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,... | [
[
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
],
[
... | [
[
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
],
... | [
[
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
]... | [
[
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
... | [
[
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,
... | [
[
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,... | [
[
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... | [
[
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
],
[
2.0... | [
[
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... | [
[
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,
0.0066785236972... | [
[
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
],
[
... | [
[
5.668799146146696,
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,
1.399765398323831... | [
[
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
]... | [
[
7.165808360006097,
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,
2.4... | [
[
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
],
[
... | [
[
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
... | [
[
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... | [
[
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
],... | [
[
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
],
[
-3.1868604... | [
[
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,
5.348752389632... | [
[
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
],... | [
[
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,
4.9197... | [
[
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.... | [
[
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
],... | [
[
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
],
[
0.2566705... | [
[
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,
3.274... | [
[
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,
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,
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
],
... | [
[
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,
1.7949671325... | [
[
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,
... | [
[
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,
-0.1001695501147... | [
[
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... | [
[
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
],
... | [
[
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
],
... | [
[
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,
0.72749010919600... | [
[
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.... | [
[
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,
3.377772851549... | [
[
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,
1.071825... | [
[
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
],
[
4.18787060943... | [
[
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,
0.1146477475324879... | [
[
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
],
[
4.331519730689... | [
[
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,
... | [
[
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],
[
1.894884440258826,
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3.2820361250000003
],
[
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]
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19,
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9,
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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,
... | [
[
3.970916,
0,
2.4314847845415053e-16
],
[
-4.717034533262617e-16,
7.703502,
4.717034533262617e-16
],
[
0,
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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
],
[... | [
[
3.698923,
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
],
[
4.7619... | [
[
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,
4.72995888000000... | [
[
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,
... | [
[
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
],
[... | [
[
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,
1.8... | [
[
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,... | [
[
3.7140794271868787,
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
],
[
1.0378364... | [
[
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,
... | [
[
4.16057,
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
],
[... | [
[
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,... | [
[
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,
4.3... | [
[
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
],
[
... | [
[
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
],
... | [
[
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,
... | [
[
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
],
[
4.8171289... | [
[
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,
0.7525545194127... | [
[
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,
... | [
[
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
],
[
2.3616004... | [
[
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
],
[
... | [
[
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
],
[
... | [
[
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,
... | [
[
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,
... | [
[
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,
1.32886573021836... | [
[
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
],
[
... | [
[
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
],
[... | [
[
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
],
[
... | [
[
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
],
[
5.56... | [
[
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,
... | [
[
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,
... | [
[
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,
7.124... | [
[
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
],
[... | [
[
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,
17.524452... | [
[
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
... | [
[
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,
... | [
[
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
],... | [
[
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
],
... | [
[
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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