si Si8 1 0.88122100 0.61877900 0.00000000 1.0
Si Si9 1 0.11877900 0.38122100 0.00000000 1.0
|
[
[
2.0993519999999997,
4.82090705025,
1.2698820502500003
],
[
2.099352,
2.28114294975,
5.832167949750001
],
[
2.0993519999999997,
1.26988205025,
2.2811429497500004
],
[
2.099351999999999,
5.832167949750001,
4.820907050250001
],
[
0,
0,
0
],
[
4.198704,
3.551025,
3.5510250000000005
],
[
4.198704,
0.8435743969500001,
4.39459939695
],
[
4.198704,
6.258475603050001,
2.7074506030500007
],
[
4.198704,
4.3945993969499995,
6.258475603050002
],
[
-1.6578353574373768e-16,
2.70745060305,
0.8435743969500002
]
] |
[
[
4.198704,
0,
2.5709647070835945e-16
],
[
-4.34875139994223e-16,
7.10205,
4.34875139994223e-16
],
[
0,
0,
7.10205
]
] |
[
68,
68,
68,
68,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.677711
| 0
| 0
| 127
| 127
|
[
"Er",
"Mg",
"Si"
] |
mp-29821
|
mp-29821
|
Gd4B3C4
|
# generated using pymatgen
data_Gd4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61633700
_cell_length_b 3.66670821
_cell_length_c 12.00648861
_cell_angle_alpha 92.63755921
_cell_angle_beta 98.29641162
_cell_angle_gamma 90.18544904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4B3C4
_chemical_formula_sum 'Gd4 B3 C4'
_cell_volume 157.36579313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20913000 0.97658900 0.34920900 1
Gd Gd1 1 0.79087000 0.02341100 0.65079100 1
Gd Gd2 1 0.60561600 0.44565700 0.13656600 1
Gd Gd3 1 0.39438400 0.55434300 0.86343400 1
B B4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.79338500 0.49192400 0.45472100 1
B B6 1 0.20661500 0.50807600 0.54527900 1
C C7 1 0.09709700 0.94348400 0.12156300 1
C C8 1 0.90290300 0.05651600 0.87843700 1
C C9 1 0.70212800 0.47220700 0.33037200 1
C C10 1 0.29787200 0.52779300 0.66962800 1
|
# generated using pymatgen
data_Gd4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61633700
_cell_length_b 3.66670821
_cell_length_c 12.00648861
_cell_angle_alpha 92.63755921
_cell_angle_beta 98.29641162
_cell_angle_gamma 90.18544904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd4B3C4
_chemical_formula_sum 'Gd4 B3 C4'
_cell_volume 157.36579333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20913000 0.97658900 0.34920900 1.0
Gd Gd1 1 0.79087000 0.02341100 0.65079100 1.0
Gd Gd2 1 0.60561600 0.44565700 0.13656600 1.0
Gd Gd3 1 0.39438400 0.55434300 0.86343400 1.0
B B4 1 0.00000000 0.00000000 0.00000000 1.0
B B5 1 0.79338500 0.49192400 0.45472100 1.0
B B6 1 0.20661500 0.50807600 0.54527900 1.0
C C7 1 0.09709700 0.94348400 0.12156300 1.0
C C8 1 0.90290300 0.05651600 0.87843700 1.0
C C9 1 0.70212800 0.47220700 0.33037200 1.0
C C10 1 0.29787200 0.52779300 0.66962800 1.0
|
[
[
0.7126283658519045,
3.576894832777195,
3.9188626412449015
],
[
2.8292646985992005,
0.08574608656266547,
7.397075439543016
],
[
2.15088134509307,
1.6322815641902442,
1.2484601920940812
],
[
1.3910117193580347,
2.030359355149616,
10.067477888693837
],
[
0,
0,
0
],
[
2.8211178031956288,
1.8017409716053414,
4.962596788395662
],
[
0.7207752612554762,
1.8608999477345187,
6.353341292392255
],
[
0.31293082583779863,
3.4556431051424488,
1.2496801474065318
],
[
3.2289622386133066,
0.20699781419741153,
10.066257933381387
],
[
2.4952770220754874,
1.7295246805987174,
3.5205482773156094
],
[
1.046616042375618,
1.9331162387411427,
7.795389803472308
]
] |
[
[
3.5784914113553112,
0,
-0.5218165543802467
],
[
-0.036598346904206124,
3.6626409193398604,
-0.16873397483183541
],
[
0,
0,
12.00648861
]
] |
[
64,
64,
64,
64,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.413861
| 0
| 0
| 2
| 2
|
[
"B",
"C",
"Gd"
] |
mp-780636
|
mp-780636
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55773300
_cell_length_b 5.44883251
_cell_length_c 7.53482445
_cell_angle_alpha 86.29191848
_cell_angle_beta 88.59193091
_cell_angle_gamma 87.89712142
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.55853329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49490800 0.16201600 0.83246900 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50509200 0.83798400 0.16753100 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.97951300 0.33031800 0.15124400 1
Mn Mn5 1 0.02048700 0.66968200 0.84875600 1
O O6 1 0.79895500 0.04357700 0.26321500 1
O O7 1 0.80552700 0.37499800 0.93267300 1
O O8 1 0.69321200 0.86827100 0.93595800 1
O O9 1 0.68714100 0.19698400 0.60079600 1
O O10 1 0.70514400 0.54558300 0.26919300 1
O O11 1 0.31285900 0.80301600 0.39920400 1
O O12 1 0.30678800 0.13172900 0.06404200 1
O O13 1 0.29485600 0.45441700 0.73080700 1
O O14 1 0.19447300 0.62500200 0.06732700 1
O O15 1 0.20104500 0.95642300 0.73678500 1
F F16 1 0.81687600 0.69338400 0.62002600 1
F F17 1 0.18312400 0.30661600 0.37997400 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55773300
_cell_length_b 5.44883251
_cell_length_c 7.53482445
_cell_angle_alpha 86.29191848
_cell_angle_beta 88.59193091
_cell_angle_gamma 87.89712142
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 186.55853332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49490800 0.16201600 0.83246900 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50509200 0.83798400 0.16753100 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.97951300 0.33031800 0.15124400 1.0
Mn Mn5 1 0.02048700 0.66968200 0.84875600 1.0
O O6 1 0.79895500 0.04357700 0.26321500 1.0
O O7 1 0.80552700 0.37499800 0.93267300 1.0
O O8 1 0.69321200 0.86827100 0.93595800 1.0
O O9 1 0.68714100 0.19698400 0.60079600 1.0
O O10 1 0.70514400 0.54558300 0.26919300 1.0
O O11 1 0.31285900 0.80301600 0.39920400 1.0
O O12 1 0.30678800 0.13172900 0.06404200 1.0
O O13 1 0.29485600 0.45441700 0.73080700 1.0
O O14 1 0.19447300 0.62500200 0.06732700 1.0
O O15 1 0.20104500 0.95642300 0.73678500 1.0
F F16 1 0.81687600 0.69338400 0.62002600 1.0
F F17 1 0.18312400 0.30661600 0.37997400 1.0
|
[
[
2.2859771298187166,
0.8804043223241754,
6.385029253460508
],
[
2.3738470925300157,
2.717028942586459,
3.9996070821107477
],
[
2.461717055241315,
4.5536535628487425,
1.614184910760988
],
[
0,
0,
3.767412225
],
[
4.526212863283003,
1.794967132514548,
1.365701180958329
],
[
0.2214813217770275,
3.6390907526583702,
6.6335129832631665
],
[
3.6486619129560456,
0.23679994046218025,
2.0881156187669485
],
[
3.7420195360109094,
2.0377608388240738,
7.249890506529496
],
[
3.324653922766891,
4.718234874016975,
7.435889256505612
],
[
3.168549943194806,
1.070422458452902,
4.673265860700824
],
[
3.31727807476135,
2.9647296031662966,
2.299555489316197
],
[
1.5791442418652253,
4.363635426720016,
3.325948303520672
],
[
1.4230402622931406,
0.7158230111559434,
0.563324907715884
],
[
1.430416110298681,
2.469328282006622,
5.699658674905299
],
[
1.005674649049122,
3.396297046348844,
0.749323657691999
],
[
1.0990322721039858,
5.197257944710738,
5.911098545454547
],
[
3.854648791661339,
3.7678887926527387,
5.007618198952442
],
[
0.8930453933986924,
1.6661690925201795,
2.991595965269053
]
] |
[
[
4.556356742523193,
0,
0.11199702742675646
],
[
0.19133744253683815,
5.434057885172918,
0.35239268679473895
],
[
0,
0,
7.53482445
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.936934
| 0
| 0.062645
| 2
| 2
|
[
"F",
"Mn",
"O"
] |
mp-5505
|
mp-5505
|
U2TeN2
|
# generated using pymatgen
data_U2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89568294
_cell_length_b 6.89568294
_cell_length_c 6.89568294
_cell_angle_alpha 147.31731160
_cell_angle_beta 147.31731160
_cell_angle_gamma 46.89417925
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2TeN2
_chemical_formula_sum 'U2 Te1 N2'
_cell_volume 95.25463315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34061700 0.34061700 0.00000000 1
U U1 1 0.65938300 0.65938300 0.00000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.75000000 0.25000000 0.50000000 1
N N4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_U2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88032800
_cell_length_b 3.88032800
_cell_length_c 12.65258401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2TeN2
_chemical_formula_sum 'U4 Te2 N4'
_cell_volume 190.50926659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65938300 1.0
U U1 1 0.50000000 0.50000000 0.84061700 1.0
U U2 1 0.50000000 0.50000000 0.15938300 1.0
U U3 1 0.00000000 0.00000000 0.34061700 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.75000000 1.0
N N7 1 0.00000000 0.50000000 0.75000000 1.0
N N8 1 0.00000000 0.50000000 0.25000000 1.0
N N9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.1592771562751218,
1.26361661861223,
3.953825501224857
],
[
2.2441852553928863,
2.4461706750702055,
0.7583252876402825
],
[
0,
0,
0
],
[
2.7126518580743255,
0.9274468234206088,
2.3560753944265818
],
[
0.6908105535936823,
2.782340470261828,
2.3560753944385584
]
] |
[
[
3.723572510314647,
0,
-1.0917660755794063
],
[
-0.32011009864663953,
3.7097872936824374,
-1.0917660755554526
],
[
0,
0,
6.8956829399999995
]
] |
[
92,
92,
52,
7,
7
] |
[
1,
1,
1
] | -1.572275
| 0
| 0
| 139
| 139
|
[
"U",
"Te",
"N"
] |
mp-34465
|
mp-34465
|
Li2HN
|
# generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66859666
_cell_length_b 3.66859666
_cell_length_c 3.66859666
_cell_angle_alpha 123.81351241
_cell_angle_beta 122.19190558
_cell_angle_gamma 84.87963608
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HN
_chemical_formula_sum 'Li2 H1 N1'
_cell_volume 33.17422675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71612500 0.19408700 0.47796200 1
Li Li1 1 0.28387500 0.76183700 0.47796200 1
H H2 1 0.00000000 0.76251100 0.76251100 1
N N3 1 0.00000000 0.06156500 0.06156500 1
|
# generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45514200
_cell_length_b 3.54639000
_cell_length_c 5.41475000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HN
_chemical_formula_sum 'Li4 H2 N2'
_cell_volume 66.34845347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52203800 0.00000000 0.28387500 1.0
Li Li1 1 0.02203800 0.50000000 0.21612500 1.0
Li Li2 1 0.02203800 0.50000000 0.78387500 1.0
Li Li3 1 0.52203800 0.00000000 0.71612500 1.0
H H4 1 0.23748900 0.00000000 0.00000000 1.0
H H5 1 0.73748900 0.50000000 0.50000000 1.0
N N6 1 0.93843500 0.00000000 0.00000000 1.0
N N7 1 0.43843500 0.50000000 0.50000000 1.0
|
[
[
2.0623837344167466,
0.8421776257772187,
0.3566983441506272
],
[
-0.06366370960773307,
2.1245423241205144,
0.04243168815161975
],
[
1.4091845392585247,
2.9667199498977332,
0.7138233352560541
],
[
0.1876541502790189,
7.573751890738083e-19,
-0.10016955011478622
]
] |
[
[
3.0480654638027924,
0,
-1.6270535225336833
],
[
-0.9149989056112066,
2.9667199498977332,
-1.714127116223264
],
[
0,
0,
3.66859666
]
] |
[
3,
3,
1,
7
] |
[
1,
1,
1
] | -0.519059
| 2.7785
| 0.06457
| 44
| 44
|
[
"H",
"Li",
"N"
] |
mp-10677
|
mp-10677
|
CaPAu
|
# generated using pymatgen
data_CaPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30065570
_cell_length_b 4.30065570
_cell_length_c 7.98791800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999535
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPAu
_chemical_formula_sum 'Ca2 P2 Au2'
_cell_volume 127.94802907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.66666700 0.33333300 0.25000000 1
P P3 1 0.33333300 0.66666700 0.75000000 1
Au Au4 1 0.33333300 0.66666700 0.25000000 1
Au Au5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_CaPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30065570
_cell_length_b 4.30065570
_cell_length_c 7.98791800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPAu
_chemical_formula_sum 'Ca2 P2 Au2'
_cell_volume 127.94802321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.66666667 0.33333333 0.25000000 1.0
P P3 1 0.33333333 0.66666667 0.75000000 1.0
Au Au4 1 0.33333333 0.66666667 0.25000000 1.0
Au Au5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.993959
],
[
0,
0,
0
],
[
-8.514137551542218e-17,
2.4829846679149306,
5.9909385
],
[
2.1503280011352004,
1.2414923339574653,
1.9969795000000008
],
[
2.1503280011352004,
1.2414923339574653,
5.9909385
],
[
-8.514137551542218e-17,
2.4829846679149306,
1.9969795000000006
]
] |
[
[
4.300656002270401,
0,
1.2182766933133106e-15
],
[
-2.1503280011352004,
3.7244770018723954,
2.63339211861991e-16
],
[
0,
0,
7.987918
]
] |
[
20,
20,
15,
15,
79,
79
] |
[
1,
1,
1
] | -0.88054
| 0
| 0
| 194
| 194
|
[
"Ca",
"P",
"Au"
] |
mp-865641
|
mp-865641
|
Y2NiRu
|
# generated using pymatgen
data_Y2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83721284
_cell_length_b 4.83721284
_cell_length_c 4.83721284
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiRu
_chemical_formula_sum 'Y2 Ni1 Ru1'
_cell_volume 80.03327572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84085200
_cell_length_b 6.84085200
_cell_length_c 6.84085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiRu
_chemical_formula_sum 'Y8 Ni4 Ru4'
_cell_volume 320.13310323
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.189149202952272,
2.962175808809771,
7.255819260000001
],
[
1.3963830676507567,
0.9873919362699226,
2.41860642
],
[
2.7927661353015147,
1.9747838725398466,
4.83721284
],
[
0,
0,
0
]
] |
[
[
4.1891492029522714,
0,
2.4186064200000006
],
[
1.3963830676507574,
3.9495677450796958,
2.4186064200000006
],
[
0,
0,
4.83721284
]
] |
[
39,
39,
28,
44
] |
[
1,
1,
1
] | -0.361185
| 0
| 0.016107
| 225
| 225
|
[
"Y",
"Ni",
"Ru"
] |
mp-28420
|
mp-28420
|
SrH4O3
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68772300
_cell_length_b 6.23050600
_cell_length_c 6.76900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 155.52723298
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.62630700 0.74890800 1
Sr Sr1 1 0.00000000 0.37369300 0.24890800 1
H H2 1 0.50000000 0.29617000 0.59408000 1
H H3 1 0.50000000 0.70383000 0.09408000 1
H H4 1 0.50000000 0.96667900 0.60631400 1
H H5 1 0.50000000 0.03332100 0.10631400 1
H H6 1 0.20964900 0.11991300 0.83091500 1
H H7 1 0.79035100 0.88008700 0.33091500 1
H H8 1 0.20964900 0.88008700 0.33091500 1
H H9 1 0.79035100 0.11991300 0.83091500 1
O O10 1 0.00000000 0.21323500 0.87631400 1
O O11 1 0.50000000 0.56191600 0.03315300 1
O O12 1 0.50000000 0.93920000 0.74820100 1
O O13 1 0.50000000 0.06080000 0.24820100 1
O O14 1 0.00000000 0.78676500 0.37631400 1
O O15 1 0.50000000 0.43808400 0.53315300 1
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68772300
_cell_length_b 6.23050600
_cell_length_c 6.76900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 155.52723298
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.62630700 0.74890800 1.0
Sr Sr1 1 0.00000000 0.37369300 0.24890800 1.0
H H2 1 0.50000000 0.29617000 0.59408000 1.0
H H3 1 0.50000000 0.70383000 0.09408000 1.0
H H4 1 0.50000000 0.96667900 0.60631400 1.0
H H5 1 0.50000000 0.03332100 0.10631400 1.0
H H6 1 0.20964900 0.11991300 0.83091500 1.0
H H7 1 0.79035100 0.88008700 0.33091500 1.0
H H8 1 0.20964900 0.88008700 0.33091500 1.0
H H9 1 0.79035100 0.11991300 0.83091500 1.0
O O10 1 0.00000000 0.21323500 0.87631400 1.0
O O11 1 0.50000000 0.56191600 0.03315300 1.0
O O12 1 0.50000000 0.93920000 0.74820100 1.0
O O13 1 0.50000000 0.06080000 0.24820100 1.0
O O14 1 0.00000000 0.78676500 0.37631400 1.0
O O15 1 0.50000000 0.43808400 0.53315300 1.0
|
[
[
-2.3894141999569024e-16,
3.902209521342,
5.0693619965400005
],
[
-1.4256704150272868e-16,
2.328296478658,
1.6848594965400001
],
[
1.8438614999999998,
1.84528896202,
4.0213304904000005
],
[
1.8438614999999998,
4.3852170379799995,
0.6368279904000004
],
[
1.8438614999999996,
6.022899309574,
4.104142497570001
],
[
1.8438615,
0.20760669042600002,
0.7196399975700002
],
[
0.773127439227,
0.747118665978,
5.624467789575
],
[
2.914595560773,
5.483387334022,
2.2399652895750006
],
[
0.7731274392269997,
5.483387334022,
2.2399652895750006
],
[
2.9145955607730003,
0.747118665978,
5.624467789575
],
[
-8.135095678761537e-17,
1.32856194691,
5.931773847570001
],
[
1.8438614999999998,
3.5010210094959997,
0.22441282276500032
],
[
1.8438614999999996,
5.851691235200001,
5.064576310005
],
[
1.8438615,
0.3788147648,
1.6800738100050001
],
[
-3.001575047108036e-16,
4.90194405309,
2.54727134757
],
[
1.8438614999999998,
2.729484990504,
3.608915322765
]
] |
[
[
3.687723,
0,
2.2580790840460376e-16
],
[
-3.8150846149841895e-16,
6.230506,
3.8150846149841895e-16
],
[
0,
0,
6.769005
]
] |
[
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.800051
| 4.3371
| 0.00317
| 26
| 26
|
[
"H",
"O",
"Sr"
] |
mp-1223056
|
mp-1223056
|
La2Ti2ZnO8
|
# generated using pymatgen
data_La2Ti2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72331200
_cell_length_b 3.72331200
_cell_length_c 12.78626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti2ZnO8
_chemical_formula_sum 'La2 Ti2 Zn1 O8'
_cell_volume 177.25661818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.38618900 1
La La1 1 0.50000000 0.00000000 0.61381100 1
Ti Ti2 1 0.00000000 0.50000000 0.79026200 1
Ti Ti3 1 0.50000000 0.00000000 0.20973800 1
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.25001900 1
O O6 1 0.00000000 0.00000000 0.74649300 1
O O7 1 0.50000000 0.50000000 0.74998100 1
O O8 1 0.00000000 0.00000000 0.25350700 1
O O9 1 0.00000000 0.50000000 0.93194000 1
O O10 1 0.50000000 0.00000000 0.06806000 1
O O11 1 0.00000000 0.50000000 0.57284400 1
O O12 1 0.50000000 0.00000000 0.42715600 1
|
# generated using pymatgen
data_La2Ti2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72331200
_cell_length_b 3.72331200
_cell_length_c 12.78626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti2ZnO8
_chemical_formula_sum 'La2 Ti2 Zn1 O8'
_cell_volume 177.25661818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.38618900 1.0
La La1 1 0.50000000 0.00000000 0.61381100 1.0
Ti Ti2 1 0.00000000 0.50000000 0.79026200 1.0
Ti Ti3 1 0.50000000 0.00000000 0.20973800 1.0
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.25001900 1.0
O O6 1 0.00000000 0.00000000 0.74649300 1.0
O O7 1 0.50000000 0.50000000 0.74998100 1.0
O O8 1 0.00000000 0.00000000 0.25350700 1.0
O O9 1 0.00000000 0.50000000 0.93194000 1.0
O O10 1 0.50000000 0.00000000 0.06806000 1.0
O O11 1 0.00000000 0.50000000 0.57284400 1.0
O O12 1 0.50000000 0.00000000 0.42715600 1.0
|
[
[
-1.1399355307567325e-16,
1.861656,
4.937913735518
],
[
1.861656,
0,
7.848348264482
],
[
-1.1399355307567325e-16,
1.861656,
10.104496980644
],
[
1.861656,
0,
2.6817650193560003
],
[
1.8616559999999998,
1.861656,
2.279871061513465e-16
],
[
1.8616559999999998,
1.861656,
3.1968084389780005
],
[
0,
0,
9.544855079166
],
[
1.8616559999999998,
1.861656,
9.589453561022001
],
[
0,
0,
3.2414069208339997
],
[
-1.1399355307567325e-16,
1.861656,
11.91602900828
],
[
1.861656,
0,
0.8702329917200001
],
[
-1.1399355307567325e-16,
1.861656,
7.324533469128001
],
[
1.861656,
0,
5.4617285308720005
]
] |
[
[
3.723312,
0,
2.279871061513465e-16
],
[
-2.279871061513465e-16,
3.723312,
2.279871061513465e-16
],
[
0,
0,
12.786262
]
] |
[
57,
57,
22,
22,
30,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.403121
| 2.2364
| 0.074256
| 115
| 115
|
[
"La",
"O",
"Ti",
"Zn"
] |
mp-755920
|
mp-755920
|
Ti3NO4
|
# generated using pymatgen
data_Ti3NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14682466
_cell_length_b 5.14682466
_cell_length_c 10.05278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.72346153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3NO4
_chemical_formula_sum 'Ti6 N2 O8'
_cell_volume 185.90740837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64286900 0.35713100 0.42763300 1
Ti Ti1 1 0.64286900 0.35713100 0.07236700 1
Ti Ti2 1 0.69825600 0.30174400 0.75000000 1
Ti Ti3 1 0.35713100 0.64286900 0.92763300 1
Ti Ti4 1 0.35713100 0.64286900 0.57236700 1
Ti Ti5 1 0.30174400 0.69825600 0.25000000 1
N N6 1 0.73115700 0.26884300 0.25000000 1
N N7 1 0.26884300 0.73115700 0.75000000 1
O O8 1 0.81518200 0.18481800 0.56264900 1
O O9 1 0.54713500 0.45286500 0.88038800 1
O O10 1 0.54713500 0.45286500 0.61961200 1
O O11 1 0.81518200 0.18481800 0.93735100 1
O O12 1 0.45286500 0.54713500 0.38038800 1
O O13 1 0.45286500 0.54713500 0.11961200 1
O O14 1 0.18481800 0.81518200 0.06264900 1
O O15 1 0.18481800 0.81518200 0.43735100 1
|
# generated using pymatgen
data_Ti3NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87909000
_cell_length_b 9.53477200
_cell_length_c 10.05278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3NO4
_chemical_formula_sum 'Ti12 N4 O16'
_cell_volume 371.81481673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.35713100 0.92763300 1.0
Ti Ti1 1 0.00000000 0.35713100 0.57236700 1.0
Ti Ti2 1 0.00000000 0.30174400 0.25000000 1.0
Ti Ti3 1 0.50000000 0.14286900 0.42763300 1.0
Ti Ti4 1 0.50000000 0.14286900 0.07236700 1.0
Ti Ti5 1 0.50000000 0.19825600 0.75000000 1.0
Ti Ti6 1 0.50000000 0.85713100 0.92763300 1.0
Ti Ti7 1 0.50000000 0.85713100 0.57236700 1.0
Ti Ti8 1 0.50000000 0.80174400 0.25000000 1.0
Ti Ti9 1 0.00000000 0.64286900 0.42763300 1.0
Ti Ti10 1 0.00000000 0.64286900 0.07236700 1.0
Ti Ti11 1 0.00000000 0.69825600 0.75000000 1.0
N N12 1 0.00000000 0.26884300 0.75000000 1.0
N N13 1 0.50000000 0.23115700 0.25000000 1.0
N N14 1 0.50000000 0.76884300 0.75000000 1.0
N N15 1 0.00000000 0.73115700 0.25000000 1.0
O O16 1 0.00000000 0.18481800 0.06264900 1.0
O O17 1 0.00000000 0.45286500 0.38038800 1.0
O O18 1 0.00000000 0.45286500 0.11961200 1.0
O O19 1 0.00000000 0.18481800 0.43735100 1.0
O O20 1 0.50000000 0.04713500 0.88038800 1.0
O O21 1 0.50000000 0.04713500 0.61961200 1.0
O O22 1 0.50000000 0.31518200 0.56264900 1.0
O O23 1 0.50000000 0.31518200 0.93735100 1.0
O O24 1 0.50000000 0.68481800 0.06264900 1.0
O O25 1 0.50000000 0.95286500 0.38038800 1.0
O O26 1 0.50000000 0.95286500 0.11961200 1.0
O O27 1 0.50000000 0.68481800 0.43735100 1.0
O O28 1 0.00000000 0.54713500 0.88038800 1.0
O O29 1 0.00000000 0.54713500 0.61961200 1.0
O O30 1 0.00000000 0.81518200 0.56264900 1.0
O O31 1 0.00000000 0.81518200 0.93735100 1.0
|
[
[
-1.258746100282698e-15,
3.405162659226141,
5.753884109196001
],
[
-1.258746100282698e-15,
3.405162659226141,
9.325297890804
],
[
-1.0384246466768074e-15,
2.8770602424475413,
2.5131970000000003
],
[
1.9395449998727554,
1.3622233409056612,
0.7274901091960003
],
[
1.9395449998727554,
1.3622233409056612,
4.298903890804001
],
[
1.9395449998727554,
1.8903257576842611,
7.539591000000001
],
[
-6.609547212694663e-16,
2.563356708866869,
7.539591000000001
],
[
1.939544999872755,
2.204029291264934,
2.513197000000001
],
[
-6.408200442227334e-16,
1.7621974915447198,
4.396596884588001
],
[
-1.607683529942762e-15,
4.317964521899378,
1.2024340782560023
],
[
-1.607683529942762e-15,
4.317964521899378,
3.823959921744
],
[
-6.408200442227334e-16,
1.7621974915447198,
0.629797115412001
],
[
1.9395449998727556,
0.4494214782324253,
6.228828078256001
],
[
1.9395449998727556,
0.4494214782324253,
8.850353921744
],
[
1.9395449998727554,
3.005188508587083,
9.422990884588001
],
[
1.9395449998727554,
3.005188508587083,
5.656191115412001
]
] |
[
[
3.8790899997455126,
0,
1.0988567640517747e-15
],
[
-1.9395449998727574,
4.767386000131802,
3.151521172820832e-16
],
[
0,
0,
10.052788
]
] |
[
22,
22,
22,
22,
22,
22,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.066391
| 0
| 0.034082
| 63
| 63
|
[
"Ti",
"N",
"O"
] |
mp-1228910
|
mp-1228910
|
Al2FeNi
|
# generated using pymatgen
data_Al2FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89551900
_cell_length_b 2.89551900
_cell_length_c 5.64768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeNi
_chemical_formula_sum 'Al2 Fe1 Ni1'
_cell_volume 47.35036205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73982200 1
Al Al1 1 0.00000000 0.00000000 0.26017800 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Al2FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89551900
_cell_length_b 2.89551900
_cell_length_c 5.64768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeNi
_chemical_formula_sum 'Al2 Fe1 Ni1'
_cell_volume 47.35036205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73982200 1.0
Al Al1 1 0.00000000 0.00000000 0.26017800 1.0
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
4.17828161207
],
[
0,
0,
1.4694033879300001
],
[
1.4477595,
1.4477595,
2.8238425
],
[
1.4477595,
1.4477595,
1.7729940376101726e-16
]
] |
[
[
2.895519,
0,
1.7729940376101726e-16
],
[
-1.7729940376101726e-16,
2.895519,
1.7729940376101726e-16
],
[
0,
0,
5.647685
]
] |
[
13,
13,
26,
28
] |
[
1,
1,
1
] | -0.52362
| 0
| 0
| 123
| 123
|
[
"Al",
"Fe",
"Ni"
] |
mp-976339
|
mp-976339
|
LiTm2In
|
# generated using pymatgen
data_LiTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20624904
_cell_length_b 5.20624904
_cell_length_c 5.20624904
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2In
_chemical_formula_sum 'Li1 Tm2 In1'
_cell_volume 99.78374924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Tm Tm2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36274800
_cell_length_b 7.36274800
_cell_length_c 7.36274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2In
_chemical_formula_sum 'Li4 Tm8 In4'
_cell_volume 399.13499718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm8 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm9 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm10 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm11 1 0.25000000 0.75000000 0.75000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.0058292847122305,
2.125442270309128,
5.2062490399999986
],
[
1.5029146423561155,
1.0627211351545647,
2.60312452
],
[
4.508743927068346,
3.1881634054636927,
7.80937356
],
[
0,
0,
0
]
] |
[
[
4.5087439270683465,
0,
2.6031245199999997
],
[
1.5029146423561146,
4.250884540618257,
2.6031245199999997
],
[
0,
0,
5.20624904
]
] |
[
3,
69,
69,
49
] |
[
1,
1,
1
] | -0.241851
| 0
| 0.015839
| 225
| 225
|
[
"In",
"Li",
"Tm"
] |
mp-1205871
|
mp-1205871
|
Dy6FeBi2
|
# generated using pymatgen
data_Dy6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35420769
_cell_length_b 8.35420769
_cell_length_c 4.17044800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6FeBi2
_chemical_formula_sum 'Dy6 Fe1 Bi2'
_cell_volume 252.07158298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22906600 0.00000000 0.50000000 1
Dy Dy1 1 0.00000000 0.22906600 0.50000000 1
Dy Dy2 1 0.77093400 0.77093400 0.50000000 1
Dy Dy3 1 0.60712000 0.00000000 0.00000000 1
Dy Dy4 1 0.00000000 0.60712000 0.00000000 1
Dy Dy5 1 0.39288000 0.39288000 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.33333300 0.66666700 0.50000000 1
Bi Bi8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Dy6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35420769
_cell_length_b 8.35420769
_cell_length_c 4.17044800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6FeBi2
_chemical_formula_sum 'Dy6 Fe1 Bi2'
_cell_volume 252.07157670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22906600 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.22906600 0.50000000 1.0
Dy Dy2 1 0.77093400 0.77093400 0.50000000 1.0
Dy Dy3 1 0.60712000 0.00000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.60712000 0.00000000 1.0
Dy Dy5 1 0.39288000 0.39288000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.50000000 1.0
Bi Bi8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.0852240000000024,
5.577673773908914,
3.22027113811023
],
[
2.085224,
3.9226248463857805e-17,
1.9136649387175397
],
[
2.0852240000000006,
1.6572824920086793,
7.397375150064144
],
[
4.170448000000001,
2.842469617753704,
1.6411004375740956
],
[
2.784182519125006e-31,
1.1407136685266636e-16,
5.0720065727528
],
[
4.170448000000002,
4.39248664816389,
-2.536003473434983
],
[
0,
0,
0
],
[
2.085224000000002,
4.823304177278396,
-2.0540539255328187e-7
],
[
2.085224000000001,
2.411652088639198,
4.177103742297305
]
] |
[
[
4.170448,
0,
2.5536628971052406e-16
],
[
2.76995270977975e-15,
7.234956265917593,
-4.177104153108089
],
[
0,
0,
8.35420769
]
] |
[
66,
66,
66,
66,
66,
66,
26,
83,
83
] |
[
1,
1,
1
] | -0.419206
| 0
| 0
| 189
| 189
|
[
"Bi",
"Dy",
"Fe"
] |
mp-1225004
|
mp-1225004
|
FeCoS4
|
# generated using pymatgen
data_FeCoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46326500
_cell_length_b 5.44195400
_cell_length_c 5.46211793
_cell_angle_alpha 89.79804209
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoS4
_chemical_formula_sum 'Fe2 Co2 S8'
_cell_volume 162.39232810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.61827000 0.88742000 0.88135000 1
S S5 1 0.11827000 0.11258000 0.61865000 1
S S6 1 0.38701400 0.61861300 0.38830000 1
S S7 1 0.88701400 0.38138700 0.11170000 1
S S8 1 0.38173000 0.11258000 0.11865000 1
S S9 1 0.88173000 0.88742000 0.38135000 1
S S10 1 0.61298600 0.38138700 0.61170000 1
S S11 1 0.11298600 0.61861300 0.88830000 1
|
# generated using pymatgen
data_FeCoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44195400
_cell_length_b 5.46326500
_cell_length_c 5.46211793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20195791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoS4
_chemical_formula_sum 'Fe2 Co2 S8'
_cell_volume 162.39232805
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.11258000 0.38173000 0.88135000 1.0
S S5 1 0.88742000 0.88173000 0.61865000 1.0
S S6 1 0.38138700 0.61298600 0.38830000 1.0
S S7 1 0.61861300 0.11298600 0.11170000 1.0
S S8 1 0.88742000 0.61827000 0.11865000 1.0
S S9 1 0.11258000 0.11827000 0.38135000 1.0
S S10 1 0.61861300 0.38701400 0.61170000 1.0
S S11 1 0.38138700 0.88701400 0.88830000 1.0
|
[
[
0,
0,
0
],
[
0.009626499948371019,
2.7310419990922172,
2.7316325
],
[
2.730603499948371,
2.7310419990922172,
5.463265
],
[
2.740229999896742,
5.4620839981844345,
2.7316325000000004
],
[
4.846267450138993,
4.814007731799851,
3.3777728515499996
],
[
0.6245660497061194,
3.3791182654768006,
0.6461403515500002
],
[
3.3739394296619047,
2.1209272164950157,
2.114360040710001
],
[
2.077641070286466,
0.6101147825972013,
4.845992540709999
],
[
0.6149395497577484,
0.6480762663845832,
2.08549214845
],
[
4.836640950190621,
2.0829657327076343,
4.81712464845
],
[
2.087267570234837,
3.3411567816894188,
3.3489049592900004
],
[
3.383565929610276,
4.851969215587233,
0.6172724592900005
]
] |
[
[
5.441954,
0,
3.3322357736035675e-16
],
[
0.019252999896742038,
5.4620839981844345,
3.3445826197699334e-16
],
[
0,
0,
5.463265
]
] |
[
26,
26,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.756259
| 0
| 0.014098
| 14
| 14
|
[
"Co",
"Fe",
"S"
] |
mp-1008617
|
mp-1008617
|
YbAg2
|
# generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38818146
_cell_length_b 5.38818146
_cell_length_c 5.38818146
_cell_angle_alpha 139.52016303
_cell_angle_beta 139.52016303
_cell_angle_gamma 58.58259242
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2
_chemical_formula_sum 'Yb1 Ag2'
_cell_volume 65.31399545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.67175100 0.67175100 0.00000000 1
Ag Ag2 1 0.32824900 0.32824900 0.00000000 1
|
# generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72810400
_cell_length_b 3.72810400
_cell_length_c 9.39853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg2
_chemical_formula_sum 'Yb2 Ag4'
_cell_volume 130.62799086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.82824900 1.0
Ag Ag3 1 0.00000000 0.00000000 0.67175100 1.0
Ag Ag4 1 0.00000000 0.00000000 0.32824900 1.0
Ag Ag5 1 0.50000000 0.50000000 0.17175100 1.0
|
[
[
0,
0,
0
],
[
2.030265053894008,
2.327902244442624,
0.11807621610894345
],
[
0.9920825926208583,
1.1375220637349954,
2.690615385648975
]
] |
[
[
3.4979018640140898,
0,
-1.2897449289691474
],
[
-0.47555421749922366,
3.465424308177619,
-1.2897449292729342
],
[
0,
0,
5.38818146
]
] |
[
70,
47,
47
] |
[
1,
1,
1
] | -0.339107
| 0
| 0.021318
| 139
| 139
|
[
"Yb",
"Ag"
] |
mp-20374
|
mp-20374
|
Ho2C(NO)2
|
# generated using pymatgen
data_Ho2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71291327
_cell_length_b 3.71291327
_cell_length_c 8.18096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2C(NO)2
_chemical_formula_sum 'Ho2 C1 N2 O2'
_cell_volume 97.67084349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.82342700 1
Ho Ho1 1 0.33333300 0.66666700 0.17657300 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.65110000 1
N N4 1 0.00000000 0.00000000 0.34890000 1
O O5 1 0.33333300 0.66666700 0.89720100 1
O O6 1 0.66666700 0.33333300 0.10279900 1
|
# generated using pymatgen
data_Ho2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71291327
_cell_length_b 3.71291327
_cell_length_c 8.18096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2C(NO)2
_chemical_formula_sum 'Ho2 C1 N2 O2'
_cell_volume 97.67083079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.82342700 1.0
Ho Ho1 1 0.33333333 0.66666667 0.17657300 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.65110000 1.0
N N4 1 0.00000000 0.00000000 0.34890000 1.0
O O5 1 0.33333333 0.66666667 0.89720100 1.0
O O6 1 0.66666667 0.33333333 0.10279900 1.0
|
[
[
7.667094734157785e-16,
2.1436513348586455,
1.4445378860910005
],
[
1.8564570014679276,
1.071825667429322,
6.736429113909001
],
[
0,
0,
4.0904835
],
[
0,
0,
2.8543393863
],
[
0,
0,
5.3266276137
],
[
1.8564570014679276,
1.071825667429322,
0.8409952266330006
],
[
7.667094734157785e-16,
2.1436513348586455,
7.339971773367002
]
] |
[
[
3.7129140029358534,
0,
1.0517829353627472e-15
],
[
-1.8564570014679251,
3.215477002287967,
2.273503675808616e-16
],
[
0,
0,
8.180967
]
] |
[
67,
67,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] | -2.503305
| 3.9968
| 0
| 164
| 164
|
[
"C",
"Ho",
"N",
"O"
] |
mp-1105501
|
mp-1105501
|
Dy3Rh
|
# generated using pymatgen
data_Dy3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25532400
_cell_length_b 7.14085000
_cell_length_c 9.53285300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Rh
_chemical_formula_sum 'Dy12 Rh4'
_cell_volume 425.81662732
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33051100 0.67779300 0.06284900 1
Dy Dy1 1 0.16948900 0.17779300 0.43715100 1
Dy Dy2 1 0.66948900 0.32220700 0.56284900 1
Dy Dy3 1 0.83051100 0.82220700 0.93715100 1
Dy Dy4 1 0.66948900 0.32220700 0.93715100 1
Dy Dy5 1 0.83051100 0.82220700 0.56284900 1
Dy Dy6 1 0.33051100 0.67779300 0.43715100 1
Dy Dy7 1 0.16948900 0.17779300 0.06284900 1
Dy Dy8 1 0.86645900 0.53122900 0.25000000 1
Dy Dy9 1 0.63354100 0.03122900 0.25000000 1
Dy Dy10 1 0.13354100 0.46877100 0.75000000 1
Dy Dy11 1 0.36645900 0.96877100 0.75000000 1
Rh Rh12 1 0.06101200 0.88241100 0.25000000 1
Rh Rh13 1 0.43898800 0.38241100 0.25000000 1
Rh Rh14 1 0.93898800 0.11758900 0.75000000 1
Rh Rh15 1 0.56101200 0.61758900 0.75000000 1
|
# generated using pymatgen
data_Dy3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25532400
_cell_length_b 7.14085000
_cell_length_c 9.53285300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Rh
_chemical_formula_sum 'Dy12 Rh4'
_cell_volume 425.81662732
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33051100 0.67779300 0.06284900 1.0
Dy Dy1 1 0.16948900 0.17779300 0.43715100 1.0
Dy Dy2 1 0.66948900 0.32220700 0.56284900 1.0
Dy Dy3 1 0.83051100 0.82220700 0.93715100 1.0
Dy Dy4 1 0.66948900 0.32220700 0.93715100 1.0
Dy Dy5 1 0.83051100 0.82220700 0.56284900 1.0
Dy Dy6 1 0.33051100 0.67779300 0.43715100 1.0
Dy Dy7 1 0.16948900 0.17779300 0.06284900 1.0
Dy Dy8 1 0.86645900 0.53122900 0.25000000 1.0
Dy Dy9 1 0.63354100 0.03122900 0.25000000 1.0
Dy Dy10 1 0.13354100 0.46877100 0.75000000 1.0
Dy Dy11 1 0.36645900 0.96877100 0.75000000 1.0
Rh Rh12 1 0.06101200 0.88241100 0.25000000 1.0
Rh Rh13 1 0.43898800 0.38241100 0.25000000 1.0
Rh Rh14 1 0.93898800 0.11758900 0.75000000 1.0
Rh Rh15 1 0.56101200 0.61758900 0.75000000 1.0
|
[
[
2.0674533905639993,
4.84001814405,
0.5991302781970004
],
[
1.060208609436,
1.2695931440500001,
4.167296221803
],
[
4.187870609436,
2.3008318559500003,
5.365556778197001
],
[
5.195115390564,
5.8712568559500005,
8.933722721802999
],
[
4.187870609436,
2.3008318559500003,
8.933722721802999
],
[
5.195115390564,
5.8712568559500005,
5.365556778197001
],
[
2.0674533905639993,
4.84001814405,
4.167296221803
],
[
1.060208609436,
1.2695931440500001,
0.5991302781970002
],
[
5.419981777716,
3.79342660465,
2.3832132500000003
],
[
3.963004222284,
0.22300160465000002,
2.3832132500000003
],
[
0.8353422222839997,
3.3474233953500003,
7.1496397499999995
],
[
2.2923197777159996,
6.917848395350001,
7.14963975
],
[
0.38164982788799956,
6.30116458935,
2.3832132500000003
],
[
2.7460121721119997,
2.73073958935,
2.3832132500000003
],
[
5.8736741721120005,
0.83968541065,
7.1496397499999995
],
[
3.5093118278879993,
4.410110410650001,
7.14963975
]
] |
[
[
6.255324,
0,
3.8302812571148087e-16
],
[
-4.3725095478456887e-16,
7.14085,
4.3725095478456887e-16
],
[
0,
0,
9.532853
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.520899
| 0
| 0
| 62
| 62
|
[
"Dy",
"Rh"
] |
mp-1078104
|
mp-1078104
|
Fe2CoSe4
|
# generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33995296
_cell_length_b 6.33995296
_cell_length_c 6.08786035
_cell_angle_alpha 64.03498480
_cell_angle_beta 64.03498480
_cell_angle_gamma 31.80070362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe2 Co1 Se4'
_cell_volume 114.81258105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25883300 0.25883300 0.69387200 1
Fe Fe1 1 0.74116700 0.74116700 0.30612800 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.36434600 0.36434600 0.97884900 1
Se Se4 1 0.63565400 0.63565400 0.02115100 1
Se Se5 1 0.10693000 0.10693000 0.55548300 1
Se Se6 1 0.89307000 0.89307000 0.44451700 1
|
# generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19476799
_cell_length_b 3.47385200
_cell_length_c 6.08786035
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08037153
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2CoSe4
_chemical_formula_sum 'Fe4 Co2 Se8'
_cell_volume 229.62516174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25883300 0.00000000 0.30612800 1.0
Fe Fe1 1 0.24116700 0.50000000 0.69387200 1.0
Fe Fe2 1 0.75883300 0.50000000 0.30612800 1.0
Fe Fe3 1 0.74116700 0.00000000 0.69387200 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.36434600 0.00000000 0.02115100 1.0
Se Se7 1 0.13565400 0.50000000 0.97884900 1.0
Se Se8 1 0.10693000 0.00000000 0.44451700 1.0
Se Se9 1 0.39307000 0.50000000 0.55548300 1.0
Se Se10 1 0.86434600 0.50000000 0.02115100 1.0
Se Se11 1 0.63565400 0.00000000 0.97884900 1.0
Se Se12 1 0.60693000 0.50000000 0.44451700 1.0
Se Se13 1 0.89307000 0.00000000 0.55548300 1.0
|
[
[
1.9493542047140957,
3.761092235632472,
0.5031486690207757
],
[
0.6323098401893176,
1.6593487616011262,
2.2196892114227134
],
[
0,
0,
0
],
[
1.3804649789905143,
5.305793249701111,
-1.4939059339175196
],
[
1.2011990659128982,
0.11464774753248796,
4.216743814361007
],
[
2.561928780520249,
3.0109628264663115,
2.653558311074824
],
[
0.019735264383164693,
2.4094781707672874,
0.06927956936866474
]
] |
[
[
3.340941125888041,
0,
-0.951714293388924
],
[
-0.759277080984628,
5.4204409972336,
-2.6654007861675875
],
[
0,
0,
6.33995296
]
] |
[
26,
26,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.515676
| 0
| 0.068861
| 12
| 12
|
[
"Co",
"Fe",
"Se"
] |
mp-570529
|
mp-570529
|
Eu2B4Rh5
|
# generated using pymatgen
data_Eu2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55282586
_cell_length_b 6.29971638
_cell_length_c 5.71900250
_cell_angle_alpha 77.70156237
_cell_angle_beta 54.58204095
_cell_angle_gamma 47.71639668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2B4Rh5
_chemical_formula_sum 'Eu2 B4 Rh5'
_cell_volume 156.84044872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.85646400 0.85646400 0.14353600 1
Eu Eu1 1 0.14353600 0.14353600 0.85646400 1
B B2 1 0.20876400 0.53219500 0.46780500 1
B B3 1 0.79123600 0.46780500 0.53219500 1
B B4 1 0.53219500 0.20876400 0.79123600 1
B B5 1 0.46780500 0.79123600 0.20876400 1
Rh Rh6 1 0.50000000 0.50000000 0.00000000 1
Rh Rh7 1 0.75000000 0.75000000 0.75000000 1
Rh Rh8 1 0.25000000 0.25000000 0.25000000 1
Rh Rh9 1 0.00000000 0.00000000 0.50000000 1
Rh Rh10 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54044000
_cell_length_b 10.00657200
_cell_length_c 11.31588400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2B4Rh5
_chemical_formula_sum 'Eu8 B16 Rh20'
_cell_volume 627.36179401
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.35646400 1.0
Eu Eu1 1 0.00000000 0.00000000 0.14353600 1.0
Eu Eu2 1 0.50000000 0.50000000 0.85646400 1.0
Eu Eu3 1 0.00000000 0.50000000 0.64353600 1.0
Eu Eu4 1 0.00000000 0.00000000 0.85646400 1.0
Eu Eu5 1 0.50000000 0.00000000 0.64353600 1.0
Eu Eu6 1 0.00000000 0.50000000 0.35646400 1.0
Eu Eu7 1 0.50000000 0.50000000 0.14353600 1.0
B B8 1 0.00000000 0.16171550 0.37047950 1.0
B B9 1 0.00000000 0.33828450 0.12952050 1.0
B B10 1 0.50000000 0.33828450 0.37047950 1.0
B B11 1 0.50000000 0.16171550 0.12952050 1.0
B B12 1 0.00000000 0.66171550 0.87047950 1.0
B B13 1 0.00000000 0.83828450 0.62952050 1.0
B B14 1 0.50000000 0.83828450 0.87047950 1.0
B B15 1 0.50000000 0.66171550 0.62952050 1.0
B B16 1 0.50000000 0.16171550 0.87047950 1.0
B B17 1 0.50000000 0.33828450 0.62952050 1.0
B B18 1 0.00000000 0.33828450 0.87047950 1.0
B B19 1 0.00000000 0.16171550 0.62952050 1.0
B B20 1 0.50000000 0.66171550 0.37047950 1.0
B B21 1 0.50000000 0.83828450 0.12952050 1.0
B B22 1 0.00000000 0.83828450 0.37047950 1.0
B B23 1 0.00000000 0.66171550 0.12952050 1.0
Rh Rh24 1 0.75000000 0.25000000 0.00000000 1.0
Rh Rh25 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh26 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh27 1 0.25000000 0.25000000 0.00000000 1.0
Rh Rh28 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh29 1 0.75000000 0.75000000 0.50000000 1.0
Rh Rh30 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh31 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh32 1 0.25000000 0.75000000 0.50000000 1.0
Rh Rh33 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh34 1 0.25000000 0.25000000 0.50000000 1.0
Rh Rh35 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh36 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh37 1 0.75000000 0.25000000 0.50000000 1.0
Rh Rh38 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh39 1 0.25000000 0.75000000 0.00000000 1.0
Rh Rh40 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh41 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh42 1 0.75000000 0.75000000 0.00000000 1.0
Rh Rh43 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
6.7497862728443705,
5.003285997818493,
5.1132768221600156
],
[
0.7142374012323508,
0,
4.840946396901292
],
[
1.843511839297896,
1.6182177935604327,
2.5344980755455215
],
[
5.620511834778824,
3.38506820425806,
7.419725143515785
],
[
4.331519730689054,
3.38506820425806,
3.7526670207798394
],
[
3.1325039433876665,
1.6182177935604327,
6.201556198281467
],
[
1.2440039462222914,
2.5016429989092464,
0.6090844742607685
],
[
2.4880078916303257,
2.501642998909247,
4.368027137810779
],
[
4.976015782446394,
2.501642998909247,
5.586196081250526
],
[
3.7320118370383595,
2.501642998909247,
1.8272534177005126
],
[
2.488007890816068,
0,
1.2181689434397454
]
] |
[
[
4.976015781632136,
0,
2.4363378868794894
],
[
2.488007892444583,
5.003285997818494,
1.218168948521536
],
[
0,
0,
6.299716383660281
]
] |
[
63,
63,
5,
5,
5,
5,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.634104
| 0
| 0
| 69
| 69
|
[
"B",
"Eu",
"Rh"
] |
mp-1111912
|
mp-1111912
|
K2RbIrF6
|
# generated using pymatgen
data_K2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56407225
_cell_length_b 6.56407225
_cell_length_c 6.56407225
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbIrF6
_chemical_formula_sum 'K2 Rb1 Ir1 F6'
_cell_volume 199.98851705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78096500 0.21903500 0.21903500 1
F F5 1 0.21903500 0.21903500 0.78096500 1
F F6 1 0.21903500 0.78096500 0.78096500 1
F F7 1 0.21903500 0.78096500 0.21903500 1
F F8 1 0.78096500 0.21903500 0.78096500 1
F F9 1 0.78096500 0.78096500 0.21903500 1
|
# generated using pymatgen
data_K2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28300000
_cell_length_b 9.28300000
_cell_length_c 9.28300000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbIrF6
_chemical_formula_sum 'K8 Rb4 Ir4 F24'
_cell_volume 799.95406828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21903500 0.00000000 1.0
F F17 1 0.71903500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78096500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71903500 1.0
F F20 1 0.00000000 0.50000000 0.28096500 1.0
F F21 1 0.78096500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71903500 0.50000000 1.0
F F23 1 0.71903500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28096500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21903500 1.0
F F26 1 0.00000000 0.00000000 0.78096500 1.0
F F27 1 0.78096500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21903500 0.50000000 1.0
F F29 1 0.21903500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78096500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21903500 1.0
F F32 1 0.50000000 0.50000000 0.78096500 1.0
F F33 1 0.28096500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71903500 0.00000000 1.0
F F35 1 0.21903500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28096500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71903500 1.0
F F38 1 0.50000000 0.00000000 0.28096500 1.0
F F39 1 0.28096500 0.50000000 0.00000000 1.0
|
[
[
1.8948844402588263,
1.339885637271891,
3.282036124999998
],
[
5.684653320776478,
4.019656911815673,
9.846108374999998
],
[
3.7897688805176526,
2.6797712745437816,
6.564072249999999
],
[
0,
0,
0
],
[
2.7249764670030108,
4.1856151468481695,
4.7197976902787495
],
[
1.6601840534883683,
1.173927402239394,
6.564072249999999
],
[
4.854561294032296,
1.1739274022393944,
8.40834680972125
],
[
2.7249764670030108,
4.1856151468481695,
8.40834680972125
],
[
4.854561294032296,
1.1739274022393944,
4.7197976902787495
],
[
5.919353707546938,
4.185615146848169,
6.564072249999999
]
] |
[
[
5.684653320776479,
0,
3.282036124999999
],
[
1.894884440258826,
5.359542549087564,
3.2820361250000003
],
[
0,
0,
6.564072249999999
]
] |
[
19,
19,
37,
77,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.474528
| 2.4212
| 0.079874
| 225
| 225
|
[
"F",
"Ir",
"K",
"Rb"
] |
mp-542205
|
mp-542205
|
BaYFe2O5
|
# generated using pymatgen
data_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97091600
_cell_length_b 7.70350200
_cell_length_c 7.94883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFe2O5
_chemical_formula_sum 'Ba2 Y2 Fe4 O10'
_cell_volume 243.15447833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 0.00000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.27926200 0.75000000 1
Fe Fe5 1 0.50000000 0.25968800 0.25000000 1
Fe Fe6 1 0.50000000 0.74031200 0.75000000 1
Fe Fe7 1 0.50000000 0.72073800 0.25000000 1
O O8 1 0.50000000 0.31493400 0.00592100 1
O O9 1 0.00000000 0.68936500 0.75000000 1
O O10 1 0.50000000 0.31493400 0.49407900 1
O O11 1 0.50000000 0.68506600 0.99407900 1
O O12 1 0.50000000 0.01087100 0.25000000 1
O O13 1 0.00000000 0.32202000 0.75000000 1
O O14 1 0.50000000 0.68506600 0.50592100 1
O O15 1 0.00000000 0.31063500 0.25000000 1
O O16 1 0.00000000 0.67798000 0.25000000 1
O O17 1 0.50000000 0.98912900 0.75000000 1
|
# generated using pymatgen
data_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97091600
_cell_length_b 7.70350200
_cell_length_c 7.94883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYFe2O5
_chemical_formula_sum 'Ba2 Y2 Fe4 O10'
_cell_volume 243.15447833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.50000000 0.50000000 1.0
Y Y3 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.50000000 0.27926200 0.75000000 1.0
Fe Fe5 1 0.50000000 0.25968800 0.25000000 1.0
Fe Fe6 1 0.50000000 0.74031200 0.75000000 1.0
Fe Fe7 1 0.50000000 0.72073800 0.25000000 1.0
O O8 1 0.50000000 0.31493400 0.00592100 1.0
O O9 1 0.00000000 0.68936500 0.75000000 1.0
O O10 1 0.50000000 0.31493400 0.49407900 1.0
O O11 1 0.50000000 0.68506600 0.99407900 1.0
O O12 1 0.50000000 0.01087100 0.25000000 1.0
O O13 1 0.00000000 0.32202000 0.75000000 1.0
O O14 1 0.50000000 0.68506600 0.50592100 1.0
O O15 1 0.00000000 0.31063500 0.25000000 1.0
O O16 1 0.00000000 0.67798000 0.25000000 1.0
O O17 1 0.50000000 0.98912900 0.75000000 1.0
|
[
[
0,
0,
3.9744165
],
[
0,
0,
0
],
[
-2.3585172666313086e-16,
3.851751,
3.9744165000000002
],
[
-2.3585172666313086e-16,
3.851751,
2.3585172666313086e-16
],
[
1.9854579999999997,
2.151295375524,
5.96162475
],
[
1.9854579999999997,
2.000507027376,
1.9872082500000001
],
[
1.9854579999999995,
5.702994972624,
5.96162475
],
[
1.9854579999999995,
5.552206624476,
1.9872082500000003
],
[
1.9854579999999997,
2.426094698868,
0.04706504019300027
],
[
-3.2517585110225843e-16,
5.31052465623,
5.96162475
],
[
1.9854579999999997,
2.426094698868,
3.927351459807
],
[
1.9854579999999997,
5.2774073011319995,
7.9017679598070005
],
[
1.985458,
0.08374477024200001,
1.9872082500000001
],
[
-1.5189794604012278e-16,
2.4806817140399997,
5.9616247499999995
],
[
1.9854579999999997,
5.2774073011319995,
4.021481540193
],
[
-1.465276022240033e-16,
2.39297734377,
1.9872082500000001
],
[
-3.198055072861389e-16,
5.22282028596,
1.9872082500000001
],
[
1.9854579999999995,
7.619757229758001,
5.96162475
]
] |
[
[
3.970916,
0,
2.4314847845415053e-16
],
[
-4.717034533262617e-16,
7.703502,
4.717034533262617e-16
],
[
0,
0,
7.948833
]
] |
[
56,
56,
39,
39,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.551819
| 0.4982
| 0.045637
| 51
| 51
|
[
"Ba",
"Fe",
"O",
"Y"
] |
mp-1078884
|
mp-1078884
|
HfSiRu
|
# generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66566369
_cell_length_b 6.66566369
_cell_length_c 3.69892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiRu
_chemical_formula_sum 'Hf3 Si3 Ru3'
_cell_volume 142.32878169
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.41342900 0.50000000 1
Hf Hf1 1 0.58657100 0.58657100 0.50000000 1
Hf Hf2 1 0.41342900 0.00000000 0.50000000 1
Si Si3 1 0.33333300 0.66666700 0.00000000 1
Si Si4 1 0.66666700 0.33333300 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ru Ru6 1 0.00000000 0.75412300 0.00000000 1
Ru Ru7 1 0.24587700 0.24587700 0.00000000 1
Ru Ru8 1 0.75412300 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66566369
_cell_length_b 6.66566369
_cell_length_c 3.69892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiRu
_chemical_formula_sum 'Hf3 Si3 Ru3'
_cell_volume 142.32877725
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.41342900 0.50000000 1.0
Hf Hf1 1 0.58657100 0.58657100 0.50000000 1.0
Hf Hf2 1 0.41342900 0.00000000 0.50000000 1.0
Si Si3 1 0.33333333 0.66666667 0.00000000 1.0
Si Si4 1 0.66666667 0.33333333 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.75412300 0.00000000 1.0
Ru Ru7 1 0.24587700 0.24587700 0.00000000 1.0
Ru Ru8 1 0.75412300 0.00000000 0.00000000 1.0
|
[
[
1.8494615,
2.163387940015811e-17,
2.75577867369301
],
[
1.849461500000001,
2.3865744124550585,
-1.377889464722997
],
[
1.8494615000000014,
3.3860598547469474,
1.9549423267229675
],
[
3.6989230000000015,
3.8484228448013367,
-2.0620467997307774e-7
],
[
3.698923000000001,
1.9242114224006683,
3.3328317418976607
],
[
1.8494615,
0,
1.1324685530606313e-16
],
[
3.698923,
1.7468175934320838e-16,
5.02673029889387
],
[
1.6666817270789565e-15,
4.353276271485178,
-2.5133653827024722
],
[
5.434109594973139e-16,
1.419357995716828,
0.8194666195015834
]
] |
[
[
3.698923,
0,
2.2649371061212626e-16
],
[
2.2100926865762702e-15,
5.772634267202005,
-3.3328321543070194
],
[
0,
0,
6.66566369
]
] |
[
72,
72,
72,
14,
14,
14,
44,
44,
44
] |
[
1,
1,
1
] | -0.943998
| 0
| 0.009282
| 189
| 189
|
[
"Hf",
"Ru",
"Si"
] |
mp-1222772
|
mp-1222772
|
Li(TiTe2)5
|
# generated using pymatgen
data_Li(TiTe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58504700
_cell_length_b 7.88675145
_cell_length_c 9.54499041
_cell_angle_alpha 109.87331414
_cell_angle_beta 109.99148517
_cell_angle_gamma 90.12393055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(TiTe2)5
_chemical_formula_sum 'Li1 Ti5 Te10'
_cell_volume 434.15456514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Ti Ti1 1 0.70272800 0.39924400 0.40022100 1
Ti Ti2 1 0.29727200 0.60075600 0.59977900 1
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1
Ti Ti4 1 0.89786900 0.79948400 0.79807900 1
Ti Ti5 1 0.10213100 0.20051600 0.20192100 1
Te Te6 1 0.28791000 0.65092200 0.89957100 1
Te Te7 1 0.48347200 0.05014900 0.30012100 1
Te Te8 1 0.67879500 0.44746800 0.69606500 1
Te Te9 1 0.88322300 0.85404000 0.10296300 1
Te Te10 1 0.08360900 0.24965100 0.50021200 1
Te Te11 1 0.11677700 0.14596000 0.89703700 1
Te Te12 1 0.32120500 0.55253200 0.30393500 1
Te Te13 1 0.51652800 0.94985100 0.69987900 1
Te Te14 1 0.71209000 0.34907800 0.10042900 1
Te Te15 1 0.91639100 0.75034900 0.49978800 1
|
# generated using pymatgen
data_Li(TiTe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58504700
_cell_length_b 7.88675145
_cell_length_c 9.54499041
_cell_angle_alpha 109.87331414
_cell_angle_beta 109.99148517
_cell_angle_gamma 90.12393055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(TiTe2)5
_chemical_formula_sum 'Li1 Ti5 Te10'
_cell_volume 434.15456517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.70272800 0.39924400 0.40022100 1.0
Ti Ti2 1 0.29727200 0.60075600 0.59977900 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.89786900 0.79948400 0.79807900 1.0
Ti Ti5 1 0.10213100 0.20051600 0.20192100 1.0
Te Te6 1 0.28791000 0.65092200 0.89957100 1.0
Te Te7 1 0.48347200 0.05014900 0.30012100 1.0
Te Te8 1 0.67879500 0.44746800 0.69606500 1.0
Te Te9 1 0.88322300 0.85404000 0.10296300 1.0
Te Te10 1 0.08360900 0.24965100 0.50021200 1.0
Te Te11 1 0.11677700 0.14596000 0.89703700 1.0
Te Te12 1 0.32120500 0.55253200 0.30393500 1.0
Te Te13 1 0.51652800 0.94985100 0.69987900 1.0
Te Te14 1 0.71209000 0.34907800 0.10042900 1.0
Te Te15 1 0.91639100 0.75034900 0.49978800 1.0
|
[
[
-0.4967592237843693,
3.6751130151142877,
-1.3405173285869887
],
[
3.9520035777625235,
2.9345336412125773,
1.1676676952026073
],
[
1.2427326860843309,
4.415692389015998,
3.4449889618007994
],
[
3.0941273557077964,
0,
-1.125649547911308
],
[
4.761939966947962,
5.8763881075512625,
3.4528404216991535
],
[
0.4327962968988927,
1.473837922677313,
1.1598162353042532
],
[
1.1349573990353248,
4.784423828048444,
6.193080604318821
],
[
2.942023925210395,
0.36860648518993283,
1.641760783361441
],
[
3.755988644138659,
3.28899094129432,
3.9160859640114127
],
[
4.617104396019009,
6.277387038856412,
-3.2953291323377725
],
[
0.26936091421276315,
1.8349912786725942,
3.9169668936661464
],
[
0.5776318678278456,
1.072838991372163,
7.907985789341179
],
[
1.4387476197081952,
4.061235088934255,
0.6965706929919948
],
[
2.2527123386364596,
6.981619545038643,
2.970895873641967
],
[
4.05977886481153,
2.5658022021801306,
-1.580423947315414
],
[
4.925375349634091,
5.515234751555981,
0.6956897633372611
]
] |
[
[
6.188254711415593,
0,
-2.251299095822616
],
[
-0.9935184475687386,
7.350226030228575,
-2.6810346571739774
],
[
0,
0,
9.54499041
]
] |
[
3,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.999882
| 0
| 0
| 2
| 2
|
[
"Li",
"Te",
"Ti"
] |
mvc-11563
|
mvc-11563
|
CaV2O4
|
# generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30661184
_cell_length_b 6.30661184
_cell_length_c 6.30661184
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca2 V4 O8'
_cell_volume 177.36719917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
V V2 1 0.62500000 0.62500000 0.62500000 1
V V3 1 0.12500000 0.62500000 0.62500000 1
V V4 1 0.62500000 0.12500000 0.62500000 1
V V5 1 0.62500000 0.62500000 0.12500000 1
O O6 1 0.82189800 0.39270100 0.39270100 1
O O7 1 0.39270100 0.82189800 0.39270100 1
O O8 1 0.39270100 0.39270100 0.82189800 1
O O9 1 0.85729900 0.85729900 0.85729900 1
O O10 1 0.85729900 0.85729900 0.42810200 1
O O11 1 0.85729900 0.42810200 0.85729900 1
O O12 1 0.39270100 0.39270100 0.39270100 1
O O13 1 0.42810200 0.85729900 0.85729900 1
|
# generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91889600
_cell_length_b 8.91889600
_cell_length_c 8.91889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca8 V16 O32'
_cell_volume 709.46879592
_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
Ca Ca0 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca7 1 0.75000000 0.75000000 0.75000000 1.0
V V8 1 0.12500000 0.12500000 0.12500000 1.0
V V9 1 0.37500000 0.62500000 0.87500000 1.0
V V10 1 0.37500000 0.37500000 0.12500000 1.0
V V11 1 0.12500000 0.87500000 0.87500000 1.0
V V12 1 0.12500000 0.62500000 0.62500000 1.0
V V13 1 0.37500000 0.12500000 0.37500000 1.0
V V14 1 0.37500000 0.87500000 0.62500000 1.0
V V15 1 0.12500000 0.37500000 0.37500000 1.0
V V16 1 0.62500000 0.12500000 0.62500000 1.0
V V17 1 0.87500000 0.62500000 0.37500000 1.0
V V18 1 0.87500000 0.37500000 0.62500000 1.0
V V19 1 0.62500000 0.87500000 0.37500000 1.0
V V20 1 0.62500000 0.62500000 0.12500000 1.0
V V21 1 0.87500000 0.12500000 0.87500000 1.0
V V22 1 0.87500000 0.87500000 0.12500000 1.0
V V23 1 0.62500000 0.37500000 0.87500000 1.0
O O24 1 0.10729933 0.89270067 0.10729933 1.0
O O25 1 0.10729933 0.10729933 0.89270067 1.0
O O26 1 0.39270067 0.60729933 0.10729933 1.0
O O27 1 0.35729933 0.35729933 0.35729933 1.0
O O28 1 0.35729933 0.14270067 0.14270067 1.0
O O29 1 0.14270067 0.14270067 0.35729933 1.0
O O30 1 0.39270067 0.39270067 0.89270067 1.0
O O31 1 0.14270067 0.35729933 0.14270067 1.0
O O32 1 0.10729933 0.39270067 0.60729933 1.0
O O33 1 0.10729933 0.60729933 0.39270067 1.0
O O34 1 0.39270067 0.10729933 0.60729933 1.0
O O35 1 0.35729933 0.85729933 0.85729933 1.0
O O36 1 0.35729933 0.64270067 0.64270067 1.0
O O37 1 0.14270067 0.64270067 0.85729933 1.0
O O38 1 0.39270067 0.89270067 0.39270067 1.0
O O39 1 0.14270067 0.85729933 0.64270067 1.0
O O40 1 0.60729933 0.89270067 0.60729933 1.0
O O41 1 0.60729933 0.10729933 0.39270067 1.0
O O42 1 0.89270067 0.60729933 0.60729933 1.0
O O43 1 0.85729933 0.35729933 0.85729933 1.0
O O44 1 0.85729933 0.14270067 0.64270067 1.0
O O45 1 0.64270067 0.14270067 0.85729933 1.0
O O46 1 0.89270067 0.39270067 0.39270067 1.0
O O47 1 0.64270067 0.35729933 0.64270067 1.0
O O48 1 0.60729933 0.39270067 0.10729933 1.0
O O49 1 0.60729933 0.60729933 0.89270067 1.0
O O50 1 0.89270067 0.10729933 0.10729933 1.0
O O51 1 0.85729933 0.85729933 0.35729933 1.0
O O52 1 0.85729933 0.64270067 0.14270067 1.0
O O53 1 0.64270067 0.64270067 0.35729933 1.0
O O54 1 0.89270067 0.89270067 0.89270067 1.0
O O55 1 0.64270067 0.85729933 0.14270067 1.0
|
[
[
0,
0,
0
],
[
5.461686065247722,
3.861995253448737,
9.45991776
],
[
5.461686065247723,
1.9309976267243687,
6.306611840000001
],
[
2.730843032623862,
1.9309976267243687,
7.8832648
],
[
2.730843032623862,
1.9309976267243687,
4.729958880000002
],
[
3.6411240434984817,
4.505661129023526,
6.306611840000001
],
[
4.422507442671233,
3.1271811405655523,
4.953222399053762
],
[
4.422507442671234,
3.1271811405655536,
7.660001280946241
],
[
3.641127684622526,
0.9171054381729702,
6.30661184
],
[
3.383317896722617,
0.7348141128831857,
3.1533059200000024
],
[
1.8205583806251973,
2.9448898152757685,
3.1533059200000015
],
[
1.0391786225764907,
0.734814112883184,
1.7999164790537632
],
[
2.078368168525107,
3.1271811405655523,
6.30661184
],
[
1.039178622576491,
0.7348141128831845,
4.5066953609462415
]
] |
[
[
5.461686065247722,
0,
3.1533059199999993
],
[
1.8205620217492393,
5.149327004598315,
3.1533059200000007
],
[
0,
0,
6.3066118399999995
]
] |
[
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.771659
| 0
| 0.029768
| 227
| 227
|
[
"Ca",
"O",
"V"
] |
mp-259
|
mp-259
|
AlMo3
|
# generated using pymatgen
data_AlMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97902200
_cell_length_b 4.97902200
_cell_length_c 4.97902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlMo3
_chemical_formula_sum 'Al2 Mo6'
_cell_volume 123.43324192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Mo Mo2 1 0.25000000 0.00000000 0.50000000 1
Mo Mo3 1 0.75000000 0.00000000 0.50000000 1
Mo Mo4 1 0.00000000 0.50000000 0.25000000 1
Mo Mo5 1 0.00000000 0.50000000 0.75000000 1
Mo Mo6 1 0.50000000 0.75000000 0.00000000 1
Mo Mo7 1 0.50000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_AlMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97902200
_cell_length_b 4.97902200
_cell_length_c 4.97902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlMo3
_chemical_formula_sum 'Al2 Mo6'
_cell_volume 123.43324192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Mo Mo2 1 0.25000000 0.00000000 0.50000000 1.0
Mo Mo3 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.00000000 0.50000000 0.25000000 1.0
Mo Mo5 1 0.00000000 0.50000000 0.75000000 1.0
Mo Mo6 1 0.50000000 0.75000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.25000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.489511,
2.489511,
2.4895110000000003
],
[
1.2447555,
0,
2.489511
],
[
3.7342664999999995,
0,
2.4895110000000003
],
[
-1.524385838796063e-16,
2.489511,
1.2447555000000001
],
[
-1.524385838796063e-16,
2.489511,
3.7342665
],
[
2.4895109999999994,
3.7342664999999995,
3.8109645969901576e-16
],
[
2.489511,
1.2447555,
2.2865787581940944e-16
]
] |
[
[
4.979022,
0,
3.048771677592126e-16
],
[
-3.048771677592126e-16,
4.979022,
3.048771677592126e-16
],
[
0,
0,
4.979022
]
] |
[
13,
13,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.244104
| 0
| 0
| 223
| 223
|
[
"Al",
"Mo"
] |
mp-1205877
|
mp-1205877
|
CsTlO
|
# generated using pymatgen
data_CsTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44899274
_cell_length_b 7.44899274
_cell_length_c 6.71503230
_cell_angle_alpha 74.38651181
_cell_angle_beta 74.38651181
_cell_angle_gamma 30.21934079
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlO
_chemical_formula_sum 'Cs2 Tl2 O2'
_cell_volume 180.09904447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87667200 0.87667200 0.34476800 1
Cs Cs1 1 0.12332800 0.12332800 0.65523200 1
Tl Tl2 1 0.65049300 0.65049300 0.13810600 1
Tl Tl3 1 0.34950800 0.34950800 0.86189400 1
O O4 1 0.24805200 0.24805200 0.20751400 1
O O5 1 0.75194800 0.75194800 0.79248600 1
|
# generated using pymatgen
data_CsTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38294200
_cell_length_b 3.88342000
_cell_length_c 6.71503230
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.18767396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlO
_chemical_formula_sum 'Cs4 Tl4 O4'
_cell_volume 360.19808871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37667200 0.50000000 0.65523200 1.0
Cs Cs1 1 0.12332800 0.00000000 0.34476800 1.0
Cs Cs2 1 0.87667200 0.00000000 0.65523200 1.0
Cs Cs3 1 0.62332800 0.50000000 0.34476800 1.0
Tl Tl4 1 0.15049300 0.50000000 0.86189400 1.0
Tl Tl5 1 0.34950700 0.00000000 0.13810600 1.0
Tl Tl6 1 0.65049300 0.00000000 0.86189400 1.0
Tl Tl7 1 0.84950700 0.50000000 0.13810600 1.0
O O8 1 0.24805200 0.00000000 0.79248600 1.0
O O9 1 0.25194800 0.50000000 0.20751400 1.0
O O10 1 0.74805200 0.50000000 0.79248600 1.0
O O11 1 0.75194800 0.00000000 0.20751400 1.0
|
[
[
0.2941365258467884,
2.223341946814515,
1.0893873419774671
],
[
2.9670466654284207,
4.22546405262428,
3.5399963733677677
],
[
1.242966179790794,
0.8906188013584948,
4.603548025434612
],
[
2.0182132623194917,
5.558187198080299,
0.02582180420636032
],
[
2.7179140246731466,
1.338217528167542,
2.6172889859364465
],
[
0.5432691666020629,
5.110588471271251,
2.012094729408789
]
] |
[
[
3.7491649234229727,
0,
-1.0122812179922343
],
[
-0.48798173214776397,
6.448805999438792,
-1.8073278066625313
],
[
0,
0,
7.44899274
]
] |
[
55,
55,
81,
81,
8,
8
] |
[
1,
1,
1
] | -1.164075
| 1.5099
| 0
| 12
| 12
|
[
"Cs",
"O",
"Tl"
] |
mp-4878
|
mp-4878
|
ZrGeSe
|
# generated using pymatgen
data_ZrGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73768200
_cell_length_b 3.73768200
_cell_length_c 8.40537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeSe
_chemical_formula_sum 'Zr2 Ge2 Se2'
_cell_volume 117.42534471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.73875100 1
Zr Zr1 1 0.50000000 0.00000000 0.26124900 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.62119100 1
Se Se5 1 0.00000000 0.50000000 0.37880900 1
|
# generated using pymatgen
data_ZrGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73768200
_cell_length_b 3.73768200
_cell_length_c 8.40537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeSe
_chemical_formula_sum 'Zr2 Ge2 Se2'
_cell_volume 117.42534471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.73875100 1.0
Zr Zr1 1 0.50000000 0.00000000 0.26124900 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.62119100 1.0
Se Se5 1 0.00000000 0.50000000 0.37880900 1.0
|
[
[
-1.1443350743826693e-16,
1.868841,
6.209479925376001
],
[
1.868841,
0,
2.195896074624
],
[
0,
0,
0
],
[
1.8688409999999998,
1.868841,
2.2886701487653386e-16
],
[
1.868841,
0,
5.221343922816001
],
[
-1.1443350743826693e-16,
1.868841,
3.1840320771840003
]
] |
[
[
3.737682,
0,
2.2886701487653386e-16
],
[
-2.2886701487653386e-16,
3.737682,
2.2886701487653386e-16
],
[
0,
0,
8.405376
]
] |
[
40,
40,
32,
32,
34,
34
] |
[
1,
1,
1
] | -1.190347
| 0
| 0
| 129
| 129
|
[
"Zr",
"Ge",
"Se"
] |
mp-5112
|
mp-5112
|
Pr(CoSi)2
|
# generated using pymatgen
data_Pr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76156849
_cell_length_b 5.76156849
_cell_length_c 5.76156849
_cell_angle_alpha 139.86206629
_cell_angle_beta 139.86206629
_cell_angle_gamma 58.06279119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CoSi)2
_chemical_formula_sum 'Pr1 Co2 Si2'
_cell_volume 78.76621607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.63438900 0.63438900 0.00000000 1
Si Si4 1 0.36561100 0.36561100 0.00000000 1
|
# generated using pymatgen
data_Pr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95417600
_cell_length_b 3.95417600
_cell_length_c 10.07530000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CoSi)2
_chemical_formula_sum 'Pr2 Co4 Si4'
_cell_volume 157.53243231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.86561100 1.0
Si Si7 1 0.00000000 0.00000000 0.63438900 1.0
Si Si8 1 0.00000000 0.00000000 0.36561100 1.0
Si Si9 1 0.50000000 0.50000000 0.13438900 1.0
|
[
[
0,
0,
0
],
[
2.661631023596819,
0.9202123883353146,
1.5239047882391201
],
[
0.5567342164166993,
2.760637165005944,
1.5239047879157086
],
[
2.0416955062469357,
2.335090467294608,
-0.17299594799010473
],
[
1.1766697337665826,
1.345759086046651,
3.2208055241449336
]
] |
[
[
3.7140794271868787,
0,
-1.3568794565991742
],
[
-0.4957141871733604,
3.680849553341259,
-1.3568794572459977
],
[
0,
0,
5.761568490000001
]
] |
[
59,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.711979
| 0
| 0
| 139
| 139
|
[
"Pr",
"Co",
"Si"
] |
mp-1232181
|
mp-1232181
|
Pm2Se3
|
# generated using pymatgen
data_Pm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15134600
_cell_length_b 11.18129700
_cell_length_c 11.45933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2Se3
_chemical_formula_sum 'Pm8 Se12'
_cell_volume 531.91290973
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99787500 0.69369400 1
Pm Pm1 1 0.75000000 0.00212500 0.30630600 1
Pm Pm2 1 0.75000000 0.49787500 0.80630600 1
Pm Pm3 1 0.25000000 0.50212500 0.19369400 1
Pm Pm4 1 0.25000000 0.31294300 0.51172200 1
Pm Pm5 1 0.75000000 0.68705700 0.48827800 1
Pm Pm6 1 0.75000000 0.81294300 0.98827800 1
Pm Pm7 1 0.25000000 0.18705700 0.01172200 1
Se Se8 1 0.75000000 0.05577800 0.87993000 1
Se Se9 1 0.25000000 0.94422200 0.12007000 1
Se Se10 1 0.25000000 0.55577800 0.62007000 1
Se Se11 1 0.75000000 0.44422200 0.37993000 1
Se Se12 1 0.25000000 0.87469300 0.45515100 1
Se Se13 1 0.75000000 0.12530700 0.54484900 1
Se Se14 1 0.75000000 0.37469300 0.04484900 1
Se Se15 1 0.25000000 0.62530700 0.95515100 1
Se Se16 1 0.25000000 0.30192200 0.77218600 1
Se Se17 1 0.75000000 0.69807800 0.22781400 1
Se Se18 1 0.75000000 0.80192200 0.72781400 1
Se Se19 1 0.25000000 0.19807800 0.27218600 1
|
# generated using pymatgen
data_Pm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15134600
_cell_length_b 11.18129700
_cell_length_c 11.45933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2Se3
_chemical_formula_sum 'Pm8 Se12'
_cell_volume 531.91290973
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99787500 0.69369400 1.0
Pm Pm1 1 0.75000000 0.00212500 0.30630600 1.0
Pm Pm2 1 0.75000000 0.49787500 0.80630600 1.0
Pm Pm3 1 0.25000000 0.50212500 0.19369400 1.0
Pm Pm4 1 0.25000000 0.31294300 0.51172200 1.0
Pm Pm5 1 0.75000000 0.68705700 0.48827800 1.0
Pm Pm6 1 0.75000000 0.81294300 0.98827800 1.0
Pm Pm7 1 0.25000000 0.18705700 0.01172200 1.0
Se Se8 1 0.75000000 0.05577800 0.87993000 1.0
Se Se9 1 0.25000000 0.94422200 0.12007000 1.0
Se Se10 1 0.25000000 0.55577800 0.62007000 1.0
Se Se11 1 0.75000000 0.44422200 0.37993000 1.0
Se Se12 1 0.25000000 0.87469300 0.45515100 1.0
Se Se13 1 0.75000000 0.12530700 0.54484900 1.0
Se Se14 1 0.75000000 0.37469300 0.04484900 1.0
Se Se15 1 0.25000000 0.62530700 0.95515100 1.0
Se Se16 1 0.25000000 0.30192200 0.77218600 1.0
Se Se17 1 0.75000000 0.69807800 0.22781400 1.0
Se Se18 1 0.75000000 0.80192200 0.72781400 1.0
Se Se19 1 0.25000000 0.19807800 0.27218600 1.0
|
[
[
1.0378364999999994,
11.157536743875001,
7.94927193349
],
[
3.1135095,
0.023760256125000004,
3.5100630665100003
],
[
3.1135094999999997,
5.566888243875001,
9.23973056651
],
[
1.0378364999999996,
5.614408756125001,
2.2196044334900003
],
[
1.0378364999999998,
3.4991086270710006,
5.86399382487
],
[
3.1135094999999997,
7.682188372929001,
5.595341175130001
],
[
3.1135094999999997,
9.089757127071,
11.32500867513
],
[
1.0378364999999998,
2.0915398729290002,
0.13432632487000018
],
[
3.1135095,
0.6236703840660001,
10.08341264655
],
[
1.0378364999999994,
10.557626615934002,
1.3759223534500007
],
[
1.0378364999999996,
6.214318884066,
7.105589853450001
],
[
3.1135094999999997,
4.966978115934,
4.3537451465500006
],
[
1.0378364999999994,
9.780202216821001,
5.215727784585
],
[
3.1135095,
1.4010947831790002,
6.243607215415
],
[
3.1135094999999997,
4.189553716821,
0.5139397154150004
],
[
1.0378364999999996,
6.991743283179,
10.945395284585
],
[
1.0378364999999998,
3.3758795528340007,
8.848738056310001
],
[
3.1135094999999997,
7.8054174471660005,
2.6105969436900005
],
[
3.1135094999999997,
8.966528052834,
8.34026444369
],
[
1.0378364999999998,
2.214768947166,
3.1190705563099996
]
] |
[
[
4.151346,
0,
2.541966295526584e-16
],
[
-6.846569790682952e-16,
11.181297,
6.846569790682952e-16
],
[
0,
0,
11.459335
]
] |
[
61,
61,
61,
61,
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.179431
| 0.4971
| 0
| 62
| 62
|
[
"Pm",
"Se"
] |
mp-568685
|
mp-568685
|
TmAlRh
|
# generated using pymatgen
data_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16057000
_cell_length_b 6.81295500
_cell_length_c 7.95015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlRh
_chemical_formula_sum 'Tm4 Al4 Rh4'
_cell_volume 225.35337095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96414200 0.32152300 1
Tm Tm1 1 0.75000000 0.53585800 0.82152300 1
Tm Tm2 1 0.25000000 0.46414200 0.17847700 1
Tm Tm3 1 0.75000000 0.03585800 0.67847700 1
Al Al4 1 0.75000000 0.63668700 0.44122900 1
Al Al5 1 0.75000000 0.13668700 0.05877100 1
Al Al6 1 0.25000000 0.36331300 0.55877100 1
Al Al7 1 0.25000000 0.86331300 0.94122900 1
Rh Rh8 1 0.75000000 0.76376100 0.12387900 1
Rh Rh9 1 0.75000000 0.26376100 0.37612100 1
Rh Rh10 1 0.25000000 0.23623900 0.87612100 1
Rh Rh11 1 0.25000000 0.73623900 0.62387900 1
|
# generated using pymatgen
data_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16057000
_cell_length_b 6.81295500
_cell_length_c 7.95015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlRh
_chemical_formula_sum 'Tm4 Al4 Rh4'
_cell_volume 225.35337095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96414200 0.67847700 1.0
Tm Tm1 1 0.75000000 0.53585800 0.17847700 1.0
Tm Tm2 1 0.25000000 0.46414200 0.82152300 1.0
Tm Tm3 1 0.75000000 0.03585800 0.32152300 1.0
Al Al4 1 0.75000000 0.63668700 0.55877100 1.0
Al Al5 1 0.75000000 0.13668700 0.94122900 1.0
Al Al6 1 0.25000000 0.36331300 0.44122900 1.0
Al Al7 1 0.25000000 0.86331300 0.05877100 1.0
Rh Rh8 1 0.75000000 0.76376100 0.87612100 1.0
Rh Rh9 1 0.75000000 0.26376100 0.62387900 1.0
Rh Rh10 1 0.25000000 0.23623900 0.12387900 1.0
Rh Rh11 1 0.25000000 0.73623900 0.37612100 1.0
|
[
[
1.0401424999999995,
6.56865605961,
2.5561583291110006
],
[
3.1204274999999995,
3.6507764403899996,
6.531236829111
],
[
1.0401424999999997,
3.16217855961,
1.4189201708890002
],
[
3.1204275,
0.24429894039,
5.393998670889
],
[
3.1204274999999995,
4.337719880084999,
3.507839822953
],
[
3.1204275,
0.9312423800849999,
0.46723867704700023
],
[
1.0401424999999997,
2.475235119915,
4.442317177047
],
[
1.0401424999999995,
5.881712619915,
7.482918322953
],
[
3.1204274999999995,
5.203469323755,
0.9848574990030006
],
[
3.1204275,
1.796991823755,
2.9902210009970003
],
[
1.0401425,
1.609485676245,
6.965299500997
],
[
1.0401424999999997,
5.015963176244999,
4.959935999003
]
] |
[
[
4.16057,
0,
2.5476143665642514e-16
],
[
-4.1717317667424777e-16,
6.812955,
4.1717317667424777e-16
],
[
0,
0,
7.950157
]
] |
[
69,
69,
69,
69,
13,
13,
13,
13,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.949531
| 0
| 0
| 62
| 62
|
[
"Al",
"Rh",
"Tm"
] |
mp-29047
|
mp-29047
|
Tl3VO4
|
# generated using pymatgen
data_Tl3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16752682
_cell_length_b 6.16752682
_cell_length_c 6.16752682
_cell_angle_alpha 121.57570279
_cell_angle_beta 114.98314066
_cell_angle_gamma 93.09684155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3VO4
_chemical_formula_sum 'Tl3 V1 O4'
_cell_volume 169.27572494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75136000 0.23111000 0.52025000 1
Tl Tl1 1 0.05692900 0.00000000 0.05692900 1
Tl Tl2 1 0.28914000 0.76889000 0.52025000 1
V V3 1 0.51050700 0.50000000 0.01050700 1
O O4 1 0.82800100 0.66959900 0.15840200 1
O O5 1 0.48880300 0.33040100 0.15840200 1
O O6 1 0.36313000 0.25567200 0.61880200 1
O O7 1 0.36313000 0.74432800 0.10745800 1
|
# generated using pymatgen
data_Tl3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02005800
_cell_length_b 6.62915001
_cell_length_c 8.48332601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3VO4
_chemical_formula_sum 'Tl6 V2 O8'
_cell_volume 338.55145070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.97975000 0.73111000 1.0
Tl Tl1 1 0.50000000 0.44307100 0.50000000 1.0
Tl Tl2 1 0.50000000 0.97975000 0.26889000 1.0
Tl Tl3 1 0.00000000 0.47975000 0.23111000 1.0
Tl Tl4 1 0.00000000 0.94307100 0.00000000 1.0
Tl Tl5 1 0.00000000 0.47975000 0.76889000 1.0
V V6 1 0.00000000 0.98949300 0.50000000 1.0
V V7 1 0.50000000 0.48949300 0.00000000 1.0
O O8 1 0.00000000 0.84159800 0.66959900 1.0
O O9 1 0.00000000 0.84159800 0.33040100 1.0
O O10 1 0.75567200 0.13687000 0.50000000 1.0
O O11 1 0.24432800 0.13687000 0.50000000 1.0
O O12 1 0.50000000 0.34159800 0.16959900 1.0
O O13 1 0.50000000 0.34159800 0.83040100 1.0
O O14 1 0.25567200 0.63687000 0.00000000 1.0
O O15 1 0.74432800 0.63687000 0.00000000 1.0
|
[
[
1.790343367803011,
1.5103136147212937,
2.9656789117596127
],
[
0.11340803844219378,
0.2973668249722229,
5.964708022317177
],
[
5.536851307214634,
3.924705117095494,
8.600482295429464
],
[
3.6441883452809187,
2.6666171145829822,
5.817791621773905
],
[
4.492096047252375,
2.5532469593159455,
4.301394515304042
],
[
3.385522746469829,
4.325036948546883,
6.280388865031756
],
[
4.634400809389932,
1.8967980317968571,
7.060695837394837
],
[
2.066797589563229,
1.8967980317968571,
5.624996351286997
]
] |
[
[
5.2544186909128365,
0,
2.93805762357945
],
[
1.9920960923640634,
5.22346826700316,
2.6048645833935677
],
[
0,
0,
6.167526820832329
]
] |
[
81,
81,
81,
23,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.674174
| 2.7174
| 0
| 44
| 44
|
[
"O",
"Tl",
"V"
] |
mp-1079283
|
mp-1079283
|
LaAlH6
|
# generated using pymatgen
data_LaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31061408
_cell_length_b 4.31061408
_cell_length_c 4.31061407
_cell_angle_alpha 98.36104955
_cell_angle_beta 98.36104955
_cell_angle_gamma 98.36105119
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlH6
_chemical_formula_sum 'La1 Al1 H6'
_cell_volume 77.26032400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.29438800 0.93961700 0.29438800 1
H H3 1 0.29438800 0.29438800 0.93961700 1
H H4 1 0.93961700 0.29438800 0.29438800 1
H H5 1 0.70561200 0.06038300 0.70561200 1
H H6 1 0.70561200 0.70561200 0.06038300 1
H H7 1 0.06038300 0.70561200 0.70561200 1
|
# generated using pymatgen
data_LaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52431196
_cell_length_b 6.52431196
_cell_length_c 6.28749588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlH6
_chemical_formula_sum 'La3 Al3 H18'
_cell_volume 231.78097338
_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
La La0 1 0.00000000 0.00000000 0.50000000 1.0
La La1 1 0.66666667 0.33333333 0.83333333 1.0
La La2 1 0.33333333 0.66666667 0.16666667 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
Al Al4 1 0.66666667 0.33333333 0.33333333 1.0
Al Al5 1 0.33333333 0.66666667 0.66666667 1.0
H H6 1 0.78492367 0.21507633 0.50946433 1.0
H H7 1 0.78492367 0.56984733 0.50946433 1.0
H H8 1 0.43015267 0.21507633 0.50946433 1.0
H H9 1 0.21507633 0.78492367 0.49053567 1.0
H H10 1 0.21507633 0.43015267 0.49053567 1.0
H H11 1 0.56984733 0.78492367 0.49053567 1.0
H H12 1 0.45159033 0.54840967 0.84279767 1.0
H H13 1 0.45159033 0.90318067 0.84279767 1.0
H H14 1 0.09681933 0.54840967 0.84279767 1.0
H H15 1 0.88174300 0.11825700 0.82386900 1.0
H H16 1 0.88174300 0.76348600 0.82386900 1.0
H H17 1 0.23651400 0.11825700 0.82386900 1.0
H H18 1 0.11825700 0.88174300 0.17613100 1.0
H H19 1 0.11825700 0.23651400 0.17613100 1.0
H H20 1 0.76348600 0.88174300 0.17613100 1.0
H H21 1 0.54840967 0.45159033 0.15720233 1.0
H H22 1 0.54840967 0.09681933 0.15720233 1.0
H H23 1 0.90318067 0.45159033 0.15720233 1.0
|
[
[
1.7695662361826048,
2.1013039981322934,
1.528498598074466
],
[
0,
0,
0
],
[
-0.2545172297530793,
2.9654106334602477,
2.561488886518066
],
[
2.49725434209056,
2.9654106334602477,
-0.6242793002029897
],
[
2.965475007922467,
0.25376607863844486,
2.561488886518066
],
[
3.793649702118288,
1.2371973628043391,
0.4955083096308665
],
[
1.0418781302746492,
1.2371973628043396,
3.681276496351922
],
[
0.5736574644427421,
3.9488419176261425,
0.4955083096308665
]
] |
[
[
4.2647983457712515,
0,
-0.6268084369255338
],
[
-0.725665873406042,
4.202607996264587,
-0.6268084369255338
],
[
0,
0,
4.31061407
]
] |
[
57,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.46492
| 2.8057
| 0
| 166
| 166
|
[
"Al",
"H",
"La"
] |
mp-998422
|
mp-998422
|
CuAgF3
|
# generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62062819
_cell_length_b 5.62062819
_cell_length_c 5.62062850
_cell_angle_alpha 60.80067774
_cell_angle_beta 60.80067774
_cell_angle_gamma 60.80067041
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu2 Ag2 F6'
_cell_volume 127.82407767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
F F4 1 0.81938500 0.25000000 0.68061500 1
F F5 1 0.68061500 0.81938500 0.25000000 1
F F6 1 0.25000000 0.68061500 0.81938500 1
F F7 1 0.31938500 0.18061500 0.75000000 1
F F8 1 0.18061500 0.75000000 0.31938500 1
F F9 1 0.75000000 0.31938500 0.18061500 1
|
# generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68851239
_cell_length_b 5.68851239
_cell_length_c 13.68377278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu6 Ag6 F18'
_cell_volume 383.47221577
_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
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu2 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu5 1 0.66666667 0.33333333 0.83333333 1.0
Ag Ag6 1 0.33333333 0.66666667 0.91666667 1.0
Ag Ag7 1 0.33333333 0.66666667 0.41666667 1.0
Ag Ag8 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.75000000 1.0
Ag Ag10 1 0.66666667 0.33333333 0.58333333 1.0
Ag Ag11 1 0.66666667 0.33333333 0.08333333 1.0
F F12 1 0.56938500 0.56938500 0.25000000 1.0
F F13 1 0.43061500 0.00000000 0.25000000 1.0
F F14 1 0.00000000 0.43061500 0.25000000 1.0
F F15 1 0.23605167 0.33333333 0.08333333 1.0
F F16 1 0.09728167 0.76394833 0.08333333 1.0
F F17 1 0.66666667 0.90271833 0.08333333 1.0
F F18 1 0.23605167 0.90271833 0.58333333 1.0
F F19 1 0.09728167 0.33333333 0.58333333 1.0
F F20 1 0.66666667 0.76394833 0.58333333 1.0
F F21 1 0.90271833 0.66666667 0.41666667 1.0
F F22 1 0.76394833 0.09728167 0.41666667 1.0
F F23 1 0.33333333 0.23605167 0.41666667 1.0
F F24 1 0.90271833 0.23605167 0.91666667 1.0
F F25 1 0.76394833 0.66666667 0.91666667 1.0
F F26 1 0.33333333 0.09728167 0.91666667 1.0
F F27 1 0.56938500 0.00000000 0.75000000 1.0
F F28 1 0.43061500 0.43061500 0.75000000 1.0
F F29 1 0.00000000 0.56938500 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.2575794007468017,
2.317579204667461,
5.552333966279633
],
[
4.886369101120203,
3.476368807001192,
8.32850094941945
],
[
1.6287897003734015,
1.1587896023337307,
2.7761669831398166
],
[
3.9703676052415,
0.837179136102028,
4.346909111738071
],
[
1.3999824675025367,
1.4804000685654346,
5.586481233139817
],
[
2.773598429122969,
3.476368807001192,
3.9474445708211956
],
[
5.115176333991068,
3.154758340769489,
5.51818669941945
],
[
2.544791196252105,
3.7979792732328956,
6.757758820821196
],
[
3.741560372370636,
1.1587896023337307,
7.157223361738072
]
] |
[
[
4.906402870306967,
0,
2.742019716279634
],
[
1.6087559311866373,
4.635158409334923,
2.7420197162796334
],
[
0,
0,
5.6206285
]
] |
[
29,
29,
47,
47,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.568623
| 0
| 0.012758
| 167
| 167
|
[
"Ag",
"Cu",
"F"
] |
mp-754438
|
mp-754438
|
Na2Ni2O3
|
# generated using pymatgen
data_Na2Ni2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76913200
_cell_length_b 6.06059995
_cell_length_c 5.82438706
_cell_angle_alpha 62.44957307
_cell_angle_beta 90.00163745
_cell_angle_gamma 90.00224749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni2O3
_chemical_formula_sum 'Na4 Ni4 O6'
_cell_volume 180.55356014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65759600 0.89904000 0.23916400 1
Na Na1 1 0.84243000 0.39903700 0.73917800 1
Na Na2 1 0.15759400 0.60095800 0.26081900 1
Na Na3 1 0.34239700 0.10096500 0.76082500 1
Ni Ni4 1 0.86755700 0.92087500 0.73656600 1
Ni Ni5 1 0.63246600 0.42082700 0.23664800 1
Ni Ni6 1 0.36756500 0.57912500 0.76338200 1
Ni Ni7 1 0.13240000 0.07913200 0.26339000 1
O O8 1 0.50001400 0.50000900 0.49999800 1
O O9 1 0.99998300 0.00001200 0.99998600 1
O O10 1 0.08136500 0.75675900 0.59445700 1
O O11 1 0.41862400 0.25675800 0.09447000 1
O O12 1 0.58135100 0.74324700 0.90555700 1
O O13 1 0.91865900 0.24325700 0.40556100 1
|
# generated using pymatgen
data_Na2Ni2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82438706
_cell_length_b 5.76913200
_cell_length_c 6.16445193
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.34699764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni2O3
_chemical_formula_sum 'Na4 Ni4 O6'
_cell_volume 180.55356011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36178650 0.34240400 0.60095900 1.0
Na Na1 1 0.36178650 0.15759600 0.10095900 1.0
Na Na2 1 0.63821350 0.84240400 0.89904100 1.0
Na Na3 1 0.63821350 0.65759600 0.39904100 1.0
Ni Ni4 1 0.84254950 0.13244300 0.57912400 1.0
Ni Ni5 1 0.84254950 0.36755700 0.07912400 1.0
Ni Ni6 1 0.15745050 0.63244300 0.92087600 1.0
Ni Ni7 1 0.15745050 0.86755700 0.42087600 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.14877450 0.91863500 0.74324000 1.0
O O11 1 0.14877450 0.58136500 0.24324000 1.0
O O12 1 0.85122550 0.41863500 0.75676000 1.0
O O13 1 0.85122550 0.08136500 0.25676000 1.0
|
[
[
1.9753276270979632,
3.928900369738351,
2.661453719065002
],
[
0.9090262754029942,
1.34686535894187,
4.344801716684315
],
[
4.859906479364889,
3.817075564515301,
4.409558866915197
],
[
3.793783970275532,
1.2350818651222737,
6.092867803108044
],
[
0.7640651369893894,
1.3603535321694202,
1.189192639826759
],
[
2.120305761220313,
3.9418928061244602,
5.566483690557892
],
[
3.6485866116293906,
1.221877707793466,
3.188048600121626
],
[
5.005254147130158,
3.80379911223045,
7.565205653301515
],
[
2.884454839089561,
2.5819730436913018,
4.377111942327204
],
[
0.00009807439298459658,
0.00007229495604389121,
6.060564934233105
],
[
5.299701921253774,
2.0941938113401575,
2.5664904791595284
],
[
3.3539798436311217,
4.676089396149983,
6.943812087262918
],
[
2.415235600427988,
0.4876966095442378,
1.8104070607920506
],
[
0.46923083479051897,
3.0696386696829476,
6.187686258921612
]
] |
[
[
5.769131995561556,
0,
-0.0002263005510269545
],
[
-0.00006078144343412233,
5.163925431680876,
2.693948543873944
],
[
0,
0,
6.06059995
]
] |
[
11,
11,
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.260018
| 0
| 0.052535
| 14
| 14
|
[
"Na",
"Ni",
"O"
] |
mp-1227389
|
mp-1227389
|
BiPbIO2
|
# generated using pymatgen
data_BiPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51551144
_cell_length_b 7.51551144
_cell_length_c 7.51551144
_cell_angle_alpha 148.55200332
_cell_angle_beta 148.55200332
_cell_angle_gamma 45.07115435
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPbIO2
_chemical_formula_sum 'Bi1 Pb1 I1 O2'
_cell_volume 115.18327577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33422200 0.33422200 0.00000000 1
Pb Pb1 1 0.65956800 0.65956800 0.00000000 1
I I2 1 0.99334700 0.99334700 0.00000000 1
O O3 1 0.75643100 0.25643100 0.50000000 1
O O4 1 0.25643100 0.75643100 0.50000000 1
|
# generated using pymatgen
data_BiPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07346200
_cell_length_b 4.07346200
_cell_length_c 13.88328000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPbIO2
_chemical_formula_sum 'Bi2 Pb2 I2 O4'
_cell_volume 230.36655142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.33422200 1.0
Bi Bi1 1 0.50000000 0.50000000 0.83422200 1.0
Pb Pb2 1 0.50000000 0.50000000 0.15956800 1.0
Pb Pb3 1 0.00000000 0.00000000 0.65956800 1.0
I I4 1 0.50000000 0.50000000 0.49334700 1.0
I I5 1 0.00000000 0.00000000 0.99334700 1.0
O O6 1 0.50000000 0.00000000 0.25643100 1.0
O O7 1 0.00000000 0.50000000 0.25643100 1.0
O O8 1 0.00000000 0.50000000 0.75643100 1.0
O O9 1 0.50000000 0.00000000 0.75643100 1.0
|
[
[
1.2066177786573382,
1.3063699240782334,
4.285787788028454
],
[
2.3811911694426557,
2.5780463227568275,
0.9422456190037516
],
[
3.5862096168891666,
3.8826846975164435,
5.222352739720965
],
[
2.8862876018540864,
1.0023090819913274,
2.7362985171753658
],
[
0.7703756235662302,
2.956653685396,
2.736298517305895
]
] |
[
[
3.9210262117275136,
0,
-1.1039230527286623
],
[
-0.310797744848199,
3.9086892068093455,
-1.1039230524676036
],
[
0,
0,
7.515511440000001
]
] |
[
83,
82,
53,
8,
8
] |
[
1,
1,
1
] | -1.453001
| 1.7573
| 0
| 107
| 107
|
[
"Bi",
"I",
"O",
"Pb"
] |
mp-8850
|
mp-8850
|
Dy2S3
|
# generated using pymatgen
data_Dy2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88881100
_cell_length_b 7.31103400
_cell_length_c 15.19958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2S3
_chemical_formula_sum 'Dy8 S12'
_cell_volume 432.14288854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.26638700 0.04260700 1
Dy Dy1 1 0.75000000 0.73361300 0.95739300 1
Dy Dy2 1 0.25000000 0.76638700 0.45739300 1
Dy Dy3 1 0.75000000 0.23361300 0.54260700 1
Dy Dy4 1 0.75000000 0.35864800 0.29539900 1
Dy Dy5 1 0.25000000 0.64135200 0.70460100 1
Dy Dy6 1 0.75000000 0.85864800 0.20460100 1
Dy Dy7 1 0.25000000 0.14135200 0.79539900 1
S S8 1 0.25000000 0.15007100 0.21822200 1
S S9 1 0.75000000 0.84992900 0.78177800 1
S S10 1 0.25000000 0.65007100 0.28177800 1
S S11 1 0.75000000 0.34992900 0.71822200 1
S S12 1 0.75000000 0.12316000 0.93227600 1
S S13 1 0.25000000 0.87684000 0.06772400 1
S S14 1 0.75000000 0.62316000 0.56772400 1
S S15 1 0.25000000 0.37684000 0.43227600 1
S S16 1 0.25000000 0.01002900 0.60778500 1
S S17 1 0.75000000 0.98997100 0.39221500 1
S S18 1 0.25000000 0.51002900 0.89221500 1
S S19 1 0.75000000 0.48997100 0.10778500 1
|
# generated using pymatgen
data_Dy2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88881100
_cell_length_b 7.31103400
_cell_length_c 15.19958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2S3
_chemical_formula_sum 'Dy8 S12'
_cell_volume 432.14288854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.76638700 0.54260700 1.0
Dy Dy1 1 0.75000000 0.23361300 0.45739300 1.0
Dy Dy2 1 0.25000000 0.26638700 0.95739300 1.0
Dy Dy3 1 0.75000000 0.73361300 0.04260700 1.0
Dy Dy4 1 0.75000000 0.85864800 0.79539900 1.0
Dy Dy5 1 0.25000000 0.14135200 0.20460100 1.0
Dy Dy6 1 0.75000000 0.35864800 0.70460100 1.0
Dy Dy7 1 0.25000000 0.64135200 0.29539900 1.0
S S8 1 0.25000000 0.65007100 0.71822200 1.0
S S9 1 0.75000000 0.34992900 0.28177800 1.0
S S10 1 0.25000000 0.15007100 0.78177800 1.0
S S11 1 0.75000000 0.84992900 0.21822200 1.0
S S12 1 0.75000000 0.62316000 0.43227600 1.0
S S13 1 0.25000000 0.37684000 0.56772400 1.0
S S14 1 0.75000000 0.12316000 0.06772400 1.0
S S15 1 0.25000000 0.87684000 0.93227600 1.0
S S16 1 0.25000000 0.51002900 0.10778500 1.0
S S17 1 0.75000000 0.48997100 0.89221500 1.0
S S18 1 0.25000000 0.01002900 0.39221500 1.0
S S19 1 0.75000000 0.98997100 0.60778500 1.0
|
[
[
0.9722027499999999,
1.947564414158,
0.6476087180950002
],
[
2.9166082499999995,
5.363469585842,
14.551976281905002
],
[
0.9722027499999997,
5.603081414158001,
6.952183781905001
],
[
2.91660825,
1.707952585842,
8.247401218095
],
[
2.91660825,
2.6220877220320005,
4.489942209415001
],
[
0.9722027499999997,
4.688946277968,
10.709642790585
],
[
2.9166082499999995,
6.277604722032,
3.1098502905850007
],
[
0.9722027499999999,
1.033429277968,
12.089734709415
],
[
0.9722027499999999,
1.097174183414,
3.3168838378700003
],
[
2.9166082499999995,
6.213859816586001,
11.882701162130001
],
[
0.9722027499999997,
4.752691183414,
4.2829086621300005
],
[
2.91660825,
2.558342816586,
10.916676337870001
],
[
2.91660825,
0.9004269474400001,
14.170208305460001
],
[
0.9722027499999996,
6.41060705256,
1.0293766945400007
],
[
2.9166082499999995,
4.55594394744,
8.629169194540001
],
[
0.9722027499999998,
2.75509005256,
6.570415805460001
],
[
0.97220275,
0.073322359986,
9.238079769225001
],
[
2.9166082499999995,
7.237711640014001,
5.961505230775001
],
[
0.9722027499999998,
3.728839359986,
13.561297730775001
],
[
2.91660825,
3.582194640014,
1.6382872692250006
]
] |
[
[
3.888811,
0,
2.381209971819509e-16
],
[
-4.476717193278736e-16,
7.311034,
4.476717193278736e-16
],
[
0,
0,
15.199585
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.364233
| 0.7606
| 0.005891
| 62
| 62
|
[
"Dy",
"S"
] |
mp-1105801
|
mp-1105801
|
Er3Tl5
|
# generated using pymatgen
data_Er3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48365435
_cell_length_b 6.48365435
_cell_length_c 10.60243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.69586260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tl5
_chemical_formula_sum 'Er6 Tl10'
_cell_volume 431.12211651
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61713800 0.61713800 0.25000000 1
Er Er1 1 0.38286200 0.38286200 0.75000000 1
Er Er2 1 0.79497700 0.20502300 0.50000000 1
Er Er3 1 0.79497700 0.20502300 0.00000000 1
Er Er4 1 0.20502300 0.79497700 0.50000000 1
Er Er5 1 0.20502300 0.79497700 0.00000000 1
Tl Tl6 1 0.00203200 0.00203200 0.25000000 1
Tl Tl7 1 0.99796800 0.99796800 0.75000000 1
Tl Tl8 1 0.30212000 0.30212000 0.04321700 1
Tl Tl9 1 0.69788000 0.69788000 0.95678300 1
Tl Tl10 1 0.30212000 0.30212000 0.45678300 1
Tl Tl11 1 0.69788000 0.69788000 0.54321700 1
Tl Tl12 1 0.06155900 0.51601200 0.25000000 1
Tl Tl13 1 0.48398800 0.93844100 0.75000000 1
Tl Tl14 1 0.93844100 0.48398800 0.75000000 1
Tl Tl15 1 0.51601200 0.06155900 0.25000000 1
|
# generated using pymatgen
data_Er3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92127401
_cell_length_b 10.26667001
_cell_length_c 10.60243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Tl5
_chemical_formula_sum 'Er12 Tl20'
_cell_volume 862.24423430
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61713800 0.00000000 0.25000000 1.0
Er Er1 1 0.38286200 0.00000000 0.75000000 1.0
Er Er2 1 0.50000000 0.29497700 0.50000000 1.0
Er Er3 1 0.50000000 0.29497700 0.00000000 1.0
Er Er4 1 0.50000000 0.70502300 0.50000000 1.0
Er Er5 1 0.50000000 0.70502300 0.00000000 1.0
Er Er6 1 0.11713800 0.50000000 0.25000000 1.0
Er Er7 1 0.88286200 0.50000000 0.75000000 1.0
Er Er8 1 0.00000000 0.79497700 0.50000000 1.0
Er Er9 1 0.00000000 0.79497700 0.00000000 1.0
Er Er10 1 0.00000000 0.20502300 0.50000000 1.0
Er Er11 1 0.00000000 0.20502300 0.00000000 1.0
Tl Tl12 1 0.00203200 0.00000000 0.25000000 1.0
Tl Tl13 1 0.99796800 0.00000000 0.75000000 1.0
Tl Tl14 1 0.30212000 0.00000000 0.04321700 1.0
Tl Tl15 1 0.69788000 0.00000000 0.95678300 1.0
Tl Tl16 1 0.30212000 0.00000000 0.45678300 1.0
Tl Tl17 1 0.69788000 0.00000000 0.54321700 1.0
Tl Tl18 1 0.28878550 0.77277350 0.25000000 1.0
Tl Tl19 1 0.71121450 0.77277350 0.75000000 1.0
Tl Tl20 1 0.71121450 0.22722650 0.75000000 1.0
Tl Tl21 1 0.28878550 0.22722650 0.25000000 1.0
Tl Tl22 1 0.50203200 0.50000000 0.25000000 1.0
Tl Tl23 1 0.49796800 0.50000000 0.75000000 1.0
Tl Tl24 1 0.80212000 0.50000000 0.04321700 1.0
Tl Tl25 1 0.19788000 0.50000000 0.95678300 1.0
Tl Tl26 1 0.80212000 0.50000000 0.45678300 1.0
Tl Tl27 1 0.19788000 0.50000000 0.54321700 1.0
Tl Tl28 1 0.78878550 0.27277350 0.25000000 1.0
Tl Tl29 1 0.21121450 0.27277350 0.75000000 1.0
Tl Tl30 1 0.21121450 0.72722650 0.75000000 1.0
Tl Tl31 1 0.78878550 0.72722650 0.25000000 1.0
|
[
[
2.9862248939763996,
3.870410937808177,
7.9518270000000015
],
[
1.8526035268571894,
2.401137626383587,
2.6506090000000007
],
[
0.021699483109124326,
4.985736862915476,
5.301218
],
[
0.021699483109124326,
4.985736862915476,
10.602436
],
[
4.817128937724465,
1.2858117012762884,
5.301218
],
[
4.817128937724465,
1.2858117012762884,
10.602436
],
[
0.009832499351133853,
0.012743786682437665,
7.951827000000001
],
[
4.828995921482455,
6.258804777509328,
2.650609000000001
],
[
1.461906842502244,
1.894760252213616,
10.144230523388
],
[
3.376921578331345,
4.3767883119781485,
0.45820547661200006
],
[
1.461906842502244,
1.894760252213616,
5.759423476612001
],
[
3.376921578331345,
4.3767883119781485,
4.843012523388001
],
[
3.2443896090786453,
0.38607025806308093,
7.951827000000001
],
[
5.288451060062957,
3.035354246486044,
2.6506089999999998
],
[
1.594438811754944,
5.885478306128684,
2.6506089999999998
],
[
-0.449622639229368,
3.236194317705721,
7.951827000000001
]
] |
[
[
6.48365435,
0,
3.9700932732526567e-16
],
[
-1.644825929166411,
6.2715485641917645,
3.9700932732526567e-16
],
[
0,
0,
10.602436
]
] |
[
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.24106
| 0
| 0.011885
| 63
| 63
|
[
"Er",
"Tl"
] |
mp-1067986
|
mp-1067986
|
Er2InNi2
|
# generated using pymatgen
data_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34986437
_cell_length_b 7.34986437
_cell_length_c 3.58801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.04921191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InNi2
_chemical_formula_sum 'Er2 In1 Ni2'
_cell_volume 99.68528714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36061200 0.63938800 0.50000000 1
Er Er1 1 0.63938800 0.36061200 0.50000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.19908600 0.80091400 0.00000000 1
Ni Ni4 1 0.80091400 0.19908600 0.00000000 1
|
# generated using pymatgen
data_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92224800
_cell_length_b 14.16679200
_cell_length_c 3.58801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InNi2
_chemical_formula_sum 'Er4 In2 Ni4'
_cell_volume 199.37057434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.13938800 0.50000000 1.0
Er Er1 1 0.00000000 0.36061200 0.50000000 1.0
Er Er2 1 0.00000000 0.63938800 0.50000000 1.0
Er Er3 1 0.50000000 0.86061200 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.30091400 0.00000000 1.0
Ni Ni7 1 0.00000000 0.19908600 0.00000000 1.0
Ni Ni8 1 0.00000000 0.80091400 0.00000000 1.0
Ni Ni9 1 0.50000000 0.69908600 0.00000000 1.0
|
[
[
1.7940085000000003,
2.416916955779165,
1.3798130488067164
],
[
1.7940085000000001,
1.363130457965173,
4.923499398410242
],
[
0,
0,
0
],
[
4.868579895109775e-16,
3.027492894331633,
3.5851560873845023
],
[
1.210199967784088e-16,
0.7525545194127049,
2.7181563598324554
]
] |
[
[
3.588017,
0,
2.1970267671681442e-16
],
[
6.078779862893862e-16,
3.7800474137443385,
-1.0465519227830415
],
[
0,
0,
7.34986437
]
] |
[
68,
68,
49,
28,
28
] |
[
1,
1,
1
] | -0.543732
| 0
| 0
| 65
| 65
|
[
"Er",
"In",
"Ni"
] |
mp-1104934
|
mp-1104934
|
Pr3Zn11
|
# generated using pymatgen
data_Pr3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51558600
_cell_length_b 8.36951187
_cell_length_c 8.36951187
_cell_angle_alpha 65.12238943
_cell_angle_beta 74.34977603
_cell_angle_gamma 74.34977603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Zn11
_chemical_formula_sum 'Pr3 Zn11'
_cell_volume 271.86381574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.30078900 0.69921100 0.69921100 1
Pr Pr2 1 0.69921100 0.30078900 0.30078900 1
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1
Zn Zn4 1 0.50000000 0.30215900 0.69784100 1
Zn Zn5 1 0.50000000 0.69784100 0.30215900 1
Zn Zn6 1 0.33848900 0.30183100 0.02119100 1
Zn Zn7 1 0.66151100 0.69816900 0.97880900 1
Zn Zn8 1 0.33848900 0.02119100 0.30183100 1
Zn Zn9 1 0.66151100 0.97880900 0.69816900 1
Zn Zn10 1 0.13717200 0.58179600 0.14386000 1
Zn Zn11 1 0.86282800 0.41820400 0.85614000 1
Zn Zn12 1 0.13717200 0.14386000 0.58179600 1
Zn Zn13 1 0.86282800 0.85614000 0.41820400 1
|
# generated using pymatgen
data_Pr3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51558600
_cell_length_b 9.00894401
_cell_length_c 13.36575201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Zn11
_chemical_formula_sum 'Pr6 Zn22'
_cell_volume 543.72763212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.19921100 1.0
Pr Pr2 1 0.50000000 0.50000000 0.80078900 1.0
Pr Pr3 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.69921100 1.0
Pr Pr5 1 0.00000000 0.00000000 0.30078900 1.0
Zn Zn6 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.30215900 0.00000000 1.0
Zn Zn8 1 0.50000000 0.69784100 0.00000000 1.0
Zn Zn9 1 0.00000000 0.64032000 0.66151100 1.0
Zn Zn10 1 0.00000000 0.35968000 0.33848900 1.0
Zn Zn11 1 0.00000000 0.35968000 0.66151100 1.0
Zn Zn12 1 0.00000000 0.64032000 0.33848900 1.0
Zn Zn13 1 0.00000000 0.71896800 0.86282800 1.0
Zn Zn14 1 0.00000000 0.28103200 0.13717200 1.0
Zn Zn15 1 0.00000000 0.28103200 0.86282800 1.0
Zn Zn16 1 0.00000000 0.71896800 0.13717200 1.0
Zn Zn17 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn18 1 0.00000000 0.80215900 0.50000000 1.0
Zn Zn19 1 0.00000000 0.19784100 0.50000000 1.0
Zn Zn20 1 0.50000000 0.14032000 0.16151100 1.0
Zn Zn21 1 0.50000000 0.85968000 0.83848900 1.0
Zn Zn22 1 0.50000000 0.85968000 0.16151100 1.0
Zn Zn23 1 0.50000000 0.14032000 0.83848900 1.0
Zn Zn24 1 0.50000000 0.21896800 0.36282800 1.0
Zn Zn25 1 0.50000000 0.78103200 0.63717200 1.0
Zn Zn26 1 0.50000000 0.78103200 0.36282800 1.0
Zn Zn27 1 0.50000000 0.21896800 0.63717200 1.0
|
[
[
0,
0,
0
],
[
2.2576502275070336,
5.223388017487164,
8.680308859545669
],
[
3.4488671417973715,
2.2470150761242977,
4.428242990311078
],
[
0.6791700439625964,
3.7352015468057305,
5.945204653833256
],
[
2.5845233233169944,
2.2572495283625456,
7.513530652835662
],
[
3.1219940459874107,
5.213153565248916,
5.595021197021083
],
[
1.8817993268753168,
2.254799236147841,
1.6524021715089208
],
[
3.824718042429088,
5.215603857463621,
11.456149678347824
],
[
1.5005947645999906,
0.15830531195672048,
3.0131173257989907
],
[
4.205922604704414,
7.312097781654741,
10.095434524057755
],
[
1.3867250038358747,
4.3462506382507735,
3.4195770720601444
],
[
4.319792365468531,
3.1241524553606874,
9.6889747777966
],
[
0.7918589790902674,
1.0746921890469447,
5.542959882098543
],
[
4.914658390214138,
6.395710904564516,
7.565591967758202
]
] |
[
[
4.348177281379212,
0,
1.2181425421902328
],
[
1.3583400879251928,
7.470403093611461,
3.520897437666512
],
[
0,
0,
8.36951187
]
] |
[
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.328354
| 0
| 0.001921
| 71
| 71
|
[
"Pr",
"Zn"
] |
mp-1018117
|
mp-1018117
|
CeRh
|
# generated using pymatgen
data_CeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98054687
_cell_length_b 5.98054687
_cell_length_c 4.03522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.39915179
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeRh
_chemical_formula_sum 'Ce2 Rh2'
_cell_volume 88.06240367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86298700 0.13701300 0.75000000 1
Ce Ce1 1 0.13701300 0.86298700 0.25000000 1
Rh Rh2 1 0.59715600 0.40284400 0.75000000 1
Rh Rh3 1 0.40284400 0.59715600 0.25000000 1
|
# generated using pymatgen
data_CeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85473400
_cell_length_b 11.32293201
_cell_length_c 4.03522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeRh
_chemical_formula_sum 'Ce4 Rh4'
_cell_volume 176.12480756
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63701300 0.75000000 1.0
Ce Ce1 1 0.00000000 0.86298700 0.25000000 1.0
Ce Ce2 1 0.00000000 0.13701300 0.75000000 1.0
Ce Ce3 1 0.50000000 0.36298700 0.25000000 1.0
Rh Rh4 1 0.50000000 0.90284400 0.75000000 1.0
Rh Rh5 1 0.00000000 0.59715600 0.25000000 1.0
Rh Rh6 1 0.00000000 0.40284400 0.75000000 1.0
Rh Rh7 1 0.50000000 0.09715600 0.25000000 1.0
|
[
[
3.1491016085335866,
3.026414999999999,
3.2696538886419937
],
[
0.49997028772161345,
1.008805,
1.4686174375092744
],
[
2.1790651772801706,
3.026414999999999,
0.4202597287409062
],
[
1.4700067189750299,
1.008805,
4.3180115974103614
]
] |
[
[
3.649071896255199,
0,
-1.2422755438487332
],
[
6.489128678428156e-16,
4.03522,
2.470859628427691e-16
],
[
0,
0,
5.98054687
]
] |
[
58,
58,
45,
45
] |
[
1,
1,
1
] | -0.770798
| 0
| 0
| 63
| 63
|
[
"Ce",
"Rh"
] |
mp-672661
|
mp-672661
|
GaFe3
|
# generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08933145
_cell_length_b 4.08933145
_cell_length_c 4.08933145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe3
_chemical_formula_sum 'Ga1 Fe3'
_cell_volume 48.35506155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78318800
_cell_length_b 5.78318800
_cell_length_c 5.78318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe3
_chemical_formula_sum 'Ga4 Fe12'
_cell_volume 193.42024596
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.360976613463104,
1.6694625736026099,
4.089331450000001
],
[
1.180488306731552,
0.8347312868013059,
2.044665725000002
],
[
3.541464920194655,
2.5041938604039156,
6.133997175000001
]
] |
[
[
3.5414649201946555,
0,
2.044665725
],
[
1.1804883067315508,
3.3389251472052206,
2.0446657250000007
],
[
0,
0,
4.08933145
]
] |
[
31,
26,
26,
26
] |
[
1,
1,
1
] | -0.099459
| 0
| 0.035868
| 225
| 225
|
[
"Ga",
"Fe"
] |
mp-1216470
|
mp-1216470
|
V5Fe5Si6
|
# generated using pymatgen
data_V5Fe5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86266901
_cell_length_b 6.86266901
_cell_length_c 4.72320100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.40609362
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Fe5Si6
_chemical_formula_sum 'V5 Fe5 Si6'
_cell_volume 193.78549037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99276900 0.77113600 0.00000000 1
V V1 1 0.77113600 0.99276900 0.00000000 1
V V2 1 0.76921600 0.76921600 0.50000000 1
V V3 1 0.99524700 0.22268200 0.50000000 1
V V4 1 0.22268200 0.99524700 0.50000000 1
Fe Fe5 1 0.67214900 0.33610600 0.25025900 1
Fe Fe6 1 0.33610600 0.67214900 0.25025900 1
Fe Fe7 1 0.33610600 0.67214900 0.74974100 1
Fe Fe8 1 0.67214900 0.33610600 0.74974100 1
Fe Fe9 1 0.24136500 0.24136500 0.00000000 1
Si Si10 1 0.58206300 0.58206300 0.00000000 1
Si Si11 1 0.00784500 0.40445600 0.00000000 1
Si Si12 1 0.40445600 0.00784500 0.00000000 1
Si Si13 1 0.40473000 0.40473000 0.50000000 1
Si Si14 1 0.00232300 0.58962200 0.50000000 1
Si Si15 1 0.58962200 0.00232300 0.50000000 1
|
# generated using pymatgen
data_V5Fe5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92418200
_cell_length_b 11.85076400
_cell_length_c 4.72320100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Fe5Si6
_chemical_formula_sum 'V10 Fe10 Si12'
_cell_volume 387.57098078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88195250 0.11081650 0.00000000 1.0
V V1 1 0.88195250 0.88918350 0.00000000 1.0
V V2 1 0.76921600 0.00000000 0.50000000 1.0
V V3 1 0.60896450 0.38628250 0.50000000 1.0
V V4 1 0.60896450 0.61371750 0.50000000 1.0
V V5 1 0.38195250 0.61081650 0.00000000 1.0
V V6 1 0.38195250 0.38918350 0.00000000 1.0
V V7 1 0.26921600 0.50000000 0.50000000 1.0
V V8 1 0.10896450 0.88628250 0.50000000 1.0
V V9 1 0.10896450 0.11371750 0.50000000 1.0
Fe Fe10 1 0.50412750 0.16802150 0.25025900 1.0
Fe Fe11 1 0.50412750 0.83197850 0.25025900 1.0
Fe Fe12 1 0.50412750 0.83197850 0.74974100 1.0
Fe Fe13 1 0.50412750 0.16802150 0.74974100 1.0
Fe Fe14 1 0.24136500 0.00000000 0.00000000 1.0
Fe Fe15 1 0.00412750 0.66802150 0.25025900 1.0
Fe Fe16 1 0.00412750 0.33197850 0.25025900 1.0
Fe Fe17 1 0.00412750 0.33197850 0.74974100 1.0
Fe Fe18 1 0.00412750 0.66802150 0.74974100 1.0
Fe Fe19 1 0.74136500 0.50000000 0.00000000 1.0
Si Si20 1 0.58206300 0.00000000 0.00000000 1.0
Si Si21 1 0.20615050 0.80169450 0.00000000 1.0
Si Si22 1 0.20615050 0.19830550 0.00000000 1.0
Si Si23 1 0.40473000 0.00000000 0.50000000 1.0
Si Si24 1 0.29597250 0.70635050 0.50000000 1.0
Si Si25 1 0.29597250 0.29364950 0.50000000 1.0
Si Si26 1 0.08206300 0.50000000 0.00000000 1.0
Si Si27 1 0.70615050 0.30169450 0.00000000 1.0
Si Si28 1 0.70615050 0.69830550 0.00000000 1.0
Si Si29 1 0.90473000 0.50000000 0.50000000 1.0
Si Si30 1 0.79597250 0.20635050 0.50000000 1.0
Si Si31 1 0.79597250 0.79364950 0.50000000 1.0
|
[
[
4.723201,
4.610231712210368,
4.214666956453975
],
[
-3.6343005429298515e-16,
5.93526320480353,
1.9468704845984213
],
[
2.3616004999999998,
4.598753004320392,
2.6869662392569666
],
[
2.3616005,
1.3313029324767993,
6.0797135394565265
],
[
2.3616004999999998,
5.950077912174028,
-1.8253375191813395
],
[
3.5411774409410004,
2.0094076010770836,
3.4802115413280985
],
[
3.541177440941,
4.018438557051527,
0.041747369513631935
],
[
1.182023559059,
4.018438557051527,
0.041747369513631935
],
[
1.182023559059,
2.0094076010770836,
3.4802115413280985
],
[
-8.835821329476077e-17,
1.4429991301374276,
0.8431176760991163
],
[
4.723201,
3.4798599742513683,
2.0332177569377494
],
[
-1.4806210310668807e-16,
2.4180376449728147,
-1.3089953902398528
],
[
4.723201,
0.04690128301919549,
2.749213570064358
],
[
2.3616005,
2.419675752244613,
1.4137717442363031
],
[
2.3616005,
3.525051408074453,
-1.9708163718561864
],
[
2.3616005,
0.013888040848131437,
4.038553172048804
]
] |
[
[
4.723201,
0,
2.8921264931897893e-16
],
[
-3.6607715822410365e-16,
5.97849369269541,
-3.369545831000907
],
[
0,
0,
6.86266901
]
] |
[
23,
23,
23,
23,
23,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.446236
| 0
| 0.055845
| 38
| 38
|
[
"Fe",
"Si",
"V"
] |
mp-568789
|
mp-568789
|
TiSe
|
# generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42125770
_cell_length_b 3.42125770
_cell_length_c 6.83150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999429
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSe
_chemical_formula_sum 'Ti2 Se2'
_cell_volume 69.24976537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1
Se Se2 1 0.33333300 0.66666700 0.25000000 1
Se Se3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42125770
_cell_length_b 3.42125770
_cell_length_c 6.83150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSe
_chemical_formula_sum 'Ti2 Se2'
_cell_volume 69.24976119
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Se Se2 1 0.33333333 0.66666667 0.25000000 1.0
Se Se3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.41575
],
[
1.7106289976385913,
0.9876319986179785,
5.1236250000000005
],
[
7.615664397154708e-16,
1.975263997235957,
1.7078750000000005
]
] |
[
[
3.4212579952771818,
0,
9.69163512556601e-16
],
[
-1.7106289976385904,
2.962895995853935,
2.0949161456816177e-16
],
[
0,
0,
6.8315
]
] |
[
22,
22,
34,
34
] |
[
1,
1,
1
] | -1.323211
| 0
| 0.039932
| 194
| 194
|
[
"Ti",
"Se"
] |
mp-1299512
|
mp-1299512
|
Zn2FeWO6
|
# generated using pymatgen
data_Zn2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33647843
_cell_length_b 7.61720577
_cell_length_c 5.65867355
_cell_angle_alpha 94.69295943
_cell_angle_beta 90.09071674
_cell_angle_gamma 90.23385369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2FeWO6
_chemical_formula_sum 'Zn4 Fe2 W2 O12'
_cell_volume 229.24624171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.51316300 0.28259900 0.93200800 1
Zn Zn1 1 0.01302700 0.78248200 0.43114900 1
Zn Zn2 1 0.00897700 0.24049200 0.51166300 1
Zn Zn3 1 0.50915200 0.74097500 0.01081200 1
Fe Fe4 1 0.51252300 0.99195000 0.50870700 1
Fe Fe5 1 0.01235400 0.49176400 0.00840100 1
W W6 1 0.51074500 0.49495500 0.50269700 1
W W7 1 0.01076500 0.99492300 0.00267700 1
O O8 1 0.22027800 0.41075900 0.68835900 1
O O9 1 0.72090100 0.91002700 0.18854300 1
O O10 1 0.16265900 0.04322100 0.32925500 1
O O11 1 0.66266400 0.54338100 0.82919100 1
O O12 1 0.64641700 0.24957200 0.53706800 1
O O13 1 0.14683900 0.74967300 0.03558600 1
O O14 1 0.31552100 0.05876200 0.85529200 1
O O15 1 0.81587600 0.55796700 0.35516100 1
O O16 1 0.87488300 0.22847200 0.01665800 1
O O17 1 0.37551700 0.72862000 0.51544200 1
O O18 1 0.34888500 0.41756100 0.21248200 1
O O19 1 0.84904700 0.91784500 0.71214300 1
|
# generated using pymatgen
data_Zn2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30262589
_cell_length_b 5.30262589
_cell_length_c 14.14956989
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2FeWO6
_chemical_formula_sum 'Zn6 Fe3 W3 O18'
_cell_volume 344.55284993
_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
Zn Zn0 1 0.33333333 0.66666667 0.45547533 1.0
Zn Zn1 1 0.66666667 0.33333333 0.58165333 1.0
Zn Zn2 1 0.00000000 0.00000000 0.78880867 1.0
Zn Zn3 1 0.33333333 0.66666667 0.91498667 1.0
Zn Zn4 1 0.66666667 0.33333333 0.12214200 1.0
Zn Zn5 1 0.00000000 0.00000000 0.24832000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.49958900 1.0
Fe Fe7 1 0.66666667 0.33333333 0.83292233 1.0
Fe Fe8 1 0.33333333 0.66666667 0.16625567 1.0
W W9 1 0.33333333 0.66666667 0.66923867 1.0
W W10 1 0.00000000 0.00000000 0.00257200 1.0
W W11 1 0.66666667 0.33333333 0.33590533 1.0
O O12 1 0.63083867 0.67797933 0.57913533 1.0
O O13 1 0.32202067 0.95285933 0.57913533 1.0
O O14 1 0.04714067 0.36916133 0.57913533 1.0
O O15 1 0.35663583 0.31979167 0.40620067 1.0
O O16 1 0.96315583 0.64336417 0.40620067 1.0
O O17 1 0.68020833 0.03684417 0.40620067 1.0
O O18 1 0.29750533 0.01131267 0.91246867 1.0
O O19 1 0.98868733 0.28619267 0.91246867 1.0
O O20 1 0.71380733 0.70249467 0.91246867 1.0
O O21 1 0.02330250 0.65312500 0.73953400 1.0
O O22 1 0.62982250 0.97669750 0.73953400 1.0
O O23 1 0.34687500 0.37017750 0.73953400 1.0
O O24 1 0.96417200 0.34464600 0.24580200 1.0
O O25 1 0.65535400 0.61952600 0.24580200 1.0
O O26 1 0.38047400 0.03582800 0.24580200 1.0
O O27 1 0.68996917 0.98645833 0.07286733 1.0
O O28 1 0.29648917 0.31003083 0.07286733 1.0
O O29 1 0.01354167 0.70351083 0.07286733 1.0
|
[
[
2.5972358568531977,
0.3834539464442044,
5.422509030990358
],
[
5.260744726234472,
3.2081445006579,
1.3720211413118046
],
[
5.283230789335849,
2.7540703295199918,
5.537657871760548
],
[
2.6086461340901113,
5.578715766196749,
1.5043910024343228
],
[
2.5960587342372703,
2.7707412594189367,
-0.1767532137936022
],
[
5.259749705499365,
5.592313063891727,
3.3907455575122745
],
[
2.6054817106856474,
2.8046358090443295,
3.606138790212826
],
[
5.268167198771742,
5.624594661571551,
-0.44460473209123247
],
[
4.157553947695248,
1.7575592911492262,
4.32710640914361
],
[
1.4805897988581773,
4.576367646484505,
0.3035833768771642
],
[
4.461137977355934,
3.782795289265173,
6.95920951874334
],
[
1.7983181670948398,
0.9633101708758096,
3.391733923728487
],
[
1.881849934551178,
2.6107939512782132,
5.494139398227366
],
[
4.542374314773989,
5.43899803368103,
1.4417146809410681
],
[
3.6511070410681534,
0.8161085669203416,
7.087699478352292
],
[
0.9755696390672634,
3.6366934252725924,
3.064504657144683
],
[
0.6570102218997637,
5.545746126078606,
5.418904273305511
],
[
3.3272552769388355,
2.7327579330084517,
1.8292195769800716
],
[
3.466088339445062,
4.441359056886791,
4.057778447986654
],
[
0.8024277255429745,
1.6234248538297045,
0.48923442223026564
]
] |
[
[
5.336433980451995,
0,
-0.021780866202844633
],
[
-0.010849112956070347,
5.6396921173697505,
-0.462970261998722
],
[
0,
0,
7.617205769999999
]
] |
[
30,
30,
30,
30,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.871203
| 2.1255
| 0.058775
| 146
| 146
|
[
"Fe",
"O",
"W",
"Zn"
] |
mp-30187
|
mp-30187
|
Ga2Te4O11
|
# generated using pymatgen
data_Ga2Te4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462300
_cell_length_b 6.66145738
_cell_length_c 8.39387045
_cell_angle_alpha 104.59457514
_cell_angle_beta 89.07386156
_cell_angle_gamma 110.16792438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Te4O11
_chemical_formula_sum 'Ga2 Te4 O11'
_cell_volume 265.58405534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39015400 0.57493600 0.60516200 1
Ga Ga1 1 0.10032000 0.97466800 0.98880300 1
Te Te2 1 0.35552900 0.59950000 0.19065900 1
Te Te3 1 0.67798500 0.18252000 0.26046600 1
Te Te4 1 0.14815700 0.00817300 0.60546100 1
Te Te5 1 0.81234400 0.44540900 0.80241800 1
O O6 1 0.44230500 0.18182200 0.08961800 1
O O7 1 0.97386900 0.44283300 0.19025200 1
O O8 1 0.82881200 0.97081100 0.13758100 1
O O9 1 0.47793000 0.54038600 0.38297300 1
O O10 1 0.08513700 0.12771300 0.83123600 1
O O11 1 0.01939500 0.40073800 0.61535500 1
O O12 1 0.44815800 0.26713700 0.59553900 1
O O13 1 0.35240700 0.88884300 0.30054600 1
O O14 1 0.37264000 0.86720500 0.66428800 1
O O15 1 0.11643000 0.68954100 0.94324900 1
O O16 1 0.70162600 0.67296600 0.75629500 1
|
# generated using pymatgen
data_Ga2Te4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462300
_cell_length_b 6.66145738
_cell_length_c 8.39387045
_cell_angle_alpha 104.59457514
_cell_angle_beta 89.07386156
_cell_angle_gamma 110.16792438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Te4O11
_chemical_formula_sum 'Ga2 Te4 O11'
_cell_volume 265.58405515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39015400 0.57493600 0.60516200 1.0
Ga Ga1 1 0.10032000 0.97466800 0.98880300 1.0
Te Te2 1 0.35552900 0.59950000 0.19065900 1.0
Te Te3 1 0.67798500 0.18252000 0.26046600 1.0
Te Te4 1 0.14815700 0.00817300 0.60546100 1.0
Te Te5 1 0.81234400 0.44540900 0.80241800 1.0
O O6 1 0.44230500 0.18182200 0.08961800 1.0
O O7 1 0.97386900 0.44283300 0.19025200 1.0
O O8 1 0.82881200 0.97081100 0.13758100 1.0
O O9 1 0.47793000 0.54038600 0.38297300 1.0
O O10 1 0.08513700 0.12771300 0.83123600 1.0
O O11 1 0.01939500 0.40073800 0.61535500 1.0
O O12 1 0.44815800 0.26713700 0.59553900 1.0
O O13 1 0.35240700 0.88884300 0.30054600 1.0
O O14 1 0.37264000 0.86720500 0.66428800 1.0
O O15 1 0.11643000 0.68954100 0.94324900 1.0
O O16 1 0.70162600 0.67296600 0.75629500 1.0
|
[
[
4.503015609056233,
3.468979252426618,
4.330968891800819
],
[
6.930220583986229,
5.880833814553529,
1.8062713546564622
],
[
4.740343663970278,
3.617190542651283,
7.854420210051657
],
[
2.102920497379589,
1.1012670856458917,
6.5412171318998595
],
[
4.485563276769915,
0.049313258223667944,
3.3976397569662953
],
[
1.995070037874137,
2.6874549164499837,
2.422021892164559
],
[
3.3372274129995265,
1.0970555777246729,
7.994100381038849
],
[
1.1421958302975828,
2.6719121594226776,
7.542447395933098
],
[
3.101298977927617,
5.857561914765362,
8.883089237115605
],
[
3.9643002458018977,
3.2605156440052645,
6.130560171103621
],
[
5.087374650770356,
0.7705792423246426,
1.7085084843723726
],
[
6.051848645834785,
2.4179244431709583,
3.9844417539357604
],
[
3.500187283773477,
1.6118188990696176,
3.8901734315352603
],
[
5.413481756631208,
5.3629933169337685,
7.417981112750983
],
[
5.258266049700303,
5.232436571375988,
4.326742485295871
],
[
6.198543933131456,
4.160469030809521,
1.708683295285492
],
[
3.0921896363085604,
4.060460801878003,
3.200521366122435
]
] |
[
[
5.243937856756728,
0,
0.08477126047580409
],
[
2.269854527920622,
6.033678970227327,
1.6785389277199412
],
[
0,
0,
8.39387045
]
] |
[
31,
31,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.71458
| 3.5266
| 0.007857
| 1
| 1
|
[
"Ga",
"O",
"Te"
] |
mp-755756
|
mp-755756
|
Y2TeO2
|
# generated using pymatgen
data_Y2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87021388
_cell_length_b 6.87021388
_cell_length_c 6.87021388
_cell_angle_alpha 146.59161045
_cell_angle_beta 146.59161045
_cell_angle_gamma 47.96885255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TeO2
_chemical_formula_sum 'Y2 Te1 O2'
_cell_volume 97.90832057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33728800 0.33728800 0.00000000 1
Y Y1 1 0.66271200 0.66271200 0.00000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Y2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94942000
_cell_length_b 3.94942000
_cell_length_c 12.55402399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TeO2
_chemical_formula_sum 'Y4 Te2 O4'
_cell_volume 195.81664072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66271200 1.0
Y Y1 1 0.50000000 0.50000000 0.83728800 1.0
Y Y2 1 0.50000000 0.50000000 0.16271200 1.0
Y Y3 1 0.00000000 0.00000000 0.33728800 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.1609783508676768,
1.2706952900959916,
3.8687132920111127
],
[
2.281119651040712,
2.4966942704457167,
0.7311319229199623
],
[
0,
0,
0
],
[
2.7519046079163214,
0.9418473901354271,
2.299922607360151
],
[
0.6901933939920678,
2.825542170406282,
2.2999226075709243
]
] |
[
[
3.782760214878448,
0,
-1.1351843327452362
],
[
-0.34066221297005883,
3.767389560541709,
-1.1351843323236892
],
[
0,
0,
6.8702138800000006
]
] |
[
39,
39,
52,
8,
8
] |
[
1,
1,
1
] | -3.292082
| 1.0723
| 0
| 139
| 139
|
[
"O",
"Te",
"Y"
] |
mp-1212851
|
mp-1212851
|
Dy3Fe2Si7
|
# generated using pymatgen
data_Dy3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40407096
_cell_length_b 12.40407096
_cell_length_c 4.08779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.29457727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Fe2Si7
_chemical_formula_sum 'Dy3 Fe2 Si7'
_cell_volume 201.70675494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09770300 0.90229700 0.50000000 1
Dy Dy1 1 0.46682800 0.53317200 0.50000000 1
Dy Dy2 1 0.78189600 0.21810400 0.00000000 1
Fe Fe3 1 0.65536300 0.34463700 0.00000000 1
Fe Fe4 1 0.90994600 0.09005400 0.00000000 1
Si Si5 1 0.37136400 0.62863600 0.00000000 1
Si Si6 1 0.56261700 0.43738300 0.00000000 1
Si Si7 1 0.87209200 0.12790800 0.50000000 1
Si Si8 1 0.00277200 0.99722800 0.00000000 1
Si Si9 1 0.19366300 0.80633700 0.00000000 1
Si Si10 1 0.28909100 0.71090900 0.50000000 1
Si Si11 1 0.69336500 0.30663500 0.50000000 1
|
# generated using pymatgen
data_Dy3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03161200
_cell_length_b 24.47835800
_cell_length_c 4.08779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Fe2Si7
_chemical_formula_sum 'Dy6 Fe4 Si14'
_cell_volume 403.41350979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90229700 0.50000000 1.0
Dy Dy1 1 0.00000000 0.53317200 0.50000000 1.0
Dy Dy2 1 0.50000000 0.71810400 0.00000000 1.0
Dy Dy3 1 0.50000000 0.40229700 0.50000000 1.0
Dy Dy4 1 0.50000000 0.03317200 0.50000000 1.0
Dy Dy5 1 0.00000000 0.21810400 0.00000000 1.0
Fe Fe6 1 0.50000000 0.84463700 0.00000000 1.0
Fe Fe7 1 0.50000000 0.59005400 0.00000000 1.0
Fe Fe8 1 0.00000000 0.34463700 0.00000000 1.0
Fe Fe9 1 0.00000000 0.09005400 0.00000000 1.0
Si Si10 1 0.00000000 0.62863600 0.00000000 1.0
Si Si11 1 0.50000000 0.93738300 0.00000000 1.0
Si Si12 1 0.50000000 0.62790800 0.50000000 1.0
Si Si13 1 0.00000000 0.99722800 0.00000000 1.0
Si Si14 1 0.00000000 0.80633700 0.00000000 1.0
Si Si15 1 0.00000000 0.71090900 0.50000000 1.0
Si Si16 1 0.50000000 0.80663500 0.50000000 1.0
Si Si17 1 0.50000000 0.12863600 0.00000000 1.0
Si Si18 1 0.00000000 0.43738300 0.00000000 1.0
Si Si19 1 0.00000000 0.12790800 0.50000000 1.0
Si Si20 1 0.50000000 0.49722800 0.00000000 1.0
Si Si21 1 0.50000000 0.30633700 0.00000000 1.0
Si Si22 1 0.50000000 0.21090900 0.50000000 1.0
Si Si23 1 0.00000000 0.30663500 0.50000000 1.0
|
[
[
0.38866431915061805,
2.043899,
2.359816456871369
],
[
1.8570503135056697,
2.043899,
11.275277083900669
],
[
3.110396574174705,
4.087798,
6.481030299550831
],
[
2.607045988265521,
4.087798,
3.4248840631271324
],
[
3.619781813801293,
4.087798,
9.573816573282228
],
[
1.4772927772642583,
2.546073061994486e-32,
8.969539100023322
],
[
2.23810070568522,
4.087798,
1.184793819132661
],
[
3.4691979101634565,
2.043899,
8.659530500608833
],
[
0.011027066647754396,
2.546073061994486e-32,
0.06695199961564693
],
[
0.7703949524545408,
1.2623273157746491e-31,
4.677534307923808
],
[
1.1500092800381896,
2.043899,
6.982402785312637
],
[
2.7582186386074925,
2.043899,
4.342744773586645
]
] |
[
[
3.9780182711955345,
0,
-0.6551839056978012
],
[
1.5650415470336187e-15,
4.087798,
2.503054368130476e-16
],
[
0,
0,
12.40407096
]
] |
[
66,
66,
66,
26,
26,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.573009
| 0
| 0.033625
| 38
| 38
|
[
"Dy",
"Fe",
"Si"
] |
mp-11416
|
mp-11416
|
TaGa3
|
# generated using pymatgen
data_TaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15359908
_cell_length_b 5.15359908
_cell_length_c 5.15359908
_cell_angle_alpha 136.35641008
_cell_angle_beta 136.35641008
_cell_angle_gamma 63.42979838
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa3
_chemical_formula_sum 'Ta1 Ga3'
_cell_volume 64.35606118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_TaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83140200
_cell_length_b 3.83140200
_cell_length_c 8.76806999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa3
_chemical_formula_sum 'Ta2 Ga6'
_cell_volume 128.71212200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.493294015026252,
1.7554236378047228,
3.729386502388269
],
[
2.525077480583119,
0.8777118189023614,
1.1525869622740514
],
[
0.46151054946938513,
2.6331354567070844,
1.152586962502487
]
] |
[
[
3.5568609461399854,
0,
-1.4242125778401664
],
[
-0.5702729160874817,
3.510847275609447,
-1.4242125773832957
],
[
0,
0,
5.15359908
]
] |
[
73,
31,
31,
31
] |
[
1,
1,
1
] | -0.169068
| 0
| 0
| 139
| 139
|
[
"Ta",
"Ga"
] |
mp-22639
|
mp-22639
|
U(NiP)2
|
# generated using pymatgen
data_U(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66272491
_cell_length_b 5.66272491
_cell_length_c 5.66272491
_cell_angle_alpha 141.69770480
_cell_angle_beta 141.69770480
_cell_angle_gamma 55.28441840
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(NiP)2
_chemical_formula_sum 'U1 Ni2 P2'
_cell_volume 69.24884360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.61860200 0.61860200 0.00000000 1
P P4 1 0.38139800 0.38139800 0.00000000 1
|
# generated using pymatgen
data_U(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71544200
_cell_length_b 3.71544200
_cell_length_c 10.03278601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(NiP)2
_chemical_formula_sum 'U2 Ni4 P4'
_cell_volume 138.49768753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.50000000 0.50000000 0.88139800 1.0
P P7 1 0.00000000 0.00000000 0.61860200 1.0
P P8 1 0.00000000 0.00000000 0.38139800 1.0
P P9 1 0.50000000 0.50000000 0.11860200 1.0
|
[
[
0,
0,
0
],
[
0.559980224890871,
2.6131476768723845,
1.6124696517913948
],
[
2.5265375279539213,
0.8710492256241282,
1.6124696518765254
],
[
1.9093260549452944,
2.1553311722781476,
-0.16479805209659704
],
[
1.1771916978994983,
1.328865730218365,
3.3897373557645176
]
] |
[
[
3.5098161794854463,
0,
-1.218892803080909
],
[
-0.42329842664065426,
3.4841969024965134,
-1.2188928032511703
],
[
0,
0,
5.66272491
]
] |
[
92,
28,
28,
15,
15
] |
[
1,
1,
1
] | -0.758449
| 0
| 0.007606
| 139
| 139
|
[
"U",
"Ni",
"P"
] |
mp-1245490
|
mp-1245490
|
Ba4VN4
|
# generated using pymatgen
data_Ba4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28834410
_cell_length_b 6.77985781
_cell_length_c 9.96647201
_cell_angle_alpha 75.35387066
_cell_angle_beta 69.07744594
_cell_angle_gamma 69.31150332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4VN4
_chemical_formula_sum 'Ba8 V2 N8'
_cell_volume 425.79973986
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80256600 0.61057100 0.14507200 1
Ba Ba1 1 0.19743400 0.38942900 0.85492800 1
Ba Ba2 1 0.67978900 0.17319500 0.02720000 1
Ba Ba3 1 0.32021100 0.82680500 0.97280000 1
Ba Ba4 1 0.79563400 0.41052300 0.65621000 1
Ba Ba5 1 0.20436600 0.58947700 0.34379000 1
Ba Ba6 1 0.25499400 0.91264900 0.55523700 1
Ba Ba7 1 0.74500600 0.08735100 0.44476300 1
V V8 1 0.81576600 0.82245300 0.78164700 1
V V9 1 0.18423400 0.17754700 0.21835300 1
N N10 1 0.94703900 0.75468600 0.59429400 1
N N11 1 0.05296100 0.24531400 0.40570600 1
N N12 1 0.00643400 0.85757500 0.84782400 1
N N13 1 0.99356600 0.14242500 0.15217600 1
N N14 1 0.73842800 0.58668800 0.89566600 1
N N15 1 0.26157200 0.41331200 0.10433400 1
N N16 1 0.40307000 0.93813700 0.21478000 1
N N17 1 0.59693000 0.06186300 0.78522000 1
|
# generated using pymatgen
data_Ba4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77985781
_cell_length_b 7.28834410
_cell_length_c 9.96647201
_cell_angle_alpha 69.07744594
_cell_angle_beta 75.35387066
_cell_angle_gamma 69.31150332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4VN4
_chemical_formula_sum 'Ba8 V2 N8'
_cell_volume 425.79974022
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38942900 0.19743400 0.85492800 1.0
Ba Ba1 1 0.61057100 0.80256600 0.14507200 1.0
Ba Ba2 1 0.82680500 0.32021100 0.97280000 1.0
Ba Ba3 1 0.17319500 0.67978900 0.02720000 1.0
Ba Ba4 1 0.58947700 0.20436600 0.34379000 1.0
Ba Ba5 1 0.41052300 0.79563400 0.65621000 1.0
Ba Ba6 1 0.08735100 0.74500600 0.44476300 1.0
Ba Ba7 1 0.91264900 0.25499400 0.55523700 1.0
V V8 1 0.17754700 0.18423400 0.21835300 1.0
V V9 1 0.82245300 0.81576600 0.78164700 1.0
N N10 1 0.24531400 0.05296100 0.40570600 1.0
N N11 1 0.75468600 0.94703900 0.59429400 1.0
N N12 1 0.14242500 0.99356600 0.15217600 1.0
N N13 1 0.85757500 0.00643400 0.84782400 1.0
N N14 1 0.41331200 0.26157200 0.10433400 1.0
N N15 1 0.58668800 0.73842800 0.89566600 1.0
N N16 1 0.06186300 0.59693000 0.78522000 1.0
N N17 1 0.93813700 0.40307000 0.21478000 1.0
|
[
[
2.945628842814853,
1.2859132495853556,
9.702068129294675
],
[
5.595086311984762,
5.22721645241813,
4.581389323063789
],
[
6.05786089203212,
2.0855757750082384,
11.94617219154996
],
[
2.4828542627674945,
4.427553926995247,
2.3372852608085033
],
[
4.27158762559004,
1.3310622646796446,
4.96880504856262
],
[
4.269127529209576,
5.182067437323841,
9.314652403795844
],
[
2.0489615191139623,
4.852320706770809,
6.521495787946401
],
[
6.491753635685654,
1.6608089952326772,
7.7619616644120635
],
[
1.5296263880979943,
1.199939937518911,
2.960081194398912
],
[
7.01108876670162,
5.313189764484576,
11.323376257959552
],
[
1.7140744220592614,
0.3449418621478076,
4.601835513054151
],
[
6.826640732740353,
6.168187839855679,
9.681621939304314
],
[
2.9026600982347737,
6.471224225500796,
4.3467771149173124
],
[
5.638055056564842,
0.04190547650269003,
9.93668033744115
],
[
3.2293584445394825,
1.703652362412456,
2.4291686646707573
],
[
5.3113567102601325,
4.80947733959103,
11.854288787687707
],
[
1.5884090067257508,
3.8878825130169403,
9.48555869320777
],
[
6.952306148073864,
2.625247188986546,
4.797898759150694
]
] |
[
[
6.559552524504003,
0,
1.7142761160592392
],
[
1.981162630295612,
6.513129702003486,
2.6027093262992245
],
[
0,
0,
9.96647201
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.95391
| 0.1661
| 0.033088
| 2
| 2
|
[
"Ba",
"N",
"V"
] |
mp-1079949
|
mp-1079949
|
UAlPt
|
# generated using pymatgen
data_UAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97254603
_cell_length_b 6.97254603
_cell_length_c 4.17334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000029
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlPt
_chemical_formula_sum 'U3 Al3 Pt3'
_cell_volume 175.71032516
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.42532300 0.42532300 0.50000000 1
U U1 1 0.57467700 0.00000000 0.50000000 1
U U2 1 0.00000000 0.57467700 0.50000000 1
Al Al3 1 0.76257100 0.76257100 0.00000000 1
Al Al4 1 0.23742900 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23742900 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97254603
_cell_length_b 6.97254603
_cell_length_c 4.17334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlPt
_chemical_formula_sum 'U3 Al3 Pt3'
_cell_volume 175.71032565
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.42532300 0.42532300 0.50000000 1.0
U U1 1 0.57467700 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.57467700 0.50000000 1.0
Al Al3 1 0.76257100 0.76257100 0.00000000 1.0
Al Al4 1 0.23742900 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.23742900 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.086670500000001,
3.4701307308622584,
4.969065130122756
],
[
2.0866705000000008,
2.5682712425284615,
1.4827921105580344
],
[
2.0866705,
4.0889077315555474e-17,
4.00696183488231
],
[
5.488987327867961e-16,
1.4336917421401854,
-0.8277423084218681
],
[
1.7629449458994475e-15,
4.604710231250535,
2.6585307226280985
],
[
4.173341000000002,
6.03840197339072,
-1.8307883530800304
],
[
4.173341000000001,
2.012800657796907,
3.4862730251877005
],
[
1.5412291191241622e-15,
4.025601315593813,
2.037539999583286e-8
],
[
2.0866705,
0,
1.2777171743501035e-16
]
] |
[
[
4.173341,
0,
2.555434348700207e-16
],
[
2.3118436786862435e-15,
6.03840197339072,
-3.486272984436901
],
[
0,
0,
6.97254603
]
] |
[
92,
92,
92,
13,
13,
13,
78,
78,
78
] |
[
1,
1,
1
] | -0.687119
| 0
| 0.007155
| 189
| 189
|
[
"Al",
"Pt",
"U"
] |
mp-14305
|
mp-14305
|
Lu2MnS4
|
# generated using pymatgen
data_Lu2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71863903
_cell_length_b 7.71863903
_cell_length_c 7.71863903
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MnS4
_chemical_formula_sum 'Lu4 Mn2 S8'
_cell_volume 325.16754776
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.62500000 1
Lu Lu1 1 0.12500000 0.62500000 0.12500000 1
Lu Lu2 1 0.62500000 0.12500000 0.12500000 1
Lu Lu3 1 0.12500000 0.12500000 0.12500000 1
Mn Mn4 1 0.75000000 0.75000000 0.75000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.87927500 0.36217600 0.87927500 1
S S7 1 0.37072500 0.37072500 0.88782400 1
S S8 1 0.37072500 0.37072500 0.37072500 1
S S9 1 0.88782400 0.37072500 0.37072500 1
S S10 1 0.87927500 0.87927500 0.87927500 1
S S11 1 0.36217600 0.87927500 0.87927500 1
S S12 1 0.37072500 0.88782400 0.37072500 1
S S13 1 0.87927500 0.87927500 0.36217600 1
|
# generated using pymatgen
data_Lu2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91580400
_cell_length_b 10.91580400
_cell_length_c 10.91580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MnS4
_chemical_formula_sum 'Lu16 Mn8 S32'
_cell_volume 1300.67019077
_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
Lu Lu0 1 0.12500000 0.37500000 0.87500000 1.0
Lu Lu1 1 0.37500000 0.37500000 0.62500000 1.0
Lu Lu2 1 0.37500000 0.12500000 0.87500000 1.0
Lu Lu3 1 0.12500000 0.12500000 0.62500000 1.0
Lu Lu4 1 0.12500000 0.87500000 0.37500000 1.0
Lu Lu5 1 0.37500000 0.87500000 0.12500000 1.0
Lu Lu6 1 0.37500000 0.62500000 0.37500000 1.0
Lu Lu7 1 0.12500000 0.62500000 0.12500000 1.0
Lu Lu8 1 0.62500000 0.37500000 0.37500000 1.0
Lu Lu9 1 0.87500000 0.37500000 0.12500000 1.0
Lu Lu10 1 0.87500000 0.12500000 0.37500000 1.0
Lu Lu11 1 0.62500000 0.12500000 0.12500000 1.0
Lu Lu12 1 0.62500000 0.87500000 0.87500000 1.0
Lu Lu13 1 0.87500000 0.87500000 0.62500000 1.0
Lu Lu14 1 0.87500000 0.62500000 0.87500000 1.0
Lu Lu15 1 0.62500000 0.62500000 0.62500000 1.0
Mn Mn16 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn17 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn18 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn19 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn20 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn21 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn22 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn23 1 0.00000000 0.00000000 0.00000000 1.0
S S24 1 0.12072533 0.12072533 0.37927467 1.0
S S25 1 0.37072533 0.62927467 0.12927467 1.0
S S26 1 0.37072533 0.37072533 0.87072533 1.0
S S27 1 0.12927467 0.87072533 0.12927467 1.0
S S28 1 0.37927467 0.37927467 0.37927467 1.0
S S29 1 0.12072533 0.37927467 0.12072533 1.0
S S30 1 0.12927467 0.12927467 0.87072533 1.0
S S31 1 0.37927467 0.12072533 0.12072533 1.0
S S32 1 0.12072533 0.62072533 0.87927467 1.0
S S33 1 0.37072533 0.12927467 0.62927467 1.0
S S34 1 0.37072533 0.87072533 0.37072533 1.0
S S35 1 0.12927467 0.37072533 0.62927467 1.0
S S36 1 0.37927467 0.87927467 0.87927467 1.0
S S37 1 0.12072533 0.87927467 0.62072533 1.0
S S38 1 0.12927467 0.62927467 0.37072533 1.0
S S39 1 0.37927467 0.62072533 0.62072533 1.0
S S40 1 0.62072533 0.12072533 0.87927467 1.0
S S41 1 0.87072533 0.62927467 0.62927467 1.0
S S42 1 0.87072533 0.37072533 0.37072533 1.0
S S43 1 0.62927467 0.87072533 0.62927467 1.0
S S44 1 0.87927467 0.37927467 0.87927467 1.0
S S45 1 0.62072533 0.37927467 0.62072533 1.0
S S46 1 0.62927467 0.12927467 0.37072533 1.0
S S47 1 0.87927467 0.12072533 0.62072533 1.0
S S48 1 0.62072533 0.62072533 0.37927467 1.0
S S49 1 0.87072533 0.12927467 0.12927467 1.0
S S50 1 0.87072533 0.87072533 0.87072533 1.0
S S51 1 0.62927467 0.37072533 0.12927467 1.0
S S52 1 0.87927467 0.87927467 0.37927467 1.0
S S53 1 0.62072533 0.87927467 0.12072533 1.0
S S54 1 0.62927467 0.62927467 0.87072533 1.0
S S55 1 0.87927467 0.62072533 0.12072533 1.0
|
[
[
6.684537482622078,
2.3633408915288623,
11.577958545000001
],
[
7.798627063059091,
5.514462080234011,
13.507618302500001
],
[
7.798627063059091,
5.514462080234011,
9.648298787500002
],
[
4.456358321748052,
5.514462080234011,
11.577958545000001
],
[
2.2281791608740265,
1.5755605943525754,
3.859319515000001
],
[
4.456358321748052,
3.1511211887051496,
7.718639030000001
],
[
1.0759944013235518,
0.7608382110128582,
1.8636692531130161
],
[
4.45635386538973,
0.7069603409283788,
7.718639030000001
],
[
2.151975433572134,
3.965843572044866,
7.71863903
],
[
5.608543081298527,
3.965843572044866,
5.722988768113017
],
[
4.532562049049942,
0.7608382110128589,
3.859319515
],
[
1.075994401323549,
0.7608382110128582,
5.8549697768869855
],
[
5.608543081298527,
3.965843572044866,
9.714289291886987
],
[
2.2281836172323475,
4.019721442129348,
3.859319515
]
] |
[
[
6.684537482622078,
0,
3.859319515000001
],
[
2.228179160874026,
6.302242377410299,
3.8593195150000006
],
[
0,
0,
7.71863903
]
] |
[
71,
71,
71,
71,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.93316
| 0
| 0
| 227
| 227
|
[
"Lu",
"Mn",
"S"
] |
mp-604321
|
mp-604321
|
Rb
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07716177
_cell_length_b 5.07716177
_cell_length_c 16.47152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb4
_cell_volume 367.71077067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.33333300 0.66666700 0.75000000 1
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1
Rb Rb3 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07716177
_cell_length_b 5.07716177
_cell_length_c 16.47152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb4
_cell_volume 367.71076003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.33333333 0.66666667 0.75000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5385810024141473,
1.4656503347180243,
4.117880250000001
],
[
0,
0,
8.2357605
],
[
3.3021133957465996e-16,
2.9313006694360495,
12.35364075
]
] |
[
[
5.077162004828294,
0,
1.4382429414007548e-15
],
[
-2.5385810024141473,
4.396951004154074,
3.1088649551919053e-16
],
[
0,
0,
16.471521
]
] |
[
37,
37,
37,
37
] |
[
1,
1,
1
] | 0.002236
| 0
| 0.002236
| 194
| 194
|
[
"Rb"
] |
mp-1186853
|
mp-1186853
|
Rb
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29908400
_cell_length_b 12.29908400
_cell_length_c 12.29908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb20
_cell_volume 1860.45128604
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.70278300 0.04721700 1
Rb Rb1 1 0.06276800 0.06276800 0.06276800 1
Rb Rb2 1 0.20278300 0.45278300 0.12500000 1
Rb Rb3 1 0.81276800 0.31276800 0.18723200 1
Rb Rb4 1 0.45278300 0.12500000 0.20278300 1
Rb Rb5 1 0.54721700 0.62500000 0.29721700 1
Rb Rb6 1 0.18723200 0.81276800 0.31276800 1
Rb Rb7 1 0.79721700 0.95278300 0.37500000 1
Rb Rb8 1 0.93723200 0.56276800 0.43723200 1
Rb Rb9 1 0.12500000 0.20278300 0.45278300 1
Rb Rb10 1 0.62500000 0.29721700 0.54721700 1
Rb Rb11 1 0.43723200 0.93723200 0.56276800 1
Rb Rb12 1 0.29721700 0.54721700 0.62500000 1
Rb Rb13 1 0.68723200 0.68723200 0.68723200 1
Rb Rb14 1 0.04721700 0.87500000 0.70278300 1
Rb Rb15 1 0.95278300 0.37500000 0.79721700 1
Rb Rb16 1 0.31276800 0.18723200 0.81276800 1
Rb Rb17 1 0.70278300 0.04721700 0.87500000 1
Rb Rb18 1 0.56276800 0.43723200 0.93723200 1
Rb Rb19 1 0.37500000 0.79721700 0.95278300 1
|
# generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29908400
_cell_length_b 12.29908400
_cell_length_c 12.29908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb20
_cell_volume 1860.45128604
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.70278300 0.04721700 1.0
Rb Rb1 1 0.06276800 0.06276800 0.06276800 1.0
Rb Rb2 1 0.20278300 0.45278300 0.12500000 1.0
Rb Rb3 1 0.81276800 0.31276800 0.18723200 1.0
Rb Rb4 1 0.45278300 0.12500000 0.20278300 1.0
Rb Rb5 1 0.54721700 0.62500000 0.29721700 1.0
Rb Rb6 1 0.18723200 0.81276800 0.31276800 1.0
Rb Rb7 1 0.79721700 0.95278300 0.37500000 1.0
Rb Rb8 1 0.93723200 0.56276800 0.43723200 1.0
Rb Rb9 1 0.12500000 0.20278300 0.45278300 1.0
Rb Rb10 1 0.62500000 0.29721700 0.54721700 1.0
Rb Rb11 1 0.43723200 0.93723200 0.56276800 1.0
Rb Rb12 1 0.29721700 0.54721700 0.62500000 1.0
Rb Rb13 1 0.68723200 0.68723200 0.68723200 1.0
Rb Rb14 1 0.04721700 0.87500000 0.70278300 1.0
Rb Rb15 1 0.95278300 0.37500000 0.79721700 1.0
Rb Rb16 1 0.31276800 0.18723200 0.81276800 1.0
Rb Rb17 1 0.70278300 0.04721700 0.87500000 1.0
Rb Rb18 1 0.56276800 0.43723200 0.93723200 1.0
Rb Rb19 1 0.37500000 0.79721700 0.95278300 1.0
|
[
[
10.761698500000001,
8.643587150772001,
0.5807258492280012
],
[
0.7719889045120001,
0.7719889045120001,
0.7719889045120002
],
[
2.4940451507719996,
5.568816150772,
1.5373855000000005
],
[
9.996301904512,
3.846759904512,
2.302782095488001
],
[
5.568816150772,
1.5373855,
2.4940451507720005
],
[
6.730267849227999,
7.6869275,
3.655496849228001
],
[
2.302782095488,
9.996301904512,
3.846759904512001
],
[
9.805038849228,
11.718358150772001,
4.612156500000001
],
[
11.527095095488,
6.921530904512001,
5.377553095488001
],
[
1.5373854999999998,
2.494045150772,
5.568816150772
],
[
7.6869275,
3.6554968492280002,
6.730267849228
],
[
5.3775530954879995,
11.527095095488,
6.921530904512002
],
[
3.655496849228,
6.7302678492279995,
7.686927500000001
],
[
8.452324095488,
8.452324095488,
8.452324095488
],
[
0.5807258492279994,
10.761698500000001,
8.643587150772001
],
[
11.718358150772001,
4.6121565,
9.805038849228001
],
[
3.846759904512,
2.3027820954880003,
9.996301904512002
],
[
8.643587150772001,
0.5807258492280001,
10.761698500000001
],
[
6.921530904512001,
5.377553095488,
11.527095095488
],
[
4.612156499999999,
9.805038849228,
11.718358150772001
]
] |
[
[
12.299084,
0,
7.531016926522213e-16
],
[
-7.531016926522213e-16,
12.299084,
7.531016926522213e-16
],
[
0,
0,
12.299084
]
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37
] |
[
1,
1,
1
] | 0.007492
| 0
| 0.007492
| 213
| 213
|
[
"Rb"
] |
mp-1205676
|
mp-1205676
|
NaSr2OsO6
|
# generated using pymatgen
data_NaSr2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78820641
_cell_length_b 5.78820641
_cell_length_c 5.78820711
_cell_angle_alpha 59.99999596
_cell_angle_beta 60.00000404
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2OsO6
_chemical_formula_sum 'Na1 Sr2 Os1 O6'
_cell_volume 137.12513991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76822100 0.23177900 0.23177900 1
O O5 1 0.23177900 0.76822100 0.76822100 1
O O6 1 0.23177900 0.76822100 0.23177900 1
O O7 1 0.76822100 0.23177900 0.76822100 1
O O8 1 0.23177900 0.23177900 0.76822100 1
O O9 1 0.76822100 0.76822100 0.23177900 1
|
# generated using pymatgen
data_NaSr2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18576034
_cell_length_b 8.18576034
_cell_length_c 8.18576034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2OsO6
_chemical_formula_sum 'Na4 Sr8 Os4 O24'
_cell_volume 548.50056035
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr8 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr9 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr10 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr11 1 0.75000000 0.25000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.73177900 0.00000000 1.0
O O17 1 0.50000000 0.26822100 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.73177900 1.0
O O19 1 0.50000000 0.00000000 0.26822100 1.0
O O20 1 0.23177900 0.00000000 0.00000000 1.0
O O21 1 0.76822100 0.00000000 0.00000000 1.0
O O22 1 0.50000000 0.23177900 0.50000000 1.0
O O23 1 0.50000000 0.76822100 0.50000000 1.0
O O24 1 0.50000000 0.50000000 0.23177900 1.0
O O25 1 0.50000000 0.50000000 0.76822100 1.0
O O26 1 0.23177900 0.50000000 0.50000000 1.0
O O27 1 0.76822100 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.73177900 0.50000000 1.0
O O29 1 0.00000000 0.26822100 0.50000000 1.0
O O30 1 0.00000000 0.00000000 0.23177900 1.0
O O31 1 0.00000000 0.00000000 0.76822100 1.0
O O32 1 0.73177900 0.00000000 0.50000000 1.0
O O33 1 0.26822100 0.00000000 0.50000000 1.0
O O34 1 0.00000000 0.23177900 0.00000000 1.0
O O35 1 0.00000000 0.76822100 0.00000000 1.0
O O36 1 0.00000000 0.50000000 0.73177900 1.0
O O37 1 0.00000000 0.50000000 0.26822100 1.0
O O38 1 0.73177900 0.50000000 0.00000000 1.0
O O39 1 0.26822100 0.50000000 0.00000000 1.0
|
[
[
3.341822326866027,
2.363025657508254,
5.7882060565455715
],
[
5.01273349029904,
3.5445384862623803,
8.682309084818357
],
[
1.6709111634330136,
1.1815128287541268,
2.8941030282727853
],
[
0,
0,
0
],
[
2.4454752379313573,
3.630651867273296,
4.235687355441161
],
[
4.238169415800696,
1.0953994477432107,
7.340724757649982
],
[
2.4454752379313573,
3.630651867273296,
7.340724378434381
],
[
4.238169415800696,
1.0953994477432107,
4.235687734656762
],
[
1.5491284741973625,
1.0953994477432107,
5.788206246153372
],
[
5.1345161795346925,
3.630651867273296,
5.788205866937771
]
] |
[
[
5.012733793407926,
0,
2.8941032049999995
],
[
1.670910860324128,
4.726051315016507,
2.8941024980911436
],
[
0,
0,
5.78820641
]
] |
[
11,
38,
38,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.336589
| 0
| 0
| 225
| 225
|
[
"Na",
"O",
"Os",
"Sr"
] |
mp-568289
|
mp-568289
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.17028636
_cell_length_b 22.17028636
_cell_length_c 22.17028591
_cell_angle_alpha 11.21394410
_cell_angle_beta 11.21394410
_cell_angle_gamma 11.21394547
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd3 I6'
_cell_volume 358.05328710
_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
Cd Cd0 1 0.55555000 0.55555000 0.55555000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.44445000 0.44445000 0.44445000 1
I I3 1 0.64051800 0.64051800 0.64051800 1
I I4 1 0.35948200 0.35948200 0.35948200 1
I I5 1 0.86273400 0.86273400 0.86273400 1
I I6 1 0.13726600 0.13726600 0.13726600 1
I I7 1 0.75163800 0.75163800 0.75163800 1
I I8 1 0.24836200 0.24836200 0.24836200 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33225171
_cell_length_b 4.33225171
_cell_length_c 66.08622476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd9 I18'
_cell_volume 1074.15990951
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22221667 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd2 1 0.33333333 0.66666667 0.11111667 1.0
Cd Cd3 1 0.00000000 0.00000000 0.55555000 1.0
Cd Cd4 1 0.66666667 0.33333333 0.33333333 1.0
Cd Cd5 1 0.00000000 0.00000000 0.44445000 1.0
Cd Cd6 1 0.66666667 0.33333333 0.88888333 1.0
Cd Cd7 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd8 1 0.66666667 0.33333333 0.77778333 1.0
I I9 1 0.33333333 0.66666667 0.30718467 1.0
I I10 1 0.33333333 0.66666667 0.02614867 1.0
I I11 1 0.66666667 0.33333333 0.19606733 1.0
I I12 1 0.00000000 0.00000000 0.13726600 1.0
I I13 1 0.66666667 0.33333333 0.08497133 1.0
I I14 1 0.00000000 0.00000000 0.24836200 1.0
I I15 1 0.00000000 0.00000000 0.64051800 1.0
I I16 1 0.00000000 0.00000000 0.35948200 1.0
I I17 1 0.33333333 0.66666667 0.52940067 1.0
I I18 1 0.66666667 0.33333333 0.47059933 1.0
I I19 1 0.33333333 0.66666667 0.41830467 1.0
I I20 1 0.66666667 0.33333333 0.58169533 1.0
I I21 1 0.66666667 0.33333333 0.97385133 1.0
I I22 1 0.66666667 0.33333333 0.69281533 1.0
I I23 1 0.00000000 0.00000000 0.86273400 1.0
I I24 1 0.33333333 0.66666667 0.80393267 1.0
I I25 1 0.00000000 0.00000000 0.75163800 1.0
I I26 1 0.33333333 0.66666667 0.91502867 1.0
|
[
[
3.581357469115429,
2.080983929127025,
7.860768841775894
],
[
0,
0,
0
],
[
2.865150440371438,
1.664824601386925,
15.156072794400675
],
[
4.129104353168709,
2.3992577883477346,
2.2814044291150184
],
[
2.317403556318158,
1.3465507421662157,
20.73543720706154
],
[
5.561621554783242,
3.2316363767644223,
9.860031805033397
],
[
0.8848863547036244,
0.514172153749528,
13.156809831143171
],
[
4.84544031207089,
2.815492032258445,
17.155073100450156
],
[
1.6010675974159774,
0.9303164982555057,
5.861768535726404
]
] |
[
[
4.311523894397315,
0,
0.4232778630882841
],
[
2.134984015089552,
3.7458085305139504,
0.4232778630882841
],
[
0,
0,
22.17028591
]
] |
[
48,
48,
48,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.830758
| 2.378
| 0.00835
| 166
| 166
|
[
"Cd",
"I"
] |
mp-1030
|
mp-1030
|
SbPt7
|
# generated using pymatgen
data_SbPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69938531
_cell_length_b 5.69938531
_cell_length_c 5.69938531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPt7
_chemical_formula_sum 'Sb1 Pt7'
_cell_volume 130.90886509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
Pt Pt4 1 0.50000000 0.00000000 0.00000000 1
Pt Pt5 1 0.00000000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.50000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SbPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06014800
_cell_length_b 8.06014800
_cell_length_c 8.06014800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPt7
_chemical_formula_sum 'Sb4 Pt28'
_cell_volume 523.63546087
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt4 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.00000000 0.25000000 0.75000000 1.0
Pt Pt6 1 0.75000000 0.00000000 0.25000000 1.0
Pt Pt7 1 0.75000000 0.00000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.00000000 1.0
Pt Pt10 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt11 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt12 1 0.00000000 0.75000000 0.25000000 1.0
Pt Pt13 1 0.75000000 0.50000000 0.75000000 1.0
Pt Pt14 1 0.75000000 0.50000000 0.25000000 1.0
Pt Pt15 1 0.00000000 0.75000000 0.75000000 1.0
Pt Pt16 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt17 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt19 1 0.50000000 0.25000000 0.25000000 1.0
Pt Pt20 1 0.25000000 0.00000000 0.75000000 1.0
Pt Pt21 1 0.25000000 0.00000000 0.25000000 1.0
Pt Pt22 1 0.50000000 0.25000000 0.75000000 1.0
Pt Pt23 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt24 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt25 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt26 1 0.50000000 0.75000000 0.75000000 1.0
Pt Pt27 1 0.25000000 0.50000000 0.25000000 1.0
Pt Pt28 1 0.25000000 0.50000000 0.75000000 1.0
Pt Pt29 1 0.50000000 0.75000000 0.25000000 1.0
Pt Pt30 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt31 1 0.25000000 0.75000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.290541642943899,
2.3267643095023542,
5.699385310000001
],
[
1.6452708214719494,
4.653528619004708,
5.69938531
],
[
0.8226354107359748,
2.3267643095023542,
1.4248463275000003
],
[
4.113177053679873,
4.6535286190047085,
7.124231637500001
],
[
3.290541642943899,
2.3267643095023542,
2.849692655000001
],
[
4.113177053679873,
4.6535286190047085,
4.274538982500001
],
[
0.8226354107359748,
2.3267643095023542,
4.2745389825
]
] |
[
[
4.935812464415848,
0,
2.849692655000001
],
[
1.6452708214719496,
4.6535286190047085,
2.8496926550000006
],
[
0,
0,
5.69938531
]
] |
[
51,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.094008
| 0
| 0.033879
| 225
| 225
|
[
"Sb",
"Pt"
] |
mp-1275541
|
mp-1275541
|
Sr3Mn2Cu2S2O5
|
# generated using pymatgen
data_Sr3Mn2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92059002
_cell_length_b 3.92047702
_cell_length_c 14.03745551
_cell_angle_alpha 81.96208080
_cell_angle_beta 81.96173236
_cell_angle_gamma 89.99655055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mn2Cu2S2O5
_chemical_formula_sum 'Sr3 Mn2 Cu2 S2 O5'
_cell_volume 211.50326749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49985800 0.49985400 0.00027300 1
Sr Sr1 1 0.35958600 0.35959100 0.28073900 1
Sr Sr2 1 0.64045000 0.64045700 0.71913800 1
Mn Mn3 1 0.07336000 0.07336400 0.85348100 1
Mn Mn4 1 0.92661800 0.92662600 0.14656300 1
Cu Cu5 1 0.74994500 0.25001900 0.49996800 1
Cu Cu6 1 0.24997500 0.74985000 0.50003400 1
S S7 1 0.80090100 0.80089400 0.39855700 1
S S8 1 0.19921300 0.19920600 0.60138700 1
O O9 1 0.99990600 0.99994000 0.00011100 1
O O10 1 0.91619900 0.41611700 0.16755000 1
O O11 1 0.41610800 0.91621900 0.16755900 1
O O12 1 0.08392300 0.58395100 0.83232600 1
O O13 1 0.58396000 0.08391100 0.83231400 1
|
# generated using pymatgen
data_Sr3Mn2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053352
_cell_length_b 3.92053352
_cell_length_c 27.52052723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mn2Cu2S2O5
_chemical_formula_sum 'Sr6 Mn4 Cu4 S4 O10'
_cell_volume 423.00655021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64047400 1.0
Sr Sr2 1 0.50000000 0.50000000 0.85952600 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.50000000 0.50000000 0.14047400 1.0
Sr Sr5 1 0.00000000 0.00000000 0.35952600 1.0
Mn Mn6 1 0.00000000 0.00000000 0.92684500 1.0
Mn Mn7 1 0.50000000 0.50000000 0.57315500 1.0
Mn Mn8 1 0.50000000 0.50000000 0.42684500 1.0
Mn Mn9 1 0.00000000 0.00000000 0.07315500 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.25000000 1.0
S S14 1 0.50000000 0.50000000 0.69938300 1.0
S S15 1 0.00000000 0.00000000 0.80061700 1.0
S S16 1 0.00000000 0.00000000 0.19938300 1.0
S S17 1 0.50000000 0.50000000 0.30061700 1.0
O O18 1 0.50000000 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.58387950 1.0
O O20 1 0.00000000 0.50000000 0.58387950 1.0
O O21 1 0.00000000 0.50000000 0.91612050 1.0
O O22 1 0.50000000 0.00000000 0.91612050 1.0
O O23 1 0.00000000 0.00000000 0.00000000 1.0
O O24 1 0.00000000 0.50000000 0.08387950 1.0
O O25 1 0.50000000 0.00000000 0.08387950 1.0
O O26 1 0.50000000 0.00000000 0.41612050 1.0
O O27 1 0.00000000 0.50000000 0.41612050 1.0
|
[
[
1.902854392491033,
1.9411875466916104,
14.580529335304721
],
[
2.4365422274249373,
2.4853699595763454,
10.797259371846758
],
[
1.367949774296396,
1.3957281567533244,
4.3361043940688315
],
[
3.525502711131564,
3.59744619209398,
3.0714007404047243
],
[
0.27920600898699144,
0.2840749956607265,
12.059710285069038
],
[
0.9126464221574032,
2.91099145733104,
7.565965161039937
],
[
2.8923000825330223,
0.9698970639807207,
7.565678078665282
],
[
0.7574699594602748,
0.7741469614221758,
8.660492564116
],
[
3.0467100239503506,
3.107413040224736,
6.471953047434112
],
[
0.00036096515346181035,
0.00019795085024667186,
14.035251505264462
],
[
0.2801172514875274,
2.2654388021739518,
12.049948061898524
],
[
2.2602240688298743,
0.3251750261168254,
12.050644414028186
],
[
3.5240394202392933,
1.615733060550907,
3.083392984554065
],
[
1.5441376654522672,
3.556225838572044,
3.0828006047364624
]
] |
[
[
3.8820751192334138,
0,
0.5481960174540491
],
[
-0.07744917149565074,
3.8813892205212084,
0.5467718070680738
],
[
0,
0,
14.036730166525144
]
] |
[
38,
38,
38,
25,
25,
29,
29,
16,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.07867
| 0
| 0.034489
| 139
| 139
|
[
"Cu",
"Mn",
"O",
"S",
"Sr"
] |
mp-568506
|
mp-568506
|
Pr2Ni2I
|
# generated using pymatgen
data_Pr2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08974160
_cell_length_b 4.08974160
_cell_length_c 17.53737800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni2I
_chemical_formula_sum 'Pr4 Ni4 I2'
_cell_volume 254.03120037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.60573000 1
Pr Pr1 1 0.00000000 0.00000000 0.39427000 1
Pr Pr2 1 0.00000000 0.00000000 0.10573000 1
Pr Pr3 1 0.00000000 0.00000000 0.89427000 1
Ni Ni4 1 0.66666700 0.33333300 0.50073700 1
Ni Ni5 1 0.33333300 0.66666700 0.00073700 1
Ni Ni6 1 0.66666700 0.33333300 0.99926300 1
Ni Ni7 1 0.33333300 0.66666700 0.49926300 1
I I8 1 0.66666700 0.33333300 0.25000000 1
I I9 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Pr2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08974160
_cell_length_b 4.08974160
_cell_length_c 17.53737800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni2I
_chemical_formula_sum 'Pr4 Ni4 I2'
_cell_volume 254.03118417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.60573000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.39427000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.10573000 1.0
Pr Pr3 1 0.00000000 0.00000000 0.89427000 1.0
Ni Ni4 1 0.66666667 0.33333333 0.50073700 1.0
Ni Ni5 1 0.33333333 0.66666667 0.00073700 1.0
Ni Ni6 1 0.66666667 0.33333333 0.99926300 1.0
Ni Ni7 1 0.33333333 0.66666667 0.49926300 1.0
I I8 1 0.66666667 0.33333333 0.25000000 1.0
I I9 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
0,
0,
6.9144620240600005
],
[
0,
0,
10.62291597594
],
[
0,
0,
15.68315102406
],
[
0,
0,
1.8542269759399999
],
[
1.042850398945279e-15,
2.361213335872399,
8.755763952414
],
[
2.044871002139699,
1.1806066679361997,
17.524452952414002
],
[
1.042850398945279e-15,
2.361213335872399,
0.01292504758599839
],
[
2.044871002139699,
1.1806066679361997,
8.781614047586
],
[
1.042850398945279e-15,
2.361213335872399,
13.153033500000001
],
[
2.044871002139699,
1.1806066679361997,
4.384344500000001
]
] |
[
[
4.0897420042793975,
0,
1.1585296203294869e-15
],
[
-2.044871002139698,
3.541820003808599,
2.5042444798898877e-16
],
[
0,
0,
17.537378
]
] |
[
59,
59,
59,
59,
28,
28,
28,
28,
53,
53
] |
[
1,
1,
1
] | -0.759463
| 0
| 0
| 194
| 194
|
[
"I",
"Ni",
"Pr"
] |
mp-1184928
|
mp-1184928
|
IF7
|
# generated using pymatgen
data_IF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19826159
_cell_length_b 5.19826159
_cell_length_c 9.49071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.89507265
_symmetry_Int_Tables_number 1
_chemical_formula_structural IF7
_chemical_formula_sum 'I2 F14'
_cell_volume 246.65156311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.36768700 0.36768700 0.00000000 1
I I1 1 0.86768700 0.86768700 0.50000000 1
F F2 1 0.06659800 0.06659800 0.00000000 1
F F3 1 0.09939800 0.48484000 0.09468200 1
F F4 1 0.54961400 0.67765200 0.10552800 1
F F5 1 0.47263400 0.21017800 0.15798100 1
F F6 1 0.97263400 0.71017800 0.34201900 1
F F7 1 0.04961400 0.17765200 0.39447200 1
F F8 1 0.59939800 0.98484000 0.40531800 1
F F9 1 0.56659800 0.56659800 0.50000000 1
F F10 1 0.98484000 0.59939800 0.59468200 1
F F11 1 0.17765200 0.04961400 0.60552800 1
F F12 1 0.71017800 0.97263400 0.65798100 1
F F13 1 0.21017800 0.47263400 0.84201900 1
F F14 1 0.67765200 0.54961400 0.89447200 1
F F15 1 0.48484000 0.09939800 0.90531800 1
|
# generated using pymatgen
data_IF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26438400
_cell_length_b 8.29730000
_cell_length_c 9.49071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IF7
_chemical_formula_sum 'I4 F28'
_cell_volume 493.30312642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.36768700 0.00000000 0.00000000 1.0
I I1 1 0.86768700 0.00000000 0.50000000 1.0
I I2 1 0.86768700 0.50000000 0.00000000 1.0
I I3 1 0.36768700 0.50000000 0.50000000 1.0
F F4 1 0.06659800 0.00000000 0.00000000 1.0
F F5 1 0.29211900 0.80727900 0.09468200 1.0
F F6 1 0.61363300 0.93598100 0.10552800 1.0
F F7 1 0.34140600 0.13122800 0.15798100 1.0
F F8 1 0.84140600 0.13122800 0.34201900 1.0
F F9 1 0.11363300 0.93598100 0.39447200 1.0
F F10 1 0.79211900 0.80727900 0.40531800 1.0
F F11 1 0.56659800 0.00000000 0.50000000 1.0
F F12 1 0.79211900 0.19272100 0.59468200 1.0
F F13 1 0.11363300 0.06401900 0.60552800 1.0
F F14 1 0.84140600 0.86877200 0.65798100 1.0
F F15 1 0.34140600 0.86877200 0.84201900 1.0
F F16 1 0.61363300 0.06401900 0.89447200 1.0
F F17 1 0.29211900 0.19272100 0.90531800 1.0
F F18 1 0.56659800 0.50000000 0.00000000 1.0
F F19 1 0.79211900 0.30727900 0.09468200 1.0
F F20 1 0.11363300 0.43598100 0.10552800 1.0
F F21 1 0.84140600 0.63122800 0.15798100 1.0
F F22 1 0.34140600 0.63122800 0.34201900 1.0
F F23 1 0.61363300 0.43598100 0.39447200 1.0
F F24 1 0.29211900 0.30727900 0.40531800 1.0
F F25 1 0.06659800 0.50000000 0.50000000 1.0
F F26 1 0.29211900 0.69272100 0.59468200 1.0
F F27 1 0.61363300 0.56401900 0.60552800 1.0
F F28 1 0.34140600 0.36877200 0.65798100 1.0
F F29 1 0.84140600 0.36877200 0.84201900 1.0
F F30 1 0.11363300 0.56401900 0.89447200 1.0
F F31 1 0.79211900 0.69272100 0.90531800 1.0
|
[
[
1.3878639416179999,
1.8382531280009922,
2.340708096802658e-16
],
[
3.2751538670409817,
4.338005808951084,
4.745354999999999
],
[
0.25137946890663954,
0.33295705809182835,
4.239651601249525e-17
],
[
2.378814031787167,
0.49694083396215427,
8.59211059578
],
[
2.7401369476032733,
2.747798139975407,
8.489174355120001
],
[
0.4196798293596909,
2.3629362172163306,
7.991358143489999
],
[
2.306969754782673,
4.862688898166422,
6.24470685651
],
[
0.8528470221802918,
0.2480454590253156,
5.746890644880001
],
[
4.266103957210149,
2.9966935149122453,
5.64395440422
],
[
2.138669394329621,
2.8327097390419196,
4.745355
],
[
1.7137288765343583,
4.923712860613776,
3.84675559578
],
[
0.004986642202066955,
0.8881721265522912,
3.7438193551200003
],
[
4.044938513179125,
3.5505387189035473,
3.2460031434900003
],
[
2.1576485877561433,
1.0507860379534566,
1.4993518565100006
],
[
1.8922765676250488,
3.3879248075023822,
1.0015356448799988
],
[
-0.1735610488886234,
2.423960179663684,
0.8985994042200006
]
] |
[
[
5.19826159,
0,
3.1830172086620655e-16
],
[
-1.4236817391540373,
4.999505361900182,
3.1830172086620655e-16
],
[
0,
0,
9.49071
]
] |
[
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.687951
| 1.8034
| 0.006252
| 41
| 41
|
[
"F",
"I"
] |
mp-3915
|
mp-3915
|
BaHgO2
|
# generated using pymatgen
data_BaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98570004
_cell_length_b 6.98570004
_cell_length_c 6.98570050
_cell_angle_alpha 35.00952754
_cell_angle_beta 35.00952754
_cell_angle_gamma 35.00951995
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO2
_chemical_formula_sum 'Ba1 Hg1 O2'
_cell_volume 100.18878503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.89819700 0.89819700 0.89819700 1
O O3 1 0.10180300 0.10180300 0.10180300 1
|
# generated using pymatgen
data_BaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20238851
_cell_length_b 4.20238851
_cell_length_c 19.65247701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHgO2
_chemical_formula_sum 'Ba3 Hg3 O6'
_cell_volume 300.56633087
_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
Ba Ba0 1 0.66666667 0.33333333 0.83333333 1.0
Ba Ba1 1 0.33333333 0.66666667 0.16666667 1.0
Ba Ba2 1 1.00000000 1.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.89819700 1.0
O O7 1 0.33333333 0.66666667 0.76846967 1.0
O O8 1 0.66666667 0.33333333 0.23153033 1.0
O O9 1 0.00000000 0.00000000 0.10180300 1.0
O O10 1 0.33333333 0.66666667 0.56486367 1.0
O O11 1 0.66666667 0.33333333 0.43513633 1.0
|
[
[
2.9061742263413297,
1.789265543347629,
4.756866644554815
],
[
0,
0,
0
],
[
5.220633943154207,
3.2142258864764206,
4.404167271084403
],
[
0.5917145095284528,
0.3643052002188374,
5.109566018025228
]
] |
[
[
4.007784431123,
0,
1.2640163945548153
],
[
1.8045640215596586,
3.578531086695258,
1.2640163945548153
],
[
0,
0,
6.9857005
]
] |
[
56,
80,
8,
8
] |
[
1,
1,
1
] | -1.962438
| 2.3731
| 0
| 166
| 166
|
[
"Ba",
"Hg",
"O"
] |
mp-675104
|
mp-675104
|
Na3YCl6
|
# generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52382903
_cell_length_b 7.52382903
_cell_length_c 7.52382885
_cell_angle_alpha 56.64842695
_cell_angle_beta 56.64842695
_cell_angle_gamma 56.64842900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YCl6
_chemical_formula_sum 'Na3 Y1 Cl6'
_cell_volume 277.84944131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80028400 0.80028400 0.80028400 1
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Na Na2 1 0.19971600 0.19971600 0.19971600 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.63132300 0.21913800 0.89122200 1
Cl Cl5 1 0.21913800 0.89122200 0.63132300 1
Cl Cl6 1 0.89122200 0.63132300 0.21913800 1
Cl Cl7 1 0.10877800 0.36867700 0.78086200 1
Cl Cl8 1 0.78086200 0.10877800 0.36867700 1
Cl Cl9 1 0.36867700 0.78086200 0.10877800 1
|
# generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13951584
_cell_length_b 7.13951584
_cell_length_c 18.88263658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YCl6
_chemical_formula_sum 'Na9 Y3 Cl18'
_cell_volume 833.54833740
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.13361733 1.0
Na Na1 1 0.33333333 0.66666667 0.16666667 1.0
Na Na2 1 0.00000000 0.00000000 0.19971600 1.0
Na Na3 1 0.33333333 0.66666667 0.46695067 1.0
Na Na4 1 1.00000000 0.00000000 0.50000000 1.0
Na Na5 1 0.66666667 0.33333333 0.53304933 1.0
Na Na6 1 0.00000000 0.00000000 0.80028400 1.0
Na Na7 1 0.66666667 0.33333333 0.83333333 1.0
Na Na8 1 0.33333333 0.66666667 0.86638267 1.0
Y Y9 1 0.00000000 0.00000000 0.00000000 1.0
Y Y10 1 0.66666667 0.33333333 0.33333333 1.0
Y Y11 1 0.33333333 0.66666667 0.66666667 1.0
Cl Cl12 1 0.38409533 0.35600567 0.24722767 1.0
Cl Cl13 1 0.97191033 0.61590467 0.24722767 1.0
Cl Cl14 1 0.64399433 0.02808967 0.24722767 1.0
Cl Cl15 1 0.02267233 0.30524367 0.08610567 1.0
Cl Cl16 1 0.69475633 0.71742867 0.08610567 1.0
Cl Cl17 1 0.28257133 0.97732767 0.08610567 1.0
Cl Cl18 1 0.05076200 0.68933900 0.58056100 1.0
Cl Cl19 1 0.63857700 0.94923800 0.58056100 1.0
Cl Cl20 1 0.31066100 0.36142300 0.58056100 1.0
Cl Cl21 1 0.68933900 0.63857700 0.41943900 1.0
Cl Cl22 1 0.36142300 0.05076200 0.41943900 1.0
Cl Cl23 1 0.94923800 0.31066100 0.41943900 1.0
Cl Cl24 1 0.71742867 0.02267233 0.91389433 1.0
Cl Cl25 1 0.30524367 0.28257133 0.91389433 1.0
Cl Cl26 1 0.97732767 0.69475633 0.91389433 1.0
Cl Cl27 1 0.35600567 0.97191033 0.75277233 1.0
Cl Cl28 1 0.02808967 0.38409533 0.75277233 1.0
Cl Cl29 1 0.61590467 0.64399433 0.75277233 1.0
|
[
[
6.813805845477253,
4.7024770108795275,
9.92967719119222
],
[
4.257117376754534,
2.938005139975013,
7.149330756809967
],
[
1.7004289080318176,
1.1735332690704998,
4.3689843224277185
],
[
0,
0,
0
],
[
2.7847521488147433,
3.7096604379688904,
4.824398378012889
],
[
6.0896729461817225,
1.287657140727689,
5.704784495233969
],
[
5.954672833199471,
5.236829633717623,
7.1010266959610595
],
[
2.5595619203095983,
0.639180646232404,
7.197634817658878
],
[
2.4245618073273474,
4.588353139222337,
8.59387701838597
],
[
5.729482604694326,
2.166349841981136,
9.47426313560705
]
] |
[
[
6.284750969770523,
0,
3.3874163318099675
],
[
2.229483783738547,
5.876010279950027,
3.3874163318099675
],
[
0,
0,
7.52382885
]
] |
[
11,
11,
11,
39,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.365664
| 5.3058
| 0
| 148
| 148
|
[
"Na",
"Y",
"Cl"
] |
mp-555077
|
mp-555077
|
Sn2IF3
|
# generated using pymatgen
data_Sn2IF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29391244
_cell_length_b 7.29391244
_cell_length_c 9.47369400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.21222190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2IF3
_chemical_formula_sum 'Sn4 I2 F6'
_cell_volume 287.55791028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63896900 0.36103100 0.95374200 1
Sn Sn1 1 0.36103100 0.63896900 0.45374200 1
Sn Sn2 1 0.63896900 0.36103100 0.54625800 1
Sn Sn3 1 0.36103100 0.63896900 0.04625800 1
I I4 1 0.00951100 0.99048900 0.25000000 1
I I5 1 0.99048900 0.00951100 0.75000000 1
F F6 1 0.79140400 0.20859600 0.45870500 1
F F7 1 0.79140400 0.20859600 0.04129500 1
F F8 1 0.29006100 0.70993900 0.25000000 1
F F9 1 0.70993900 0.29006100 0.75000000 1
F F10 1 0.20859600 0.79140400 0.54129500 1
F F11 1 0.20859600 0.79140400 0.95870600 1
|
# generated using pymatgen
data_Sn2IF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36087000
_cell_length_b 13.92075600
_cell_length_c 9.47369400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2IF3
_chemical_formula_sum 'Sn8 I4 F12'
_cell_volume 575.11582042
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.36103100 0.45374200 1.0
Sn Sn1 1 0.50000000 0.13896900 0.95374200 1.0
Sn Sn2 1 0.00000000 0.36103100 0.04625800 1.0
Sn Sn3 1 0.50000000 0.13896900 0.54625800 1.0
Sn Sn4 1 0.50000000 0.86103100 0.45374200 1.0
Sn Sn5 1 0.00000000 0.63896900 0.95374200 1.0
Sn Sn6 1 0.50000000 0.86103100 0.04625800 1.0
Sn Sn7 1 0.00000000 0.63896900 0.54625800 1.0
I I8 1 0.50000000 0.49048900 0.75000000 1.0
I I9 1 0.00000000 0.00951100 0.25000000 1.0
I I10 1 0.00000000 0.99048900 0.75000000 1.0
I I11 1 0.50000000 0.50951100 0.25000000 1.0
F F12 1 0.00000000 0.20859600 0.95870500 1.0
F F13 1 0.00000000 0.20859600 0.54129500 1.0
F F14 1 0.50000000 0.20993900 0.75000000 1.0
F F15 1 0.00000000 0.29006100 0.25000000 1.0
F F16 1 0.50000000 0.29140400 0.04129500 1.0
F F17 1 0.50000000 0.29140400 0.45870500 1.0
F F18 1 0.50000000 0.70859600 0.95870500 1.0
F F19 1 0.50000000 0.70859600 0.54129500 1.0
F F20 1 0.00000000 0.70993900 0.75000000 1.0
F F21 1 0.50000000 0.79006100 0.25000000 1.0
F F22 1 0.00000000 0.79140400 0.04129500 1.0
F F23 1 0.00000000 0.79140400 0.45870500 1.0
|
[
[
-5.060531200548385e-16,
5.025824459010018,
0.438234137052001
],
[
2.180434999653815,
1.9345535404000298,
5.1750811370520005
],
[
-5.060531200548385e-16,
5.025824459010018,
4.2986128629480005
],
[
2.180434999653815,
1.9345535404000298,
9.035459862948
],
[
2.1804349996538157,
6.827977689105269,
7.105270500000001
],
[
-9.705131705246208e-16,
0.13240031030477858,
2.3684235
],
[
-9.185950875664553e-16,
2.9038140183298764,
5.128063193730001
],
[
-9.185950875664553e-16,
2.9038140183298764,
9.082477806270001
],
[
2.180434999653815,
2.922509593636292,
7.105270500000001
],
[
-5.272475383485709e-16,
4.0378684057737555,
2.3684235000000005
],
[
2.180434999653815,
4.056563981080171,
4.345630806270002
],
[
2.180434999653815,
4.056563981080171,
0.3912067200360007
]
] |
[
[
4.36086999930763,
0,
1.2353339304331747e-15
],
[
-2.180434999653815,
6.960377999410047,
4.46623326145353e-16
],
[
0,
0,
9.473694
]
] |
[
50,
50,
50,
50,
53,
53,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.113487
| 2.3739
| 0.000768
| 63
| 63
|
[
"F",
"I",
"Sn"
] |
mp-559550
|
mp-559550
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65326101
_cell_length_b 7.65326101
_cell_length_c 7.65326102
_cell_angle_alpha 110.71236877
_cell_angle_beta 110.71236877
_cell_angle_gamma 110.71236246
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si6 O12'
_cell_volume 328.26624169
_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
Si Si0 1 0.27026100 0.05689900 0.78551500 1
Si Si1 1 0.05689900 0.78551500 0.27026100 1
Si Si2 1 0.72973900 0.94310100 0.21448500 1
Si Si3 1 0.94310100 0.21448500 0.72973900 1
Si Si4 1 0.78551500 0.27026100 0.05689900 1
Si Si5 1 0.21448500 0.72973900 0.94310100 1
O O6 1 0.77645500 0.02941100 0.46301400 1
O O7 1 0.84285300 0.80323300 0.16487300 1
O O8 1 0.53698600 0.22354500 0.97058900 1
O O9 1 0.22354500 0.97058900 0.53698600 1
O O10 1 0.83512700 0.15714700 0.19676700 1
O O11 1 0.19676700 0.83512700 0.15714700 1
O O12 1 0.80323300 0.16487300 0.84285300 1
O O13 1 0.15714700 0.19676700 0.83512700 1
O O14 1 0.16487300 0.84285300 0.80323300 1
O O15 1 0.97058900 0.53698600 0.22354600 1
O O16 1 0.02941100 0.46301400 0.77645400 1
O O17 1 0.46301400 0.77645400 0.02941100 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59270425
_cell_length_b 12.59270425
_cell_length_c 7.17098532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si18 O36'
_cell_volume 984.79871236
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.89936933 0.58537667 0.37089167 1.0
Si Si1 1 0.01934067 0.76729733 0.03755833 1.0
Si Si2 1 0.76729733 0.74795667 0.96244167 1.0
Si Si3 1 0.64732600 0.56603600 0.29577500 1.0
Si Si4 1 0.08129000 0.64732600 0.70422500 1.0
Si Si5 1 0.58537667 0.68600733 0.62910833 1.0
Si Si6 1 0.56603600 0.91871000 0.70422500 1.0
Si Si7 1 0.68600733 0.10063067 0.37089167 1.0
Si Si8 1 0.43396400 0.08129000 0.29577500 1.0
Si Si9 1 0.31399267 0.89936933 0.62910833 1.0
Si Si10 1 0.74795667 0.98065933 0.03755833 1.0
Si Si11 1 0.25204333 0.01934067 0.96244167 1.0
Si Si12 1 0.23270267 0.25204333 0.03755833 1.0
Si Si13 1 0.35267400 0.43396400 0.70422500 1.0
Si Si14 1 0.10063067 0.41462333 0.62910833 1.0
Si Si15 1 0.98065933 0.23270267 0.96244167 1.0
Si Si16 1 0.41462333 0.31399267 0.37089167 1.0
Si Si17 1 0.91871000 0.35267400 0.29577500 1.0
O O18 1 0.68682833 0.62661267 0.08962667 1.0
O O19 1 0.90586667 0.77211333 0.93698633 1.0
O O20 1 0.95994600 0.60645100 0.57704000 1.0
O O21 1 0.97983833 0.70672067 0.24370667 1.0
O O22 1 0.77211333 0.86624667 0.06301367 1.0
O O23 1 0.46708667 0.57253333 0.72968033 1.0
O O24 1 0.19958000 0.76080000 0.60365300 1.0
O O25 1 0.76080000 0.56122000 0.39634700 1.0
O O26 1 0.89455333 0.46708667 0.27031967 1.0
O O27 1 0.06021567 0.68682833 0.91037333 1.0
O O28 1 0.60645100 0.64650500 0.42296000 1.0
O O29 1 0.70672067 0.72688233 0.75629333 1.0
O O30 1 0.35349500 0.95994600 0.42296000 1.0
O O31 1 0.57253333 0.10544667 0.27031967 1.0
O O32 1 0.62661267 0.93978433 0.91037333 1.0
O O33 1 0.64650500 0.04005400 0.57704000 1.0
O O34 1 0.43878000 0.19958000 0.39634700 1.0
O O35 1 0.13375333 0.90586667 0.06301367 1.0
O O36 1 0.86624667 0.09413333 0.93698633 1.0
O O37 1 0.42746667 0.89455333 0.72968033 1.0
O O38 1 0.56122000 0.80042000 0.60365300 1.0
O O39 1 0.72688233 0.02016167 0.24370667 1.0
O O40 1 0.27311767 0.97983833 0.75629333 1.0
O O41 1 0.37338733 0.06021567 0.08962667 1.0
O O42 1 0.02016167 0.29327933 0.75629333 1.0
O O43 1 0.23920000 0.43878000 0.60365300 1.0
O O44 1 0.29327933 0.27311767 0.24370667 1.0
O O45 1 0.31317167 0.37338733 0.91037333 1.0
O O46 1 0.10544667 0.53291333 0.72968033 1.0
O O47 1 0.80042000 0.23920000 0.39634700 1.0
O O48 1 0.53291333 0.42746667 0.27031967 1.0
O O49 1 0.09413333 0.22788667 0.06301367 1.0
O O50 1 0.22788667 0.13375333 0.93698633 1.0
O O51 1 0.39354900 0.35349500 0.57704000 1.0
O O52 1 0.93978433 0.31317167 0.08962667 1.0
O O53 1 0.04005400 0.39354900 0.42296000 1.0
|
[
[
0.5367576605731037,
1.708729257654589,
2.494928758738755
],
[
3.216145586611687,
3.244220679640501,
2.991270006853504
],
[
2.869367852494944,
4.587622987336233,
0.21185191883329843
],
[
0.18997992645636044,
3.0521315653503205,
-0.2844893292814503
],
[
5.697903446123888,
1.3434023076957313,
2.886500723047191
],
[
-2.291777933055842,
4.952949937295091,
-0.1797200454751376
],
[
1.728864139447408,
3.566235022506066,
-0.3369540067707488
],
[
3.5147605995901703,
4.019339419112341,
1.5904235767409685
],
[
-0.6612449060125501,
1.592700078483898,
3.584216033685134
],
[
1.6772613736206394,
2.730117222484756,
3.043734684342802
],
[
2.2006499128712047,
6.0468907690442855,
0.48699712279544133
],
[
3.4324413388354236,
4.268800895058877,
-3.419658666324058
],
[
-0.026315825767375556,
2.027551349931944,
6.126439343896111
],
[
-0.10863508652212228,
2.277012825878481,
1.1163571008310855
],
[
1.2054756001968419,
0.2494614759465364,
2.219783554776612
],
[
4.221783858412123,
1.973528647669923,
3.129877606635191
],
[
-0.8156583453440752,
4.322823597320898,
-0.4230969290631367
],
[
4.067373825206716,
4.703645870154679,
-0.8774326493331946
]
] |
[
[
6.812251632987499,
0,
-2.2397004467727193
],
[
-3.406126119919451,
6.296352244990822,
-2.7067798856552265
],
[
0,
0,
7.65326101
]
] |
[
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.259107
| 5.8254
| 0.008072
| 148
| 148
|
[
"O",
"Si"
] |
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