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-1112481
|
mp-1112481
|
K2LaAgCl6
|
# generated using pymatgen
data_K2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76761466
_cell_length_b 7.76761466
_cell_length_c 7.76761466
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LaAgCl6
_chemical_formula_sum 'K2 La1 Ag1 Cl6'
_cell_volume 331.39657862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74873200 0.25126800 0.25126800 1
Cl Cl5 1 0.25126800 0.25126800 0.74873200 1
Cl Cl6 1 0.25126800 0.74873200 0.74873200 1
Cl Cl7 1 0.25126800 0.74873200 0.25126800 1
Cl Cl8 1 0.74873200 0.25126800 0.74873200 1
Cl Cl9 1 0.74873200 0.74873200 0.25126800 1
|
# generated using pymatgen
data_K2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98506600
_cell_length_b 10.98506600
_cell_length_c 10.98506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LaAgCl6
_chemical_formula_sum 'K8 La4 Ag4 Cl24'
_cell_volume 1325.58631428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25126800 0.00000000 1.0
Cl Cl17 1 0.75126800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74873200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75126800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24873200 1.0
Cl Cl21 1 0.74873200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75126800 0.50000000 1.0
Cl Cl23 1 0.75126800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24873200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25126800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74873200 1.0
Cl Cl27 1 0.74873200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25126800 0.50000000 1.0
Cl Cl29 1 0.25126800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74873200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25126800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74873200 1.0
Cl Cl33 1 0.24873200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75126800 0.00000000 1.0
Cl Cl35 1 0.25126800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24873200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75126800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24873200 1.0
Cl Cl39 1 0.24873200 0.50000000 0.00000000 1.0
|
[
[
2.2423172074561415,
1.5855577029635206,
3.8838073300000002
],
[
6.726951622368423,
4.75667310889056,
11.651421989999998
],
[
0,
0,
0
],
[
4.484634414912282,
3.17111540592704,
7.767614659999999
],
[
3.369162327622319,
4.74863116022113,
5.835560330388881
],
[
2.2536902403323578,
1.5935996516329511,
7.767614659999997
],
[
5.600106502202243,
1.5935996516329518,
9.699668989611116
],
[
3.3691623276223184,
4.748631160221128,
9.699668989611117
],
[
5.600106502202243,
1.5935996516329518,
5.835560330388879
],
[
6.715578589492204,
4.74863116022113,
7.767614659999998
]
] |
[
[
6.726951622368425,
0,
3.883807329999999
],
[
2.2423172074561397,
6.34223081185408,
3.8838073300000002
],
[
0,
0,
7.767614659999998
]
] |
[
19,
19,
57,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.148163
| 3.4783
| 0.079097
| 225
| 225
|
[
"Ag",
"Cl",
"K",
"La"
] |
mp-1218952
|
mp-1218952
|
SnPbS2
|
# generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26829140
_cell_length_b 7.26829140
_cell_length_c 7.26829132
_cell_angle_alpha 33.52868474
_cell_angle_beta 33.52868474
_cell_angle_gamma 33.52869123
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPbS2
_chemical_formula_sum 'Sn1 Pb1 S2'
_cell_volume 104.34104029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.24720800 0.24720800 0.24720800 1
S S3 1 0.75279200 0.75279200 0.75279200 1
|
# generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19287360
_cell_length_b 4.19287360
_cell_length_c 20.55996040
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPbS2
_chemical_formula_sum 'Sn3 Pb3 S6'
_cell_volume 313.02314110
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn1 1 1.00000000 1.00000000 0.50000000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.83333333 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.66666667 0.33333333 0.33333333 1.0
Pb Pb5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.00000000 0.00000000 0.24720800 1.0
S S7 1 0.66666667 0.33333333 0.08612533 1.0
S S8 1 0.66666667 0.33333333 0.58054133 1.0
S S9 1 0.33333333 0.66666667 0.41945867 1.0
S S10 1 0.33333333 0.66666667 0.91387467 1.0
S S11 1 0.00000000 0.00000000 0.75279200 1.0
|
[
[
2.9199263983989985,
1.7878978242714174,
4.843520989909097
],
[
0,
0,
0
],
[
1.4436583301908394,
0.8839652906849772,
2.4758865512086556
],
[
4.396194466607159,
2.6918303578578584,
7.211155428609537
]
] |
[
[
4.014672701520597,
0,
1.2093753299090948
],
[
1.8251800952773998,
3.575795648542835,
1.2093753299090948
],
[
0,
0,
7.26829132
]
] |
[
50,
82,
16,
16
] |
[
1,
1,
1
] | -0.711363
| 0.1291
| 0.025488
| 166
| 166
|
[
"Pb",
"S",
"Sn"
] |
mp-8857
|
mp-8857
|
Cs2As2Pd
|
# generated using pymatgen
data_Cs2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46288839
_cell_length_b 8.46288839
_cell_length_c 6.47876100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 129.72240491
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2As2Pd
_chemical_formula_sum 'Cs4 As4 Pd2'
_cell_volume 356.89467491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79220700 0.20779300 0.25000000 1
Cs Cs1 1 0.20779300 0.79220700 0.75000000 1
Cs Cs2 1 0.41603700 0.58396300 0.25000000 1
Cs Cs3 1 0.58396300 0.41603700 0.75000000 1
As As4 1 0.06872500 0.26929500 0.75000000 1
As As5 1 0.93127500 0.73070500 0.25000000 1
As As6 1 0.26929500 0.06872500 0.25000000 1
As As7 1 0.73070500 0.93127500 0.75000000 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Cs2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19028200
_cell_length_b 15.32259000
_cell_length_c 6.47876100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2As2Pd
_chemical_formula_sum 'Cs8 As8 Pd4'
_cell_volume 713.78934999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20779300 0.75000000 1.0
Cs Cs1 1 0.50000000 0.29220700 0.25000000 1.0
Cs Cs2 1 0.50000000 0.08396300 0.75000000 1.0
Cs Cs3 1 0.00000000 0.41603700 0.25000000 1.0
Cs Cs4 1 0.50000000 0.70779300 0.75000000 1.0
Cs Cs5 1 0.00000000 0.79220700 0.25000000 1.0
Cs Cs6 1 0.00000000 0.58396300 0.75000000 1.0
Cs Cs7 1 0.50000000 0.91603700 0.25000000 1.0
As As8 1 0.83099000 0.10028500 0.25000000 1.0
As As9 1 0.66901000 0.39971500 0.75000000 1.0
As As10 1 0.33099000 0.39971500 0.75000000 1.0
As As11 1 0.16901000 0.10028500 0.25000000 1.0
As As12 1 0.33099000 0.60028500 0.25000000 1.0
As As13 1 0.16901000 0.89971500 0.75000000 1.0
As As14 1 0.83099000 0.89971500 0.75000000 1.0
As As15 1 0.66901000 0.60028500 0.25000000 1.0
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd17 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd18 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.859070750000002,
1.3525720501136012,
2.882349672591716
],
[
1.619690250000002,
5.156656124625686,
2.5260168525965545
],
[
4.8590707500000025,
3.8011484126052775,
-0.3625887559619115
],
[
1.6196902500000012,
2.708079762134009,
5.770955281150184
],
[
1.6196902500000023,
6.061881468430329,
-1.1471983252702431
],
[
4.859070750000001,
0.44734670630895906,
6.555564850458515
],
[
4.8590707500000025,
4.7563255734228695,
4.533532466390446
],
[
1.6196902500000014,
1.7529026013164164,
0.8748340587978243
],
[
0,
0,
0
],
[
3.2393805,
0,
1.9835484802726765e-16
]
] |
[
[
6.478761,
0,
3.967096960545353e-16
],
[
2.492102724398023e-15,
6.5092281747392855,
-3.0545218648117296
],
[
0,
0,
8.462888390000002
]
] |
[
55,
55,
55,
55,
33,
33,
33,
33,
46,
46
] |
[
1,
1,
1
] | -0.51256
| 0.9979
| 0
| 63
| 63
|
[
"As",
"Cs",
"Pd"
] |
mp-13932
|
mp-13932
|
Ba2DyReO6
|
# generated using pymatgen
data_Ba2DyReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99214873
_cell_length_b 5.99214873
_cell_length_c 5.99214873
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyReO6
_chemical_formula_sum 'Ba2 Dy1 Re1 O6'
_cell_volume 152.13626677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76494300 0.76494300 0.23505700 1
O O5 1 0.23505700 0.23505700 0.76494300 1
O O6 1 0.23505700 0.76494300 0.23505700 1
O O7 1 0.76494300 0.23505700 0.76494300 1
O O8 1 0.76494300 0.23505700 0.23505700 1
O O9 1 0.23505700 0.76494300 0.76494300 1
|
# generated using pymatgen
data_Ba2DyReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47417800
_cell_length_b 8.47417800
_cell_length_c 8.47417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyReO6
_chemical_formula_sum 'Ba8 Dy4 Re4 O24'
_cell_volume 608.54506743
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy8 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76494300 0.00000000 0.00000000 1.0
O O17 1 0.73505700 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73505700 1.0
O O19 1 0.00000000 0.50000000 0.26494300 1.0
O O20 1 0.00000000 0.23505700 0.00000000 1.0
O O21 1 0.00000000 0.76494300 0.00000000 1.0
O O22 1 0.76494300 0.50000000 0.50000000 1.0
O O23 1 0.73505700 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23505700 1.0
O O25 1 0.00000000 0.00000000 0.76494300 1.0
O O26 1 0.00000000 0.73505700 0.50000000 1.0
O O27 1 0.00000000 0.26494300 0.50000000 1.0
O O28 1 0.26494300 0.00000000 0.50000000 1.0
O O29 1 0.23505700 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23505700 1.0
O O31 1 0.50000000 0.50000000 0.76494300 1.0
O O32 1 0.50000000 0.23505700 0.50000000 1.0
O O33 1 0.50000000 0.76494300 0.50000000 1.0
O O34 1 0.26494300 0.50000000 0.00000000 1.0
O O35 1 0.23505700 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73505700 1.0
O O37 1 0.50000000 0.00000000 0.26494300 1.0
O O38 1 0.50000000 0.73505700 0.00000000 1.0
O O39 1 0.50000000 0.26494300 0.00000000 1.0
|
[
[
1.7297843411448868,
1.2231422376138532,
2.996074365000001
],
[
5.189353023434661,
3.669426712841561,
8.988223095
],
[
3.4595686822897727,
2.4462844752277078,
5.99214873
],
[
0,
0,
0
],
[
5.292745693073573,
3.7425363706682164,
5.992148730000001
],
[
1.626391671505975,
1.1500325797871982,
5.99214873
],
[
2.5429801768978737,
3.742536370668217,
7.579726590972391
],
[
4.376157187681673,
1.1500325797871986,
4.404570869027611
],
[
2.5429801768978737,
3.7425363706682164,
4.40457086902761
],
[
4.376157187681675,
1.1500325797871993,
7.579726590972392
]
] |
[
[
5.189353023434661,
0,
2.9960743650000006
],
[
1.729784341144887,
4.892568950455415,
2.996074365
],
[
0,
0,
5.992148729999999
]
] |
[
56,
56,
66,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.043168
| 0
| 0
| 225
| 225
|
[
"Ba",
"Dy",
"O",
"Re"
] |
mp-1214412
|
mp-1214412
|
Ba4Rh
|
# generated using pymatgen
data_Ba4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31141827
_cell_length_b 9.31141827
_cell_length_c 9.31141827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Rh
_chemical_formula_sum 'Ba8 Rh2'
_cell_volume 570.86380626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62387400 0.62387400 0.62387400 1
Ba Ba1 1 0.12837700 0.62387400 0.62387400 1
Ba Ba2 1 0.62387400 0.12837700 0.62387400 1
Ba Ba3 1 0.62162300 0.12612600 0.12612600 1
Ba Ba4 1 0.12612600 0.12612600 0.12612600 1
Ba Ba5 1 0.62387400 0.62387400 0.12837700 1
Ba Ba6 1 0.12612600 0.62162300 0.12612600 1
Ba Ba7 1 0.12612600 0.12612600 0.62162300 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
Rh Rh9 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Ba4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16833400
_cell_length_b 13.16833400
_cell_length_c 13.16833400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Rh
_chemical_formula_sum 'Ba32 Rh8'
_cell_volume 2283.45522628
_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
Ba Ba0 1 0.87387400 0.37387400 0.37387400 1.0
Ba Ba1 1 0.12612600 0.87387400 0.12612600 1.0
Ba Ba2 1 0.12612600 0.62612600 0.37387400 1.0
Ba Ba3 1 0.12387400 0.37612600 0.12387400 1.0
Ba Ba4 1 0.87612600 0.37612600 0.87612600 1.0
Ba Ba5 1 0.87387400 0.12612600 0.12612600 1.0
Ba Ba6 1 0.12387400 0.62387400 0.87612600 1.0
Ba Ba7 1 0.87612600 0.62387400 0.12387400 1.0
Ba Ba8 1 0.87387400 0.87387400 0.87387400 1.0
Ba Ba9 1 0.12612600 0.37387400 0.62612600 1.0
Ba Ba10 1 0.12612600 0.12612600 0.87387400 1.0
Ba Ba11 1 0.12387400 0.87612600 0.62387400 1.0
Ba Ba12 1 0.87612600 0.87612600 0.37612600 1.0
Ba Ba13 1 0.87387400 0.62612600 0.62612600 1.0
Ba Ba14 1 0.12387400 0.12387400 0.37612600 1.0
Ba Ba15 1 0.87612600 0.12387400 0.62387400 1.0
Ba Ba16 1 0.37387400 0.37387400 0.87387400 1.0
Ba Ba17 1 0.62612600 0.87387400 0.62612600 1.0
Ba Ba18 1 0.62612600 0.62612600 0.87387400 1.0
Ba Ba19 1 0.62387400 0.37612600 0.62387400 1.0
Ba Ba20 1 0.37612600 0.37612600 0.37612600 1.0
Ba Ba21 1 0.37387400 0.12612600 0.62612600 1.0
Ba Ba22 1 0.62387400 0.62387400 0.37612600 1.0
Ba Ba23 1 0.37612600 0.62387400 0.62387400 1.0
Ba Ba24 1 0.37387400 0.87387400 0.37387400 1.0
Ba Ba25 1 0.62612600 0.37387400 0.12612600 1.0
Ba Ba26 1 0.62612600 0.12612600 0.37387400 1.0
Ba Ba27 1 0.62387400 0.87612600 0.12387400 1.0
Ba Ba28 1 0.37612600 0.87612600 0.87612600 1.0
Ba Ba29 1 0.37387400 0.62612600 0.12612600 1.0
Ba Ba30 1 0.62387400 0.12387400 0.87612600 1.0
Ba Ba31 1 0.37612600 0.12387400 0.12387400 1.0
Rh Rh32 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh33 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh34 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh35 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh36 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh37 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh38 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh39 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
8.039711488981924,
2.8595886294609647,
9.311418269999999
],
[
4.044060958666821,
2.8595886294609647,
11.618308179265094
],
[
4.044060958666821,
2.8595886294609647,
7.004528360734905
],
[
9.395813653137427,
6.643837846842738,
11.660237495734904
],
[
5.400163122822325,
6.643837846842738,
13.967127405
],
[
5.375944468771854,
6.6267240764442095,
9.311418269999999
],
[
9.395813653137427,
6.643837846842738,
16.274017314265095
],
[
8.063930143032394,
2.8767023998594925,
13.967127405
],
[
0,
0,
0
],
[
2.6879749223608496,
1.9006852952607396,
4.655709134999999
]
] |
[
[
8.06392476708255,
0,
4.6557091349999995
],
[
2.6879749223608482,
7.602741181042962,
4.655709135
],
[
0,
0,
9.311418269999999
]
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
45,
45
] |
[
1,
1,
1
] | 0.0436
| 0
| 0.070865
| 227
| 227
|
[
"Ba",
"Rh"
] |
mp-1223292
|
mp-1223292
|
La2(CuNi)5
|
# generated using pymatgen
data_La2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96150500
_cell_length_b 5.10667000
_cell_length_c 8.81185500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(CuNi)5
_chemical_formula_sum 'La2 Cu5 Ni5'
_cell_volume 178.26469672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.33130700 1
Cu Cu3 1 0.00000000 0.00000000 0.83262100 1
Cu Cu4 1 0.00000000 0.00000000 0.16737900 1
Cu Cu5 1 0.00000000 0.50000000 0.66869300 1
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
Ni Ni8 1 0.50000000 0.75178400 0.24913300 1
Ni Ni9 1 0.50000000 0.24821600 0.75086700 1
Ni Ni10 1 0.50000000 0.24821600 0.24913300 1
Ni Ni11 1 0.50000000 0.75178400 0.75086700 1
|
# generated using pymatgen
data_La2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96150500
_cell_length_b 5.10667000
_cell_length_c 8.81185500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(CuNi)5
_chemical_formula_sum 'La2 Cu5 Ni5'
_cell_volume 178.26469672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.33130700 1.0
Cu Cu3 1 0.00000000 0.00000000 0.83262100 1.0
Cu Cu4 1 0.00000000 0.00000000 0.16737900 1.0
Cu Cu5 1 0.00000000 0.50000000 0.66869300 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.75178400 0.24913300 1.0
Ni Ni9 1 0.50000000 0.24821600 0.75086700 1.0
Ni Ni10 1 0.50000000 0.24821600 0.24913300 1.0
Ni Ni11 1 0.50000000 0.75178400 0.75086700 1.0
|
[
[
-1.5634667674504537e-16,
2.553335,
1.5634667674504537e-16
],
[
0,
0,
4.4059275
],
[
-1.5634667674504537e-16,
2.553335,
2.9194292444850003
],
[
0,
0,
7.3369355219550005
],
[
0,
0,
1.474919478045
],
[
-1.5634667674504537e-16,
2.553335,
5.892425755514999
],
[
1.9807524999999997,
2.553335,
4.4059275
],
[
1.9807525,
0,
1.2128611045140589e-16
],
[
1.9807524999999997,
3.83911279928,
2.1953238717150003
],
[
1.9807525,
1.26755720072,
6.616531128285
],
[
1.9807525,
1.26755720072,
2.195323871715
],
[
1.9807524999999997,
3.83911279928,
6.616531128285
]
] |
[
[
3.961505,
0,
2.4257222090281177e-16
],
[
-3.1269335349009074e-16,
5.10667,
3.1269335349009074e-16
],
[
0,
0,
8.811855
]
] |
[
57,
57,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.247071
| 0
| 0.0002
| 47
| 47
|
[
"Cu",
"La",
"Ni"
] |
mp-1224814
|
mp-1224814
|
Ga2CuAgS4
|
# generated using pymatgen
data_Ga2CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60456276
_cell_length_b 6.60456276
_cell_length_c 6.60456276
_cell_angle_alpha 130.14516130
_cell_angle_beta 130.14516130
_cell_angle_gamma 73.17480708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuAgS4
_chemical_formula_sum 'Ga2 Cu1 Ag1 S4'
_cell_volume 164.36635259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.75000000 0.25000000 0.50000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
S S4 1 0.64939300 0.61389600 0.49754100 1
S S5 1 0.11635500 0.15185200 0.50245900 1
S S6 1 0.84814800 0.35060700 0.96450300 1
S S7 1 0.38610400 0.88364500 0.03549700 1
|
# generated using pymatgen
data_Ga2CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56724800
_cell_length_b 5.56724800
_cell_length_c 10.60624799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuAgS4
_chemical_formula_sum 'Ga4 Cu2 Ag2 S8'
_cell_volume 328.73270455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag7 1 0.00000000 0.50000000 0.75000000 1.0
S S8 1 0.76897800 0.73348100 0.38287400 1.0
S S9 1 0.23102200 0.26651900 0.38287400 1.0
S S10 1 0.76651900 0.26897800 0.11712600 1.0
S S11 1 0.23348100 0.73102200 0.11712600 1.0
S S12 1 0.26897800 0.23348100 0.88287400 1.0
S S13 1 0.73102200 0.76651900 0.88287400 1.0
S S14 1 0.26651900 0.76897800 0.61712600 1.0
S S15 1 0.73348100 0.23102200 0.61712600 1.0
|
[
[
3.513827397129406,
1.2323567815141716,
0.9558542675833865
],
[
1.9790381462025846,
2.4647135630283428,
-2.3464271124498275
],
[
0,
0,
0
],
[
0.44424889527576317,
3.697070344542514,
0.9558542675169583
],
[
3.112935576844853,
0.7485433679459598,
3.177367732662669
],
[
-0.08204657208817968,
3.026155594977695,
3.34394997901783
],
[
3.318323580246314,
4.35586363280436,
-2.5163940126976625
],
[
1.566939999807351,
1.7282916563853563,
-0.1815066287821461
]
] |
[
[
5.048616648056227,
0,
-2.3464271123833993
],
[
-1.0905403556510582,
4.9294271260566855,
-2.3464271125162557
],
[
0,
0,
6.60456276
]
] |
[
31,
31,
29,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.781462
| 0.7177
| 0.013073
| 82
| 82
|
[
"Ag",
"Cu",
"Ga",
"S"
] |
mp-1225143
|
mp-1225143
|
Gd(SiNi5)2
|
# generated using pymatgen
data_Gd(SiNi5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18273982
_cell_length_b 6.18273982
_cell_length_c 6.18273982
_cell_angle_alpha 134.93391255
_cell_angle_beta 100.03692926
_cell_angle_gamma 96.85900024
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiNi5)2
_chemical_formula_sum 'Gd1 Si2 Ni10'
_cell_volume 154.45971501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.24726000 0.74726000 0.50000000 1
Si Si2 1 0.75274000 0.25274000 0.50000000 1
Ni Ni3 1 0.64368700 0.64368700 0.00000000 1
Ni Ni4 1 0.35631300 0.35631300 0.00000000 1
Ni Ni5 1 0.34784900 0.00000000 0.34784900 1
Ni Ni6 1 0.65215100 0.00000000 0.65215100 1
Ni Ni7 1 0.80450400 0.50000000 0.30450400 1
Ni Ni8 1 0.19549600 0.50000000 0.69549600 1
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.50000000 0.00000000 1
Ni Ni12 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Gd(SiNi5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73865200
_cell_length_b 7.94532400
_cell_length_c 8.20500400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiNi5)2
_chemical_formula_sum 'Gd2 Si4 Ni20'
_cell_volume 308.91942954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.50000000 0.74726000 1.0
Si Si3 1 0.00000000 0.50000000 0.25274000 1.0
Si Si4 1 0.50000000 0.00000000 0.24726000 1.0
Si Si5 1 0.50000000 0.00000000 0.75274000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.14368700 1.0
Ni Ni7 1 0.50000000 0.50000000 0.85631300 1.0
Ni Ni8 1 0.00000000 0.65215100 0.00000000 1.0
Ni Ni9 1 0.00000000 0.34784900 0.00000000 1.0
Ni Ni10 1 0.50000000 0.19549600 0.00000000 1.0
Ni Ni11 1 0.50000000 0.80450400 0.00000000 1.0
Ni Ni12 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni13 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni15 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni16 1 0.00000000 0.00000000 0.64368700 1.0
Ni Ni17 1 0.00000000 0.00000000 0.35631300 1.0
Ni Ni18 1 0.50000000 0.15215100 0.50000000 1.0
Ni Ni19 1 0.50000000 0.84784900 0.50000000 1.0
Ni Ni20 1 0.00000000 0.69549600 0.50000000 1.0
Ni Ni21 1 0.00000000 0.30450400 0.50000000 1.0
Ni Ni22 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni23 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni24 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni25 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
4.865051810123385,
4.296481262601892,
6.822077835821658
],
[
1.6299361085100657,
1.411307964225289,
2.2541358929092192
],
[
3.572055038628669,
2.0337595027784734,
3.755823482762715
],
[
2.922932880004781,
3.6740297240487085,
5.320390245968163
],
[
5.113672830419139,
1.9854487747626082,
6.222831330643202
],
[
5.75821212265942,
3.7223404520645733,
4.6693105629092315
],
[
3.8924611059156113,
4.591939264139375,
2.9835548474281035
],
[
2.6025268127178385,
1.1158499626878065,
6.092658881302775
],
[
4.3768970344451095,
1.871833893305755e-17,
4.907298074814512
],
[
2.1884485172225543,
2.013031448919844e-16,
3.9993339924037334
],
[
1.0590454420941704,
2.8538946134135905,
0.5387728719617055
],
[
3.247493959316725,
2.8538946134135905,
1.4467369543724835
]
] |
[
[
4.3768970344451095,
0,
1.8159281648215562
],
[
2.118090884188341,
5.707789226827181,
1.0775457439234108
],
[
0,
0,
6.182739819985911
]
] |
[
64,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.388019
| 0
| 0.019556
| 71
| 71
|
[
"Gd",
"Ni",
"Si"
] |
mp-864662
|
mp-864662
|
HoCl3
|
# generated using pymatgen
data_HoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92195021
_cell_length_b 9.92195021
_cell_length_c 3.58653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000141
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCl3
_chemical_formula_sum 'Ho2 Cl6'
_cell_volume 305.77328820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
Cl Cl2 1 0.21917200 0.43834400 0.25000000 1
Cl Cl3 1 0.56165600 0.78082800 0.25000000 1
Cl Cl4 1 0.21917200 0.78082800 0.25000000 1
Cl Cl5 1 0.78082800 0.56165600 0.75000000 1
Cl Cl6 1 0.43834400 0.21917200 0.75000000 1
Cl Cl7 1 0.78082800 0.21917200 0.75000000 1
|
# generated using pymatgen
data_HoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92195021
_cell_length_b 9.92195021
_cell_length_c 3.58653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCl3
_chemical_formula_sum 'Ho2 Cl6'
_cell_volume 305.77329242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333333 0.66666667 0.75000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.25000000 1.0
Cl Cl2 1 0.21917200 0.43834400 0.25000000 1.0
Cl Cl3 1 0.56165600 0.78082800 0.25000000 1.0
Cl Cl4 1 0.21917200 0.78082800 0.25000000 1.0
Cl Cl5 1 0.78082800 0.56165600 0.75000000 1.0
Cl Cl6 1 0.43834400 0.21917200 0.75000000 1.0
Cl Cl7 1 0.78082800 0.21917200 0.75000000 1.0
|
[
[
0.8966332500000023,
5.728440543239336,
1.4097200918295285e-7
],
[
2.6898997500000013,
2.8642202716196694,
4.960975175486005
],
[
2.689899750000003,
6.709390158744727,
-1.699054432748481
],
[
2.6898997500000017,
3.7665413122285556,
9.269135073522077e-8
],
[
2.689899750000003,
6.709390158744726,
1.6990547629731592
],
[
0.8966332500000012,
1.8832706561142798,
6.660029749206496
],
[
0.8966332500000024,
4.826119502630449,
4.9609752237666624
],
[
0.8966332500000007,
1.883270656114279,
3.261920553484855
]
] |
[
[
3.586533,
0,
2.196118079243177e-16
],
[
3.289759223626532e-15,
8.592660814859004,
-4.960974893541985
],
[
0,
0,
9.92195021
]
] |
[
67,
67,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.672608
| 3.7396
| 0
| 194
| 194
|
[
"Ho",
"Cl"
] |
mp-1215684
|
mp-1215684
|
Zn3CdGa2(AgS4)2
|
# generated using pymatgen
data_Zn3CdGa2(AgS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47597746
_cell_length_b 6.77137928
_cell_length_c 8.00445577
_cell_angle_alpha 90.20406418
_cell_angle_beta 89.97672515
_cell_angle_gamma 89.92567523
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdGa2(AgS4)2
_chemical_formula_sum 'Zn3 Cd1 Ga2 Ag2 S8'
_cell_volume 351.00323674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00283400 0.16602800 0.75098900 1
Zn Zn1 1 0.50124600 0.82763600 0.25094200 1
Zn Zn2 1 0.50235200 0.83274000 0.74953100 1
Cd Cd3 1 0.00055900 0.16847300 0.24844900 1
Ga Ga4 1 0.50146000 0.32483600 0.50493000 1
Ga Ga5 1 0.00224300 0.67769400 0.99504300 1
Ag Ag6 1 0.00710400 0.66463000 0.50240300 1
Ag Ag7 1 0.50244400 0.33874800 0.99725100 1
S S8 1 0.85680100 0.31590300 0.51561500 1
S S9 1 0.36044000 0.69532100 0.99946100 1
S S10 1 0.40171800 0.65519400 0.50076200 1
S S11 1 0.89744000 0.35383900 0.98468500 1
S S12 1 0.39559600 0.16160400 0.26641100 1
S S13 1 0.36897500 0.16007200 0.73374700 1
S S14 1 0.86561000 0.81530200 0.23343900 1
S S15 1 0.87077900 0.84198100 0.76634100 1
|
# generated using pymatgen
data_Zn3CdGa2(AgS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47597746
_cell_length_b 6.77137928
_cell_length_c 8.00445577
_cell_angle_alpha 90.20406418
_cell_angle_beta 90.02327485
_cell_angle_gamma 90.07432477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdGa2(AgS4)2
_chemical_formula_sum 'Zn3 Cd1 Ga2 Ag2 S8'
_cell_volume 351.00323684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00283400 0.83397200 0.24901100 1.0
Zn Zn1 1 0.50124600 0.17236400 0.74905800 1.0
Zn Zn2 1 0.50235200 0.16726000 0.25046900 1.0
Cd Cd3 1 0.00055900 0.83152700 0.75155100 1.0
Ga Ga4 1 0.50146000 0.67516400 0.49507000 1.0
Ga Ga5 1 0.00224300 0.32230600 0.00495700 1.0
Ag Ag6 1 0.00710400 0.33537000 0.49759700 1.0
Ag Ag7 1 0.50244400 0.66125200 0.00274900 1.0
S S8 1 0.85680100 0.68409700 0.48438500 1.0
S S9 1 0.36044000 0.30467900 0.00053900 1.0
S S10 1 0.40171800 0.34480600 0.49923800 1.0
S S11 1 0.89744000 0.64616100 0.01531500 1.0
S S12 1 0.39559600 0.83839600 0.73358900 1.0
S S13 1 0.36897500 0.83992800 0.26625300 1.0
S S14 1 0.86561000 0.18469800 0.76656100 1.0
S S15 1 0.87077900 0.15801900 0.23365900 1.0
|
[
[
0.019812920559407598,
1.1242304806317227,
6.007261619232539
],
[
3.253335520400252,
5.604196991279281,
1.990012798948286
],
[
3.260542833971838,
5.638757862777729,
5.980826214057578
],
[
0.0051015736725008014,
1.140786384004314,
1.9846374660891737
],
[
3.2502999024736154,
2.1995719541672867,
4.03517502022836
],
[
0.020485060210883817,
4.5888901350449,
7.948439746898216
],
[
0.05184990302953385,
4.500429471789468,
4.005452506519661
],
[
3.2567946018509537,
2.293774705790799,
7.975603764517111
],
[
5.551401465016281,
2.13908365771438,
4.121852857647794
],
[
2.340315573769792,
4.708248379931879,
7.98432063003578
],
[
2.6072780841385828,
4.436535196033326,
3.9935828679524565
],
[
5.814912289451305,
2.3959608562185184,
7.875694937897681
],
[
2.563291666472643,
1.0942741139567356,
2.1296183788394667
],
[
2.390881212771691,
1.083900435442703,
5.8703556359816496
],
[
5.612839915338292,
5.520679399378446,
1.8511667951998299
],
[
5.646548847435021,
5.701331729062438,
6.116127468853939
]
] |
[
[
6.475976925677031,
0,
0.00263068940016882
],
[
0.008793709205910388,
6.771330622736663,
-0.02411683811014855
],
[
0,
0,
8.00445577
]
] |
[
30,
30,
30,
48,
31,
31,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.880335
| 1.3837
| 0.009107
| 1
| 1
|
[
"Ag",
"Cd",
"Ga",
"S",
"Zn"
] |
mp-1208319
|
mp-1208319
|
TbTiClO3
|
# generated using pymatgen
data_TbTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30458073
_cell_length_b 5.30458073
_cell_length_c 9.98277302
_cell_angle_alpha 74.46684544
_cell_angle_beta 74.46684544
_cell_angle_gamma 43.54657027
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiClO3
_chemical_formula_sum 'Tb2 Ti2 Cl2 O6'
_cell_volume 185.30401918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.27843500 0.27843500 0.20556500 1
Tb Tb1 1 0.72156500 0.72156500 0.79443500 1
Ti Ti2 1 0.88086600 0.88086600 0.43068500 1
Ti Ti3 1 0.11913400 0.11913400 0.56931500 1
Cl Cl4 1 0.61498100 0.61498100 0.09429700 1
Cl Cl5 1 0.38501900 0.38501900 0.90570300 1
O O6 1 0.84924300 0.84924300 0.25404600 1
O O7 1 0.15075700 0.15075700 0.74595400 1
O O8 1 0.66759400 0.66759400 0.56451800 1
O O9 1 0.33240600 0.33240600 0.43548200 1
O O10 1 0.92259600 0.92259600 0.62374600 1
O O11 1 0.07740400 0.07740400 0.37625400 1
|
# generated using pymatgen
data_TbTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85229201
_cell_length_b 3.93530800
_cell_length_c 9.98277302
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76030398
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiClO3
_chemical_formula_sum 'Tb4 Ti4 Cl4 O12'
_cell_volume 370.60803882
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.27843500 0.00000000 0.79443500 1.0
Tb Tb1 1 0.72156500 0.00000000 0.20556500 1.0
Tb Tb2 1 0.77843500 0.50000000 0.79443500 1.0
Tb Tb3 1 0.22156500 0.50000000 0.20556500 1.0
Ti Ti4 1 0.88086600 0.00000000 0.56931500 1.0
Ti Ti5 1 0.11913400 0.00000000 0.43068500 1.0
Ti Ti6 1 0.38086600 0.50000000 0.56931500 1.0
Ti Ti7 1 0.61913400 0.50000000 0.43068500 1.0
Cl Cl8 1 0.11498100 0.50000000 0.90570300 1.0
Cl Cl9 1 0.88501900 0.50000000 0.09429700 1.0
Cl Cl10 1 0.61498100 0.00000000 0.90570300 1.0
Cl Cl11 1 0.38501900 0.00000000 0.09429700 1.0
O O12 1 0.34924300 0.50000000 0.74595400 1.0
O O13 1 0.65075700 0.50000000 0.25404600 1.0
O O14 1 0.16759400 0.50000000 0.43548200 1.0
O O15 1 0.83240600 0.50000000 0.56451800 1.0
O O16 1 0.92259600 0.00000000 0.37625400 1.0
O O17 1 0.07740400 0.00000000 0.62374600 1.0
O O18 1 0.84924300 0.00000000 0.74595400 1.0
O O19 1 0.15075700 0.00000000 0.25404600 1.0
O O20 1 0.66759400 0.00000000 0.43548200 1.0
O O21 1 0.33240600 0.00000000 0.56451800 1.0
O O22 1 0.42259600 0.50000000 0.37625400 1.0
O O23 1 0.57740400 0.50000000 0.62374600 1.0
|
[
[
1.4840715095159465,
1.144323670739264,
2.5985520134122235
],
[
4.0992334767652565,
3.6725629528764365,
9.549303725106164
],
[
4.791702984931215,
3.890035750159437,
6.109041014953881
],
[
0.7916020013499878,
0.926850873456262,
6.0388147235645055
],
[
3.5384601767276687,
3.254967783928697,
2.363707281634346
],
[
2.0448448095535343,
1.5619188396870027,
9.784148456884042
],
[
3.3582213503851195,
0.22864797424978933,
3.2591530823168493
],
[
2.2250836358960835,
4.58823864936591,
8.888702656201538
],
[
2.748576530869441,
0.4831048270289136,
6.287933865130258
],
[
2.8347284554117627,
4.333781796586788,
5.859921873388129
],
[
4.47559246497707,
2.558065444110603,
7.679511947263099
],
[
1.1077125213041337,
2.2588211795050994,
4.468343791255288
]
] |
[
[
3.8579315011023336,
0,
0.7765395128757584
],
[
1.7253734851788696,
4.816886623615701,
1.3997379443885847
],
[
0,
0,
9.971578281254043
]
] |
[
65,
65,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.537047
| 3.1847
| 0
| 12
| 12
|
[
"Cl",
"O",
"Tb",
"Ti"
] |
mp-1093999
|
mp-1093999
|
Zn2Ag
|
# generated using pymatgen
data_Zn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11543778
_cell_length_b 5.11543778
_cell_length_c 8.35932400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Ag
_chemical_formula_sum 'Zn8 Ag4'
_cell_volume 189.43813754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.17016600 0.34033200 0.75000000 1
Zn Zn3 1 0.82983400 0.17016600 0.25000000 1
Zn Zn4 1 0.34033200 0.17016600 0.25000000 1
Zn Zn5 1 0.65966800 0.82983400 0.75000000 1
Zn Zn6 1 0.17016600 0.82983400 0.75000000 1
Zn Zn7 1 0.82983400 0.65966800 0.25000000 1
Ag Ag8 1 0.33333300 0.66666700 0.06173800 1
Ag Ag9 1 0.66666700 0.33333300 0.56173800 1
Ag Ag10 1 0.66666700 0.33333300 0.93826200 1
Ag Ag11 1 0.33333300 0.66666700 0.43826200 1
|
# generated using pymatgen
data_Zn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11543778
_cell_length_b 5.11543778
_cell_length_c 8.35932400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Ag
_chemical_formula_sum 'Zn8 Ag4'
_cell_volume 189.43813234
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.17016600 0.34033200 0.75000000 1.0
Zn Zn3 1 0.82983400 0.17016600 0.25000000 1.0
Zn Zn4 1 0.34033200 0.17016600 0.25000000 1.0
Zn Zn5 1 0.65966800 0.82983400 0.75000000 1.0
Zn Zn6 1 0.17016600 0.82983400 0.75000000 1.0
Zn Zn7 1 0.82983400 0.65966800 0.25000000 1.0
Ag Ag8 1 0.33333333 0.66666667 0.06173800 1.0
Ag Ag9 1 0.66666667 0.33333333 0.56173800 1.0
Ag Ag10 1 0.66666667 0.33333333 0.93826200 1.0
Ag Ag11 1 0.33333333 0.66666667 0.43826200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.179662
],
[
3.809727569662246,
0.753852227115783,
2.0898310000000015
],
[
-1.0907323382716344e-16,
1.507704454231565,
6.269493000000001
],
[
1.252008567161917,
3.676246776890792,
6.2694930000000015
],
[
1.3057104353384132,
0.7538522271157823,
2.0898309999999998
],
[
2.5577190025003302,
2.9223945497750092,
2.0898310000000015
],
[
-1.2520085671619157,
3.676246776890792,
6.2694930000000015
],
[
2.5577190025003307,
1.4766996680021915,
7.843236054888002
],
[
9.707374167463706e-16,
2.9533993360043826,
3.6635740548880014
],
[
9.707374167463706e-16,
2.9533993360043826,
0.5160879451119995
],
[
2.5577190025003307,
1.4766996680021915,
4.695749945112002
]
] |
[
[
5.11543800500066,
0,
1.4490856497919009e-15
],
[
-2.5577190025003285,
4.430099004006575,
3.132302251757221e-16
],
[
0,
0,
8.359324
]
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.043631
| 0
| 0.014102
| 194
| 194
|
[
"Ag",
"Zn"
] |
mp-14292
|
mp-14292
|
Ba2NdSbO6
|
# generated using pymatgen
data_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13727815
_cell_length_b 6.13727815
_cell_length_c 6.13727815
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdSbO6
_chemical_formula_sum 'Ba2 Nd1 Sb1 O6'
_cell_volume 163.46034924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76762700 0.76762700 0.23237300 1
O O5 1 0.76762700 0.23237300 0.76762700 1
O O6 1 0.23237300 0.76762700 0.23237300 1
O O7 1 0.76762700 0.23237300 0.23237300 1
O O8 1 0.23237300 0.23237300 0.76762700 1
O O9 1 0.23237300 0.76762700 0.76762700 1
|
# generated using pymatgen
data_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67942200
_cell_length_b 8.67942200
_cell_length_c 8.67942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdSbO6
_chemical_formula_sum 'Ba8 Nd4 Sb4 O24'
_cell_volume 653.84139603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.76762700 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26762700 1.0
O O18 1 0.00000000 0.50000000 0.73237300 1.0
O O19 1 0.00000000 0.23237300 0.00000000 1.0
O O20 1 0.73237300 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.76762700 0.00000000 1.0
O O22 1 0.76762700 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76762700 1.0
O O24 1 0.00000000 0.00000000 0.23237300 1.0
O O25 1 0.00000000 0.73237300 0.50000000 1.0
O O26 1 0.73237300 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.26762700 0.50000000 1.0
O O28 1 0.26762700 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76762700 1.0
O O30 1 0.50000000 0.50000000 0.23237300 1.0
O O31 1 0.50000000 0.23237300 0.50000000 1.0
O O32 1 0.23237300 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.76762700 0.50000000 1.0
O O34 1 0.26762700 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26762700 1.0
O O36 1 0.50000000 0.00000000 0.73237300 1.0
O O37 1 0.50000000 0.73237300 0.00000000 1.0
O O38 1 0.23237300 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.26762700 0.00000000 1.0
|
[
[
5.3150387879911625,
3.75829996925808,
9.205917224999999
],
[
1.7716795959970537,
1.252766656419359,
3.068639075
],
[
3.5433591919941083,
2.5055333128387196,
6.13727815
],
[
0,
0,
0
],
[
5.439956372945723,
3.846630040668896,
6.137278149999999
],
[
4.491657782469916,
1.1644365850085434,
4.49477681054995
],
[
2.5950606015183,
3.8466300406688965,
7.779779489450049
],
[
2.5950606015183,
3.8466300406688965,
4.49477681054995
],
[
1.6467620110424934,
1.164436585008544,
6.13727815
],
[
4.491657782469916,
1.1644365850085434,
7.779779489450049
]
] |
[
[
5.315038787991163,
0,
3.068639074999999
],
[
1.7716795959970533,
5.01106662567744,
3.0686390749999988
],
[
0,
0,
6.13727815
]
] |
[
56,
56,
60,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.008943
| 3.6674
| 0.004494
| 225
| 225
|
[
"Ba",
"Nd",
"O",
"Sb"
] |
mp-505331
|
mp-505331
|
CeMnSi
|
# generated using pymatgen
data_CeMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11181900
_cell_length_b 4.11181900
_cell_length_c 6.59829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnSi
_chemical_formula_sum 'Ce2 Mn2 Si2'
_cell_volume 111.55768898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.68957300 1
Ce Ce1 1 0.00000000 0.50000000 0.31042700 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.50000000 0.00000000 0.18488200 1
Si Si5 1 0.00000000 0.50000000 0.81511800 1
|
# generated using pymatgen
data_CeMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11181900
_cell_length_b 4.11181900
_cell_length_c 6.59829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnSi
_chemical_formula_sum 'Ce2 Mn2 Si2'
_cell_volume 111.55768898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.68957300 1.0
Ce Ce1 1 0.00000000 0.50000000 0.31042700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.50000000 0.00000000 0.18488200 1.0
Si Si5 1 0.00000000 0.50000000 0.81511800 1.0
|
[
[
2.0559095,
0,
4.550004009316
],
[
-1.2588814942558176e-16,
2.0559095,
2.048287990684
],
[
0,
0,
0
],
[
2.0559095,
2.0559095,
2.517762988511635e-16
],
[
2.0559095,
0,
1.219905421544
],
[
-1.2588814942558176e-16,
2.0559095,
5.378386578456
]
] |
[
[
4.111819,
0,
2.517762988511635e-16
],
[
-2.517762988511635e-16,
4.111819,
2.517762988511635e-16
],
[
0,
0,
6.598292
]
] |
[
58,
58,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.483792
| 0
| 0
| 129
| 129
|
[
"Ce",
"Mn",
"Si"
] |
mp-13630
|
mp-13630
|
Rb3NaBe2F8
|
# generated using pymatgen
data_Rb3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84364746
_cell_length_b 5.84364746
_cell_length_c 7.59933600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NaBe2F8
_chemical_formula_sum 'Rb3 Na1 Be2 F8'
_cell_volume 224.73686643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.18089300 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Rb Rb2 1 0.66666700 0.33333300 0.81910700 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Be Be4 1 0.33333300 0.66666700 0.74165200 1
Be Be5 1 0.66666700 0.33333300 0.25834800 1
F F6 1 0.37367400 0.18683700 0.18260300 1
F F7 1 0.62632600 0.81316300 0.81739700 1
F F8 1 0.81316300 0.18683700 0.18260300 1
F F9 1 0.81316300 0.62632600 0.18260300 1
F F10 1 0.33333300 0.66666700 0.54023700 1
F F11 1 0.66666700 0.33333300 0.45976300 1
F F12 1 0.18683700 0.81316300 0.81739700 1
F F13 1 0.18683700 0.37367400 0.81739700 1
|
# generated using pymatgen
data_Rb3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84364746
_cell_length_b 5.84364746
_cell_length_c 7.59933600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NaBe2F8
_chemical_formula_sum 'Rb3 Na1 Be2 F8'
_cell_volume 224.73685237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.18089300 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.66666667 0.33333333 0.81910700 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Be Be4 1 0.33333333 0.66666667 0.74165200 1.0
Be Be5 1 0.66666667 0.33333333 0.25834800 1.0
F F6 1 0.37367400 0.18683700 0.18260300 1.0
F F7 1 0.62632600 0.81316300 0.81739700 1.0
F F8 1 0.81316300 0.18683700 0.18260300 1.0
F F9 1 0.81316300 0.62632600 0.18260300 1.0
F F10 1 0.33333333 0.66666667 0.54023700 1.0
F F11 1 0.66666667 0.33333333 0.45976300 1.0
F F12 1 0.18683700 0.81316300 0.81739700 1.0
F F13 1 0.18683700 0.37367400 0.81739700 1.0
|
[
[
2.921823998071531,
1.6869156654497428,
6.224669312952002
],
[
0,
0,
3.799668
],
[
-3.642881550541104e-16,
3.3738313308994865,
1.3746666870479998
],
[
0,
0,
0
],
[
2.921823998071531,
1.6869156654497428,
1.9632732569280014
],
[
-3.642881550541104e-16,
3.3738313308994865,
5.636062743072
],
[
1.284109507088458,
4.115212209792328,
6.211674448392001
],
[
1.6377144909830725,
0.9455347865569005,
1.3876615516079995
],
[
-3.9975641332196537e-16,
1.8910695731138036,
6.211674448392001
],
[
-1.2841095070884598,
4.115212209792329,
6.211674448392001
],
[
2.921823998071531,
1.6869156654497428,
3.4938935173680017
],
[
-3.642881550541104e-16,
3.3738313308994865,
4.105442482632
],
[
2.921823998071532,
3.1696774232354263,
1.3876615516080013
],
[
4.205933505159991,
0.9455347865569009,
1.387661551608001
]
] |
[
[
5.843647996143062,
0,
1.6553707513155594e-15
],
[
-2.9218239980715315,
5.060746996349229,
3.57820207861728e-16
],
[
0,
0,
7.599336
]
] |
[
37,
37,
37,
11,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.302199
| 6.6257
| 0
| 164
| 164
|
[
"Be",
"F",
"Na",
"Rb"
] |
mp-31181
|
mp-31181
|
Er3Al2
|
# generated using pymatgen
data_Er3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15944400
_cell_length_b 8.15944400
_cell_length_c 7.53665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Al2
_chemical_formula_sum 'Er12 Al8'
_cell_volume 501.76424392
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.25000000 1
Er Er1 1 0.50000000 0.00000000 0.75000000 1
Er Er2 1 0.00000000 0.50000000 0.25000000 1
Er Er3 1 0.00000000 0.50000000 0.75000000 1
Er Er4 1 0.15091400 0.15091400 0.00000000 1
Er Er5 1 0.65091400 0.34908600 0.50000000 1
Er Er6 1 0.34908600 0.65091400 0.50000000 1
Er Er7 1 0.84908600 0.84908600 0.00000000 1
Er Er8 1 0.29864000 0.70136000 0.00000000 1
Er Er9 1 0.20136000 0.20136000 0.50000000 1
Er Er10 1 0.79864000 0.79864000 0.50000000 1
Er Er11 1 0.70136000 0.29864000 0.00000000 1
Al Al12 1 0.38066500 0.38066500 0.19697700 1
Al Al13 1 0.88066500 0.11933500 0.69697700 1
Al Al14 1 0.11933500 0.88066500 0.69697700 1
Al Al15 1 0.61933500 0.61933500 0.19697700 1
Al Al16 1 0.11933500 0.88066500 0.30302300 1
Al Al17 1 0.88066500 0.11933500 0.30302300 1
Al Al18 1 0.38066500 0.38066500 0.80302300 1
Al Al19 1 0.61933500 0.61933500 0.80302300 1
|
# generated using pymatgen
data_Er3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15944400
_cell_length_b 8.15944400
_cell_length_c 7.53665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Al2
_chemical_formula_sum 'Er12 Al8'
_cell_volume 501.76424392
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.25000000 1.0
Er Er1 1 0.00000000 0.50000000 0.75000000 1.0
Er Er2 1 0.50000000 0.00000000 0.25000000 1.0
Er Er3 1 0.50000000 0.00000000 0.75000000 1.0
Er Er4 1 0.15091400 0.15091400 0.00000000 1.0
Er Er5 1 0.34908600 0.65091400 0.50000000 1.0
Er Er6 1 0.65091400 0.34908600 0.50000000 1.0
Er Er7 1 0.84908600 0.84908600 0.00000000 1.0
Er Er8 1 0.70136000 0.29864000 0.00000000 1.0
Er Er9 1 0.20136000 0.20136000 0.50000000 1.0
Er Er10 1 0.79864000 0.79864000 0.50000000 1.0
Er Er11 1 0.29864000 0.70136000 0.00000000 1.0
Al Al12 1 0.38066500 0.38066500 0.19697700 1.0
Al Al13 1 0.11933500 0.88066500 0.69697700 1.0
Al Al14 1 0.88066500 0.11933500 0.69697700 1.0
Al Al15 1 0.61933500 0.61933500 0.19697700 1.0
Al Al16 1 0.88066500 0.11933500 0.30302300 1.0
Al Al17 1 0.11933500 0.88066500 0.30302300 1.0
Al Al18 1 0.38066500 0.38066500 0.80302300 1.0
Al Al19 1 0.61933500 0.61933500 0.80302300 1.0
|
[
[
1.8841634999999999,
4.079722,
3.651826644028156e-16
],
[
5.652490500000001,
4.079722,
5.95926144337343e-16
],
[
1.8841635,
1.0364483899807061e-32,
4.079722
],
[
5.652490500000001,
1.0364483899807061e-32,
4.079722
],
[
-7.539993170053376e-17,
1.231374331816,
1.2313743318160002
],
[
3.7683269999999998,
5.3110963318160005,
2.8483476681840005
],
[
3.768327,
2.8483476681839996,
5.3110963318160005
],
[
7.536654,
6.928069668184,
6.928069668184001
],
[
-1.4920706894686645e-16,
2.4367363561600004,
5.722707643840001
],
[
3.768327,
1.64298564384,
1.6429856438400003
],
[
3.7683269999999998,
6.516458356159999,
6.51645835616
],
[
7.536654,
5.722707643840001,
2.4367363561600013
],
[
1.4845474949580002,
3.10601475026,
3.1060147502600004
],
[
5.252874494958,
7.185736750260001,
0.9737072497400007
],
[
5.252874494958,
0.9737072497399999,
7.185736750260001
],
[
1.484547494958,
5.053429249739999,
5.05342924974
],
[
2.2837795050420002,
0.9737072497399999,
7.185736750260001
],
[
2.283779505042,
7.185736750260001,
0.9737072497400006
],
[
6.052106505042,
3.10601475026,
3.1060147502600004
],
[
6.052106505042,
5.053429249739999,
5.05342924974
]
] |
[
[
7.536654,
0,
4.614869598690548e-16
],
[
-4.996218488711038e-16,
8.159444,
4.996218488711038e-16
],
[
0,
0,
8.159444
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.326449
| 0
| 0.014206
| 136
| 136
|
[
"Al",
"Er"
] |
mp-752921
|
mp-752921
|
LiMn4O8
|
# generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86298827
_cell_length_b 5.86298827
_cell_length_c 5.83028126
_cell_angle_alpha 62.42887796
_cell_angle_beta 62.42887796
_cell_angle_gamma 59.90654011
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn4O8
_chemical_formula_sum 'Li1 Mn4 O8'
_cell_volume 146.58476204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.69914600 0.25372400 0.77624400 1
O O6 1 0.27368700 0.27368700 0.19990600 1
O O7 1 0.23756600 0.23756600 0.79997000 1
O O8 1 0.25372400 0.69914600 0.77624400 1
O O9 1 0.72631300 0.72631300 0.80009400 1
O O10 1 0.30085400 0.74627600 0.22375600 1
O O11 1 0.74627600 0.30085400 0.22375600 1
O O12 1 0.76243400 0.76243400 0.20003000 1
|
# generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15977199
_cell_length_b 5.85470400
_cell_length_c 5.83028126
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.28974050
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn4O8
_chemical_formula_sum 'Li2 Mn8 O16'
_cell_volume 293.16952374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.02356500 0.27728900 0.77624400 1.0
O O11 1 0.22631300 0.50000000 0.19990600 1.0
O O12 1 0.26243400 0.50000000 0.79997000 1.0
O O13 1 0.02356500 0.72271100 0.77624400 1.0
O O14 1 0.27368700 0.00000000 0.80009400 1.0
O O15 1 0.47643500 0.22271100 0.22375600 1.0
O O16 1 0.47643500 0.77728900 0.22375600 1.0
O O17 1 0.23756600 0.00000000 0.20003000 1.0
O O18 1 0.52356500 0.77728900 0.77624400 1.0
O O19 1 0.72631300 0.00000000 0.19990600 1.0
O O20 1 0.76243400 0.00000000 0.79997000 1.0
O O21 1 0.52356500 0.22271100 0.77624400 1.0
O O22 1 0.77368700 0.50000000 0.80009400 1.0
O O23 1 0.97643500 0.72271100 0.22375600 1.0
O O24 1 0.97643500 0.27728900 0.22375600 1.0
O O25 1 0.73756600 0.50000000 0.20003000 1.0
|
[
[
0,
0,
0
],
[
1.8209160836351337,
2.4188137885819865,
-2.81087870317142
],
[
4.405004525492511,
2.4188137885819865,
-1.2286554147162883
],
[
1.0952759783366609e-16,
0,
2.931494135
],
[
4.405004525492511,
2.4188137885819865,
-4.160149549716288
],
[
0.7691402999573167,
1.2274222193883522,
4.241160754126483
],
[
3.7172866091893306,
1.3239957787112766,
0.25011418499893745
],
[
0.6711828131426114,
1.1492558329965366,
1.551447383698213
],
[
0.08927278366918019,
3.382207970063884,
2.939096164697859
],
[
-0.07545444191906321,
3.5136317984526975,
-0.008883321341778471
],
[
2.8726918673129496,
3.6102053577756212,
-3.999929890469322
],
[
3.552559383601086,
1.45541960710009,
-2.697865301040698
],
[
2.970649354127657,
3.6883717441674366,
-1.3102165200410543
]
] |
[
[
5.168176883714755,
0,
-2.698541693089737
],
[
-1.5263447164444874,
4.837627577163974,
-2.9232157132531036
],
[
0,
0,
5.86298827
]
] |
[
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.914261
| 0.5198
| 0.036202
| 12
| 12
|
[
"Li",
"Mn",
"O"
] |
mp-753413
|
mp-753413
|
Ba2B2O5
|
# generated using pymatgen
data_Ba2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22529100
_cell_length_b 6.76494913
_cell_length_c 11.07208789
_cell_angle_alpha 106.33148495
_cell_angle_beta 90.80447411
_cell_angle_gamma 90.11711642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2B2O5
_chemical_formula_sum 'Ba4 B4 O10'
_cell_volume 303.67755122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24377200 0.77628900 0.60577000 1
Ba Ba1 1 0.21316100 0.32269100 0.08214000 1
Ba Ba2 1 0.78683900 0.67730900 0.91786000 1
Ba Ba3 1 0.75622800 0.22371100 0.39423000 1
B B4 1 0.33720100 0.35213500 0.67483300 1
B B5 1 0.33788200 0.86431300 0.19631200 1
B B6 1 0.66211800 0.13568700 0.80368800 1
B B7 1 0.66279900 0.64786500 0.32516700 1
O O8 1 0.25592600 0.32834900 0.55107600 1
O O9 1 0.23404400 0.06379800 0.22240400 1
O O10 1 0.28726600 0.53215200 0.76734600 1
O O11 1 0.29876500 0.71880000 0.08286700 1
O O12 1 0.49261400 0.17885600 0.69983500 1
O O13 1 0.50738600 0.82114400 0.30016500 1
O O14 1 0.70123500 0.28120000 0.91713300 1
O O15 1 0.71273400 0.46784800 0.23265400 1
O O16 1 0.76595600 0.93620200 0.77759600 1
O O17 1 0.74407400 0.67165100 0.44892400 1
|
# generated using pymatgen
data_Ba2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22529100
_cell_length_b 6.76494913
_cell_length_c 11.07208789
_cell_angle_alpha 106.33148495
_cell_angle_beta 90.80447411
_cell_angle_gamma 90.11711642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2B2O5
_chemical_formula_sum 'Ba4 B4 O10'
_cell_volume 303.67755101
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24377200 0.77628900 0.60577000 1.0
Ba Ba1 1 0.21316100 0.32269100 0.08214000 1.0
Ba Ba2 1 0.78683900 0.67730900 0.91786000 1.0
Ba Ba3 1 0.75622800 0.22371100 0.39423000 1.0
B B4 1 0.33720100 0.35213500 0.67483300 1.0
B B5 1 0.33788200 0.86431300 0.19631200 1.0
B B6 1 0.66211800 0.13568700 0.80368800 1.0
B B7 1 0.66279900 0.64786500 0.32516700 1.0
O O8 1 0.25592600 0.32834900 0.55107600 1.0
O O9 1 0.23404400 0.06379800 0.22240400 1.0
O O10 1 0.28726600 0.53215200 0.76734600 1.0
O O11 1 0.29876500 0.71880000 0.08286700 1.0
O O12 1 0.49261400 0.17885600 0.69983500 1.0
O O13 1 0.50738600 0.82114400 0.30016500 1.0
O O14 1 0.70123500 0.28120000 0.91713300 1.0
O O15 1 0.71273400 0.46784800 0.23265400 1.0
O O16 1 0.76595600 0.93620200 0.77759600 1.0
O O17 1 0.74407400 0.67165100 0.44892400 1.0
|
[
[
0.998435140640256,
5.039561874704516,
5.21597068290939
],
[
0.8874964946804406,
2.0948657792526686,
0.28297230523486044
],
[
3.2968377458546843,
4.396997270081427,
8.827527650050698
],
[
3.1858990998948693,
1.4523011746295797,
3.8945292723761678
],
[
1.4103562617696286,
2.2860121948772614,
6.78195246708887
],
[
1.392469564133196,
5.6110016277591,
0.5093878562789897
],
[
2.7918646764019295,
0.8808614215749954,
8.601112099006567
],
[
2.7739779787654966,
4.205850854456834,
2.328547488196687
],
[
1.0679438764767706,
2.1315967403858007,
5.461772904881974
],
[
0.9862201427202019,
0.4141678788214166,
2.3272315425056056
],
[
1.1920892140561465,
3.4546579054292375,
7.4667870742390665
],
[
1.2331042847892981,
4.666351159861348,
-0.4675604654474105
],
[
2.0739814633008082,
1.161108657551699,
7.379179418613374
],
[
2.110352777234317,
5.3307543917823965,
1.7313205366721833
],
[
2.951229955745827,
1.8255118894727476,
9.578060420732967
],
[
2.992245026478979,
3.037205143904858,
1.6437128810464905
],
[
3.1981140978149236,
6.077695170512679,
6.783268412779951
],
[
3.1163903640583546,
4.360266308948295,
3.648727050403583
]
] |
[
[
4.224874515950694,
0,
-0.05932418690038086
],
[
-0.04054027541556902,
6.491863049334095,
-1.9022637478140625
],
[
0,
0,
11.07208789
]
] |
[
56,
56,
56,
56,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.13607
| 4.0678
| 0.005498
| 2
| 2
|
[
"B",
"Ba",
"O"
] |
mp-560311
|
mp-560311
|
Na3FeF6
|
# generated using pymatgen
data_Na3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81611500
_cell_length_b 5.57056600
_cell_length_c 9.77963778
_cell_angle_alpha 55.67611529
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3FeF6
_chemical_formula_sum 'Na6 Fe2 F12'
_cell_volume 261.67561275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94187900 0.27235300 0.24433800 1
Na Na1 1 0.44187900 0.72764700 0.25566200 1
Na Na2 1 0.05812100 0.72764700 0.75566200 1
Na Na3 1 0.55812100 0.27235300 0.74433800 1
Na Na4 1 0.50000000 0.50000000 0.00000000 1
Na Na5 1 0.00000000 0.50000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.28000500 0.24001000 0.92662500 1
F F9 1 0.78000500 0.75999000 0.57337500 1
F F10 1 0.17705500 0.65881200 0.05309300 1
F F11 1 0.67705500 0.34118800 0.44690700 1
F F12 1 0.94088200 0.10594100 0.77407500 1
F F13 1 0.44088200 0.89405900 0.72592500 1
F F14 1 0.71999500 0.75999000 0.07337500 1
F F15 1 0.21999500 0.24001000 0.42662500 1
F F16 1 0.55911800 0.10594100 0.27407500 1
F F17 1 0.05911800 0.89405900 0.22592500 1
F F18 1 0.32294500 0.65881200 0.55309300 1
F F19 1 0.82294500 0.34118800 0.94690700 1
|
# generated using pymatgen
data_Na3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57056600
_cell_length_b 5.81611500
_cell_length_c 9.77963778
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.32388471
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3FeF6
_chemical_formula_sum 'Na6 Fe2 F12'
_cell_volume 261.67561282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72764700 0.05812100 0.24433800 1.0
Na Na1 1 0.27235300 0.55812100 0.25566200 1.0
Na Na2 1 0.27235300 0.94187900 0.75566200 1.0
Na Na3 1 0.72764700 0.44187900 0.74433800 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.75999000 0.71999500 0.92662500 1.0
F F9 1 0.24001000 0.21999500 0.57337500 1.0
F F10 1 0.34118800 0.82294500 0.05309300 1.0
F F11 1 0.65881200 0.32294500 0.44690700 1.0
F F12 1 0.89405900 0.05911800 0.77407500 1.0
F F13 1 0.10594100 0.55911800 0.72592500 1.0
F F14 1 0.24001000 0.28000500 0.07337500 1.0
F F15 1 0.75999000 0.78000500 0.42662500 1.0
F F16 1 0.89405900 0.44088200 0.27407500 1.0
F F17 1 0.10594100 0.94088200 0.22592500 1.0
F F18 1 0.34118800 0.67705500 0.55309300 1.0
F F19 1 0.65881200 0.17705500 0.94690700 1.0
|
[
[
2.878191842362164,
5.478076580085,
6.1233584840099935
],
[
5.4774554662676485,
2.5700190800850002,
6.04995651806549
],
[
2.6922396967243762,
0.338038419915,
1.9921848507069966
],
[
0.09297607281889333,
3.2460959199149997,
2.0655868166514995
],
[
2.785215769543271,
2.9080575,
8.096191146817796
],
[
-3.5613433091114543e-16,
5.816115,
4.038419479459302
],
[
0,
0,
0
],
[
2.7852157695432704,
2.9080575,
4.0577716673584945
],
[
0.928228859515685,
1.628541280575,
0.5990875622718171
],
[
1.8569869100275842,
4.536598780575,
3.4586841050866783
],
[
3.965618064833404,
1.0297722413249997,
7.675569186725487
],
[
4.390029243796408,
3.937829741325,
4.497745815349996
],
[
4.9020688813007816,
5.47227791343,
1.8588203117662776
],
[
3.453578427329031,
2.5642204134299997,
2.237655731390603
],
[
4.642202679570856,
4.187573719425,
7.516455772445172
],
[
3.7134446290589564,
1.279516219425,
4.65685922963031
],
[
2.1168531117575116,
3.25189458657,
5.877887603326386
],
[
0.6683626577857601,
0.3438370865699999,
6.2567230229507125
],
[
1.1804022952901323,
1.8782852586749998,
3.6177975193669947
],
[
1.604813474253137,
4.7863427586750005,
0.4399741479915009
]
] |
[
[
5.570431539086542,
0,
0.0387043757983847
],
[
-3.5613433091114543e-16,
5.816115,
3.5613433091114543e-16
],
[
0,
0,
8.076838958918604
]
] |
[
11,
11,
11,
11,
11,
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.899419
| 3.1439
| 0
| 14
| 14
|
[
"F",
"Fe",
"Na"
] |
mp-1186751
|
mp-1186751
|
PrHoTl2
|
# generated using pymatgen
data_PrHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46210714
_cell_length_b 5.46210714
_cell_length_c 5.46210714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHoTl2
_chemical_formula_sum 'Pr1 Ho1 Tl2'
_cell_volume 115.23002249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72458600
_cell_length_b 7.72458600
_cell_length_c 7.72458600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHoTl2
_chemical_formula_sum 'Pr4 Ho4 Tl8'
_cell_volume 460.92008935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.153549027621578,
2.229895902235459,
5.4621071400000005
],
[
1.5767745138107883,
1.1149479511177292,
2.7310535699999994
],
[
4.730323541432366,
3.3448438533531895,
8.19316071
]
] |
[
[
4.730323541432366,
0,
2.7310535700000007
],
[
1.5767745138107885,
4.45979180447092,
2.7310535700000003
],
[
0,
0,
5.46210714
]
] |
[
59,
67,
81,
81
] |
[
1,
1,
1
] | -0.357605
| 0
| 0
| 225
| 225
|
[
"Ho",
"Pr",
"Tl"
] |
mp-1219570
|
mp-1219570
|
RbSbWO6
|
# generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38701733
_cell_length_b 7.38701733
_cell_length_c 7.38701733
_cell_angle_alpha 120.74654391
_cell_angle_beta 119.73566413
_cell_angle_gamma 89.58514609
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbWO6
_chemical_formula_sum 'Rb2 Sb2 W2 O12'
_cell_volume 283.95649374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67718900 0.39211800 0.78507000 1
Rb Rb1 1 0.39295200 0.60788200 0.28507000 1
Sb Sb2 1 0.00113300 0.50000000 0.50113300 1
Sb Sb3 1 0.00113300 0.00000000 0.00113300 1
W W4 1 0.50170100 0.99942800 0.00227400 1
W W5 1 0.00284600 0.00057200 0.50227400 1
O O6 1 0.07253800 0.32438900 0.24814900 1
O O7 1 0.69157300 0.94095300 0.25061900 1
O O8 1 0.06455000 0.93235400 0.25262300 1
O O9 1 0.68106400 0.31184600 0.24671800 1
O O10 1 0.68106400 0.93434600 0.86921900 1
O O11 1 0.06455000 0.31192700 0.63219500 1
O O12 1 0.92376000 0.67561100 0.74814900 1
O O13 1 0.30966600 0.05904700 0.75061900 1
O O14 1 0.93487200 0.06565400 0.74671800 1
O O15 1 0.32026800 0.68807300 0.75262300 1
O O16 1 0.32026800 0.06764600 0.13219500 1
O O17 1 0.93487200 0.68815400 0.36921900 1
|
# generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30350600
_cell_length_b 7.41651200
_cell_length_c 10.48457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbWO6
_chemical_formula_sum 'Rb4 Sb4 W4 O24'
_cell_volume 567.91298739
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.96493000 0.35788150 1.0
Rb Rb1 1 0.75000000 0.96493000 0.64211850 1.0
Rb Rb2 1 0.75000000 0.46493000 0.85788150 1.0
Rb Rb3 1 0.25000000 0.46493000 0.14211850 1.0
Sb Sb4 1 0.00000000 0.49886750 0.50000000 1.0
Sb Sb5 1 0.50000000 0.49886750 0.50000000 1.0
Sb Sb6 1 0.50000000 0.99886750 0.00000000 1.0
Sb Sb7 1 0.00000000 0.99886750 0.00000000 1.0
W W8 1 0.75000000 0.24772700 0.25057250 1.0
W W9 1 0.25000000 0.24772700 0.74942750 1.0
W W10 1 0.25000000 0.74772700 0.75057250 1.0
W W11 1 0.75000000 0.74772700 0.24942750 1.0
O O12 1 0.75000000 0.00185150 0.92561100 1.0
O O13 1 0.75000000 0.99938100 0.30904650 1.0
O O14 1 0.43978600 0.30759100 0.62785950 1.0
O O15 1 0.06124950 0.69203250 0.62690400 1.0
O O16 1 0.43875050 0.69203250 0.62690400 1.0
O O17 1 0.06021400 0.30759100 0.62785950 1.0
O O18 1 0.25000000 0.00185150 0.07438900 1.0
O O19 1 0.25000000 0.99938100 0.69095350 1.0
O O20 1 0.56124950 0.69203250 0.37309600 1.0
O O21 1 0.93978600 0.30759100 0.37214050 1.0
O O22 1 0.56021400 0.30759100 0.37214050 1.0
O O23 1 0.93875050 0.69203250 0.37309600 1.0
O O24 1 0.25000000 0.50185150 0.42561100 1.0
O O25 1 0.25000000 0.49938100 0.80904650 1.0
O O26 1 0.93978600 0.80759100 0.12785950 1.0
O O27 1 0.56124950 0.19203250 0.12690400 1.0
O O28 1 0.93875050 0.19203250 0.12690400 1.0
O O29 1 0.56021400 0.80759100 0.12785950 1.0
O O30 1 0.75000000 0.50185150 0.57438900 1.0
O O31 1 0.75000000 0.49938100 0.19095350 1.0
O O32 1 0.06124950 0.19203250 0.87309600 1.0
O O33 1 0.43978600 0.80759100 0.87214050 1.0
O O34 1 0.06021400 0.80759100 0.87214050 1.0
O O35 1 0.43875050 0.19203250 0.87309600 1.0
|
[
[
6.495770110809933,
2.379243540629058,
7.04533728146588
],
[
2.118712513368797,
4.100234061135993,
7.354965189640679
],
[
3.1767378257200476,
0.006860081973199615,
9.188033795029146
],
[
0.002398891355216857,
0.006860081973199585,
7.382799100616907
],
[
3.1767269537703626,
0.017231944656421323,
5.49453686027918
],
[
4.2402197961948955,
3.037702423758321,
11.011507369618732
],
[
7.189649465451031,
5.593176808087245,
13.21222429086588
],
[
3.4551281139945313,
1.8749639402584481,
5.005008836868164
],
[
5.832765831567448,
1.9391629245142603,
11.015074180885122
],
[
4.736919447486782,
5.660457682655817,
7.349507740430333
],
[
7.133541111545937,
5.6604637374501445,
8.712459988197297
],
[
3.4229833582864164,
1.9391568697199328,
9.644637430075125
],
[
1.2684817655203313,
0.43920267093729143,
1.4630003170500199
],
[
5.013468886038433,
4.187326222744558,
9.651820067145561
],
[
2.636540205394703,
4.123702443949869,
3.6558138469042203
],
[
3.7404664200035653,
0.39083697384821986,
7.307165262570874
],
[
1.330683946722534,
0.39083091905389267,
5.936728511760877
],
[
5.033161869453858,
4.123708498744196,
5.018766094671183
]
] |
[
[
6.348677868729664,
0,
3.6104693888244785
],
[
2.117291575654772,
6.054794327625405,
3.6639551126531127
],
[
0,
0,
7.387017330109285
]
] |
[
37,
37,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.163122
| 2.7737
| 0.001081
| 46
| 46
|
[
"O",
"Rb",
"Sb",
"W"
] |
mp-10454
|
mp-10454
|
SmTiGe
|
# generated using pymatgen
data_SmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42802437
_cell_length_b 8.42802437
_cell_length_c 8.42802437
_cell_angle_alpha 151.81943330
_cell_angle_beta 151.81943330
_cell_angle_gamma 40.27704863
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiGe
_chemical_formula_sum 'Sm2 Ti2 Ge2'
_cell_volume 133.24809201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.67388800 0.67388800 0.00000000 1
Sm Sm1 1 0.32611200 0.32611200 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.11850100 0.11850100 0.00000000 1
Ge Ge5 1 0.88149900 0.88149900 0.00000000 1
|
# generated using pymatgen
data_SmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10361400
_cell_length_b 4.10361400
_cell_length_c 15.82552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiGe
_chemical_formula_sum 'Sm4 Ti4 Ge4'
_cell_volume 266.49618418
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.82611200 1.0
Sm Sm1 1 0.00000000 0.00000000 0.67388800 1.0
Sm Sm2 1 0.00000000 0.00000000 0.32611200 1.0
Sm Sm3 1 0.50000000 0.50000000 0.17388800 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.88149900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.61850100 1.0
Ge Ge10 1 0.50000000 0.50000000 0.38149900 1.0
Ge Ge11 1 0.00000000 0.00000000 0.11850100 1.0
|
[
[
2.5131923317626366,
2.6768467907307416,
1.584599984177444
],
[
1.216199394700272,
1.2953960607976156,
4.8453703781481705
],
[
1.73931679615507,
3.9722428515283568,
6.929483864294623
],
[
-0.12537906707638433,
1.986121425764178,
7.928510868131816
],
[
0.44193664897758106,
0.47071475014896175,
1.7606872337753174
],
[
3.2874550774853275,
3.501528101379394,
4.669283128550295
]
] |
[
[
3.9801498606156773,
0,
-0.9990270039380186
],
[
-0.2507581341527687,
3.9722428515283568,
-0.9990270037363669
],
[
0,
0,
8.42802437
]
] |
[
62,
62,
22,
22,
32,
32
] |
[
1,
1,
1
] | -0.62001
| 0
| 0.032053
| 139
| 139
|
[
"Ge",
"Sm",
"Ti"
] |
mp-646007
|
mp-646007
|
Cs2Tb6Te7N2
|
# generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32612614
_cell_length_b 12.32612614
_cell_length_c 11.53593221
_cell_angle_alpha 76.49964391
_cell_angle_beta 76.49964391
_cell_angle_gamma 19.72816088
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Tb6Te7N2
_chemical_formula_sum 'Cs2 Tb6 Te7 N2'
_cell_volume 574.78622575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06797800 0.06797800 0.30049900 1
Cs Cs1 1 0.93599700 0.93599700 0.69600200 1
Tb Tb2 1 0.16530600 0.16530600 0.61110300 1
Tb Tb3 1 0.83568500 0.83568500 0.38895300 1
Tb Tb4 1 0.59192600 0.59192600 0.86405500 1
Tb Tb5 1 0.40946200 0.40946200 0.13802200 1
Tb Tb6 1 0.78567000 0.78567000 0.12998800 1
Tb Tb7 1 0.21622400 0.21622400 0.86843900 1
Te Te8 1 0.66490400 0.66490400 0.05676500 1
Te Te9 1 0.33643900 0.33643900 0.94247500 1
Te Te10 1 0.00120600 0.00120600 0.00307100 1
Te Te11 1 0.76062900 0.76062900 0.66105600 1
Te Te12 1 0.57615900 0.57615900 0.59686500 1
Te Te13 1 0.42485600 0.42485600 0.40421500 1
Te Te14 1 0.24183100 0.24183100 0.33875800 1
N N15 1 0.13827100 0.13827100 0.80517800 1
N N16 1 0.86318200 0.86318200 0.19458200 1
|
# generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.28781600
_cell_length_b 4.22321400
_cell_length_c 11.53593221
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.70685144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Tb6Te7N2
_chemical_formula_sum 'Cs4 Tb12 Te14 N4'
_cell_volume 1149.57245080
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93202200 0.00000000 0.30049900 1.0
Cs Cs1 1 0.56400300 0.50000000 0.69600200 1.0
Cs Cs2 1 0.43202200 0.50000000 0.30049900 1.0
Cs Cs3 1 0.06400300 0.00000000 0.69600200 1.0
Tb Tb4 1 0.83469400 0.00000000 0.61110300 1.0
Tb Tb5 1 0.66431500 0.50000000 0.38895300 1.0
Tb Tb6 1 0.90807400 0.50000000 0.86405500 1.0
Tb Tb7 1 0.59053800 0.00000000 0.13802200 1.0
Tb Tb8 1 0.71433000 0.50000000 0.12998800 1.0
Tb Tb9 1 0.78377600 0.00000000 0.86843900 1.0
Tb Tb10 1 0.33469400 0.50000000 0.61110300 1.0
Tb Tb11 1 0.16431500 0.00000000 0.38895300 1.0
Tb Tb12 1 0.40807400 0.00000000 0.86405500 1.0
Tb Tb13 1 0.09053800 0.50000000 0.13802200 1.0
Tb Tb14 1 0.21433000 0.00000000 0.12998800 1.0
Tb Tb15 1 0.28377600 0.50000000 0.86843900 1.0
Te Te16 1 0.83509600 0.50000000 0.05676500 1.0
Te Te17 1 0.66356100 0.00000000 0.94247500 1.0
Te Te18 1 0.99879400 0.00000000 0.00307100 1.0
Te Te19 1 0.73937100 0.50000000 0.66105600 1.0
Te Te20 1 0.92384100 0.50000000 0.59686500 1.0
Te Te21 1 0.57514400 0.00000000 0.40421500 1.0
Te Te22 1 0.75816900 0.00000000 0.33875800 1.0
Te Te23 1 0.33509600 0.00000000 0.05676500 1.0
Te Te24 1 0.16356100 0.50000000 0.94247500 1.0
Te Te25 1 0.49879400 0.50000000 0.00307100 1.0
Te Te26 1 0.23937100 0.00000000 0.66105600 1.0
Te Te27 1 0.42384100 0.00000000 0.59686500 1.0
Te Te28 1 0.07514400 0.50000000 0.40421500 1.0
Te Te29 1 0.25816900 0.50000000 0.33875800 1.0
N N30 1 0.86172900 0.00000000 0.80517800 1.0
N N31 1 0.63681800 0.50000000 0.19458200 1.0
N N32 1 0.36172900 0.50000000 0.80517800 1.0
N N33 1 0.13681800 0.00000000 0.19458200 1.0
|
[
[
3.7372231568910506,
3.3678118904014496,
9.166743603373165
],
[
-0.05961994770570329,
7.80037142001534,
-0.3428759044753893
],
[
3.1868135379903295,
6.8488745375525255,
6.001323250371289
],
[
0.5015407157951441,
4.359151072740058,
2.884373991878648
],
[
1.2932889000165273,
9.683808275437936,
7.43773885093047
],
[
2.39246713339282,
1.546867486204576,
1.4330159568529321
],
[
0.8309098506794745,
1.456827250704673,
4.778584644112069
],
[
2.8544500420392294,
9.73294150825242,
4.089891948026562
],
[
1.3676795597361855,
0.6361879472432127,
7.865561512932887
],
[
2.319592213729845,
10.562692426284631,
1.0139103562181369
],
[
4.154325892940273,
0.03441791924573077,
11.565512528632677
],
[
0.686412493925998,
7.408717689646955,
3.9475765034187082
],
[
1.484011164238902,
6.689303604885411,
8.534587663539977
],
[
2.2037637140423025,
4.530198380955084,
0.34777757478004007
],
[
2.995942894572833,
3.796595730330597,
4.903621105065418
],
[
3.2084192104708715,
9.02395030362716,
6.125578047274711
],
[
0.47815137239447286,
2.180757916858607,
2.749861256087983
]
] |
[
[
4.160781877824468,
0,
-0.7234850706417483
],
[
-0.46827806562639535,
11.20739799600481,
-2.6930796063458815
],
[
0,
0,
12.32612614
]
] |
[
55,
55,
65,
65,
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
7,
7
] |
[
1,
1,
1
] | -1.686815
| 0.7558
| 0
| 8
| 8
|
[
"Cs",
"N",
"Tb",
"Te"
] |
mp-574159
|
mp-574159
|
CeAs2Pd3
|
# generated using pymatgen
data_CeAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65265041
_cell_length_b 8.65265041
_cell_length_c 10.09712486
_cell_angle_alpha 72.70370087
_cell_angle_beta 72.70370087
_cell_angle_gamma 27.72759837
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAs2Pd3
_chemical_formula_sum 'Ce3 As6 Pd9'
_cell_volume 334.82401779
_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
Ce Ce0 1 0.15569100 0.15569100 0.29789900 1
Ce Ce1 1 0.84430900 0.84430900 0.70210100 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.80112800 0.80112800 0.12914100 1
As As4 1 0.63661700 0.63661700 0.54364700 1
As As5 1 0.36338300 0.36338300 0.45635300 1
As As6 1 0.19887200 0.19887200 0.87085900 1
As As7 1 0.53761000 0.53761000 0.21268300 1
As As8 1 0.46239000 0.46239000 0.78731700 1
Pd Pd9 1 0.04254300 0.04254300 0.66565100 1
Pd Pd10 1 0.32181800 0.32181800 0.96693900 1
Pd Pd11 1 0.67818200 0.67818200 0.03306100 1
Pd Pd12 1 0.78026700 0.78026700 0.39178400 1
Pd Pd13 1 0.37446400 0.37446400 0.20381400 1
Pd Pd14 1 0.95745700 0.95745700 0.33434900 1
Pd Pd15 1 0.21973300 0.21973300 0.60821600 1
Pd Pd16 1 0.50000000 0.50000000 0.50000000 1
Pd Pd17 1 0.62553600 0.62553600 0.79618600 1
|
# generated using pymatgen
data_CeAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.80116400
_cell_length_b 4.14660400
_cell_length_c 10.09712486
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.83244394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAs2Pd3
_chemical_formula_sum 'Ce6 As12 Pd18'
_cell_volume 669.64803538
_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
Ce Ce0 1 0.34430900 0.50000000 0.29789900 1.0
Ce Ce1 1 0.15569100 0.00000000 0.70210100 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.84430900 0.00000000 0.29789900 1.0
Ce Ce4 1 0.65569100 0.50000000 0.70210100 1.0
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.19887200 0.00000000 0.12914100 1.0
As As7 1 0.36338300 0.00000000 0.54364700 1.0
As As8 1 0.13661700 0.50000000 0.45635300 1.0
As As9 1 0.30112800 0.50000000 0.87085900 1.0
As As10 1 0.46239000 0.00000000 0.21268300 1.0
As As11 1 0.03761000 0.50000000 0.78731700 1.0
As As12 1 0.69887200 0.50000000 0.12914100 1.0
As As13 1 0.86338300 0.50000000 0.54364700 1.0
As As14 1 0.63661700 0.00000000 0.45635300 1.0
As As15 1 0.80112800 0.00000000 0.87085900 1.0
As As16 1 0.96239000 0.50000000 0.21268300 1.0
As As17 1 0.53761000 0.00000000 0.78731700 1.0
Pd Pd18 1 0.45745700 0.50000000 0.66565100 1.0
Pd Pd19 1 0.17818200 0.50000000 0.96693900 1.0
Pd Pd20 1 0.32181800 0.00000000 0.03306100 1.0
Pd Pd21 1 0.21973300 0.00000000 0.39178400 1.0
Pd Pd22 1 0.12553600 0.50000000 0.20381400 1.0
Pd Pd23 1 0.04254300 0.00000000 0.33434900 1.0
Pd Pd24 1 0.28026700 0.50000000 0.60821600 1.0
Pd Pd25 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd26 1 0.37446400 0.00000000 0.79618600 1.0
Pd Pd27 1 0.95745700 0.00000000 0.66565100 1.0
Pd Pd28 1 0.67818200 0.00000000 0.96693900 1.0
Pd Pd29 1 0.82181800 0.50000000 0.03306100 1.0
Pd Pd30 1 0.71973300 0.50000000 0.39178400 1.0
Pd Pd31 1 0.62553600 0.00000000 0.20381400 1.0
Pd Pd32 1 0.54254300 0.50000000 0.33434900 1.0
Pd Pd33 1 0.78026700 0.00000000 0.60821600 1.0
Pd Pd34 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd35 1 0.87446400 0.50000000 0.79618600 1.0
|
[
[
2.0733020000236855,
5.506868234310062,
1.2364210843246077
],
[
6.479733790676865e-16,
2.490117372092999,
6.288156566127379
],
[
0,
0,
0
],
[
6.11200019754214e-16,
3.1807530430331803,
0.2807375842307959
],
[
7.333005093522827e-16,
5.811937241223125,
3.6196317934700484
],
[
2.073302000023686,
2.185048365179932,
3.9049458569819384
],
[
2.073302000023686,
4.81623256336988,
7.243840066221192
],
[
3.8360871939939855e-16,
7.395452349089421,
-0.23155340184642983
],
[
2.0733020000236855,
0.6015332573136376,
7.756131052298418
],
[
2.073302000023686,
7.316554089096647,
4.367501802507451
],
[
2.0733020000236855,
2.8498377786402185,
8.846540601220171
],
[
2.6679113400744035e-16,
5.147147827762839,
-1.321962950768185
],
[
7.001253486030554e-16,
3.5144032765035256,
2.8253449341590136
],
[
2.0733020000236864,
2.007819170170828,
1.4120408332204017
],
[
2.757366115714013e-17,
0.6804315173064106,
3.1570758479445367
],
[
2.073302000023686,
4.482582329899532,
4.699232716292975
],
[
2.0733020000236855,
0,
5.048562429999999
],
[
3.5624240601260415e-16,
5.98916643623223,
6.112536817231586
]
] |
[
[
4.146604000047371,
0,
2.539062657994812e-16
],
[
-2.073302000023685,
7.996985606403058,
-2.572547209548011
],
[
0,
0,
10.09712486
]
] |
[
58,
58,
58,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.80562
| 0
| 0
| 12
| 12
|
[
"As",
"Ce",
"Pd"
] |
mp-1224022
|
mp-1224022
|
HoAlFe
|
# generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30285588
_cell_length_b 5.37508103
_cell_length_c 8.68733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.44262989
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlFe
_chemical_formula_sum 'Ho4 Al4 Fe4'
_cell_volume 213.48020232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66804900 0.33388600 0.55437100 1
Ho Ho1 1 0.33699600 0.66855800 0.42602400 1
Ho Ho2 1 0.33699600 0.66855800 0.07397600 1
Ho Ho3 1 0.66804900 0.33388600 0.94562900 1
Al Al4 1 0.99013400 0.99538400 0.48453100 1
Al Al5 1 0.99013400 0.99538400 0.01546900 1
Al Al6 1 0.17402100 0.33996600 0.75000000 1
Al Al7 1 0.17388500 0.83409000 0.75000000 1
Fe Fe8 1 0.66588200 0.83300900 0.75000000 1
Fe Fe9 1 0.82410600 0.64296900 0.25000000 1
Fe Fe10 1 0.82404100 0.18050700 0.25000000 1
Fe Fe11 1 0.34770800 0.17380500 0.25000000 1
|
# generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37508103
_cell_length_b 9.14357584
_cell_length_c 8.68733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlFe
_chemical_formula_sum 'Ho8 Al8 Fe8'
_cell_volume 426.96040925
_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
Ho Ho0 1 0.50000000 0.83388600 0.30437100 1.0
Ho Ho1 1 0.50000000 0.16835950 0.17602400 1.0
Ho Ho2 1 0.50000000 0.16835950 0.82397600 1.0
Ho Ho3 1 0.50000000 0.83388600 0.69562900 1.0
Ho Ho4 1 0.00000000 0.33388600 0.30437100 1.0
Ho Ho5 1 0.00000000 0.66835950 0.17602400 1.0
Ho Ho6 1 0.00000000 0.66835950 0.82397600 1.0
Ho Ho7 1 0.00000000 0.33388600 0.69562900 1.0
Al Al8 1 0.50000000 0.49492850 0.23453100 1.0
Al Al9 1 0.50000000 0.49492850 0.76546900 1.0
Al Al10 1 0.74690600 0.08687200 0.50000000 1.0
Al Al11 1 0.25309400 0.08687200 0.50000000 1.0
Al Al12 1 0.00000000 0.99492850 0.23453100 1.0
Al Al13 1 0.00000000 0.99492850 0.76546900 1.0
Al Al14 1 0.24690600 0.58687200 0.50000000 1.0
Al Al15 1 0.75309400 0.58687200 0.50000000 1.0
Fe Fe16 1 0.50000000 0.33280250 0.50000000 1.0
Fe Fe17 1 0.26894550 0.91191450 0.00000000 1.0
Fe Fe18 1 0.73105450 0.91191450 0.00000000 1.0
Fe Fe19 1 0.50000000 0.67371550 0.00000000 1.0
Fe Fe20 1 0.00000000 0.83280250 0.50000000 1.0
Fe Fe21 1 0.76894550 0.41191450 0.00000000 1.0
Fe Fe22 1 0.23105450 0.41191450 0.00000000 1.0
Fe Fe23 1 0.00000000 0.17371550 0.00000000 1.0
|
[
[
2.66960049800421,
1.5472463655308757,
3.8713279630860002
],
[
0.03372376043252475,
3.098135098945721,
4.986321219984
],
[
0.03372376043252475,
3.098135098945721,
8.044679780015999
],
[
2.66960049800421,
1.5472463655308757,
0.4723390369139985
],
[
-2.539688090679943,
4.612665030302514,
4.478051369645999
],
[
-2.539688090679943,
4.612665030302514,
8.552949630354
],
[
0.0030623031295887193,
1.575421424989576,
2.1718334999999995
],
[
1.3494912315588228,
3.8652196289321745,
2.1718334999999995
],
[
-1.2624419710697932,
3.860210214577757,
2.171833499999998
],
[
2.6838158895549906,
2.9795542442600813,
6.5155005
],
[
1.4246817948212325,
0.8364795160709996,
6.5155005
],
[
3.9323546763287083,
0.8054220738847805,
6.5155005
]
] |
[
[
5.30285588,
0,
3.2470627398908607e-16
],
[
-2.5794347548784624,
4.634055832023132,
-8.528806560300525e-16
],
[
0,
0,
8.687334
]
] |
[
67,
67,
67,
67,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.307521
| 0
| 0.001632
| 38
| 38
|
[
"Al",
"Fe",
"Ho"
] |
mp-1214698
|
mp-1214698
|
Ba2CaBiO6
|
# generated using pymatgen
data_Ba2CaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20385367
_cell_length_b 6.20385367
_cell_length_c 6.20385367
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaBiO6
_chemical_formula_sum 'Ba2 Ca1 Bi1 O6'
_cell_volume 168.83778231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75893100 0.24106900 0.24106900 1
O O5 1 0.24106900 0.75893100 0.75893100 1
O O6 1 0.24106900 0.75893100 0.24106900 1
O O7 1 0.75893100 0.24106900 0.75893100 1
O O8 1 0.24106900 0.24106900 0.75893100 1
O O9 1 0.75893100 0.75893100 0.24106900 1
|
# generated using pymatgen
data_Ba2CaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77357400
_cell_length_b 8.77357400
_cell_length_c 8.77357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaBiO6
_chemical_formula_sum 'Ba8 Ca4 Bi4 O24'
_cell_volume 675.35112902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24106900 0.00000000 1.0
O O17 1 0.00000000 0.75893100 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74106900 1.0
O O19 1 0.00000000 0.50000000 0.25893100 1.0
O O20 1 0.74106900 0.50000000 0.00000000 1.0
O O21 1 0.75893100 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74106900 0.50000000 1.0
O O23 1 0.00000000 0.25893100 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24106900 1.0
O O25 1 0.00000000 0.00000000 0.75893100 1.0
O O26 1 0.74106900 0.00000000 0.50000000 1.0
O O27 1 0.75893100 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24106900 0.50000000 1.0
O O29 1 0.50000000 0.75893100 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24106900 1.0
O O31 1 0.50000000 0.50000000 0.75893100 1.0
O O32 1 0.24106900 0.50000000 0.50000000 1.0
O O33 1 0.25893100 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74106900 0.00000000 1.0
O O35 1 0.50000000 0.25893100 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74106900 1.0
O O37 1 0.50000000 0.00000000 0.25893100 1.0
O O38 1 0.24106900 0.00000000 0.00000000 1.0
O O39 1 0.25893100 0.50000000 0.00000000 1.0
|
[
[
5.372694879581322,
3.7990689825981936,
9.305780505
],
[
1.790898293193774,
1.2663563275327319,
3.101926835000001
],
[
3.581796586387549,
2.5327126550654624,
6.20385367
],
[
0,
0,
0
],
[
2.654358414477633,
3.844308296042973,
4.59748363537323
],
[
4.509234758297463,
1.2211170140879528,
7.81022370462677
],
[
2.654358414477634,
3.8443082960429735,
7.81022370462677
],
[
4.509234758297462,
1.2211170140879524,
4.59748363537323
],
[
1.7269202425677206,
1.2211170140879517,
6.20385367
],
[
5.436672930207377,
3.844308296042973,
6.203853670000001
]
] |
[
[
5.3726948795813225,
0,
3.1019268349999995
],
[
1.7908982931937727,
5.065425310130925,
3.1019268350000004
],
[
0,
0,
6.203853669999999
]
] |
[
56,
56,
20,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.442519
| 0
| 0.027547
| 225
| 225
|
[
"Ba",
"Bi",
"Ca",
"O"
] |
mp-1220894
|
mp-1220894
|
NaSr2NdTi4O12
|
# generated using pymatgen
data_NaSr2NdTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51865000
_cell_length_b 5.51865000
_cell_length_c 7.87539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2NdTi4O12
_chemical_formula_sum 'Na1 Sr2 Nd1 Ti4 O12'
_cell_volume 239.84913618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
Ti Ti4 1 0.50000000 0.00000000 0.75380600 1
Ti Ti5 1 0.00000000 0.50000000 0.24619400 1
Ti Ti6 1 0.50000000 0.00000000 0.24619400 1
Ti Ti7 1 0.00000000 0.50000000 0.75380600 1
O O8 1 0.27877200 0.72122800 0.24890000 1
O O9 1 0.79049500 0.20950500 0.76074900 1
O O10 1 0.20950500 0.79049500 0.76074900 1
O O11 1 0.72122800 0.27877200 0.24890000 1
O O12 1 0.20950500 0.20950500 0.23925100 1
O O13 1 0.72122800 0.72122800 0.75110000 1
O O14 1 0.79049500 0.79049500 0.23925100 1
O O15 1 0.27877200 0.27877200 0.75110000 1
O O16 1 0.00000000 0.50000000 0.00000000 1
O O17 1 0.50000000 0.00000000 0.50000000 1
O O18 1 0.50000000 0.00000000 0.00000000 1
O O19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaSr2NdTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51865000
_cell_length_b 5.51865000
_cell_length_c 7.87539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2NdTi4O12
_chemical_formula_sum 'Na1 Sr2 Nd1 Ti4 O12'
_cell_volume 239.84913618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.75380600 1.0
Ti Ti5 1 0.00000000 0.50000000 0.24619400 1.0
Ti Ti6 1 0.50000000 0.00000000 0.24619400 1.0
Ti Ti7 1 0.00000000 0.50000000 0.75380600 1.0
O O8 1 0.27877200 0.72122800 0.24890000 1.0
O O9 1 0.79049500 0.20950500 0.76074900 1.0
O O10 1 0.20950500 0.79049500 0.76074900 1.0
O O11 1 0.72122800 0.27877200 0.24890000 1.0
O O12 1 0.20950500 0.20950500 0.23925100 1.0
O O13 1 0.72122800 0.72122800 0.75110000 1.0
O O14 1 0.79049500 0.79049500 0.23925100 1.0
O O15 1 0.27877200 0.27877200 0.75110000 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.759325,
2.759325,
3.3791985290572704e-16
],
[
0,
0,
3.9376985
],
[
2.759325,
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3.9376985000000007
],
[
0,
0,
0
],
[
2.759325,
0,
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],
[
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2.759325,
1.9388754890180002
],
[
2.759325,
0,
1.9388754890180002
],
[
-1.6895992645286352e-16,
2.759325,
5.936521510982001
],
[
1.5384450978,
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],
[
4.36246523175,
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],
[
1.1561847682499997,
4.36246523175,
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],
[
3.9802049022,
1.5384450978000002,
1.9601863133000006
],
[
1.15618476825,
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],
[
3.9802049021999997,
3.9802049022,
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],
[
4.36246523175,
4.36246523175,
1.8841966076470005
],
[
1.5384450978000002,
1.5384450978000002,
5.9152106867
],
[
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2.759325,
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],
[
2.759325,
0,
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],
[
2.759325,
0,
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],
[
-1.6895992645286352e-16,
2.759325,
3.9376985
]
] |
[
[
5.51865,
0,
3.3791985290572704e-16
],
[
-3.3791985290572704e-16,
5.51865,
3.3791985290572704e-16
],
[
0,
0,
7.875397
]
] |
[
11,
38,
38,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.470299
| 1.9236
| 0.019985
| 111
| 111
|
[
"Na",
"Nd",
"O",
"Sr",
"Ti"
] |
mp-1821
|
mp-1821
|
WSe2
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 15.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998037
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W2 Se4'
_cell_volume 144.45658945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.66666700 0.33333300 0.75000000 1
W W1 1 0.33333300 0.66666700 0.25000000 1
Se Se2 1 0.33333300 0.66666700 0.86156900 1
Se Se3 1 0.66666700 0.33333300 0.36156900 1
Se Se4 1 0.33333300 0.66666700 0.63843100 1
Se Se5 1 0.66666700 0.33333300 0.13843100 1
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 15.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W2 Se4'
_cell_volume 144.45656064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.66666667 0.33333333 0.75000000 1.0
W W1 1 0.33333333 0.66666667 0.25000000 1.0
Se Se2 1 0.33333333 0.66666667 0.86156900 1.0
Se Se3 1 0.66666667 0.33333333 0.36156900 1.0
Se Se4 1 0.33333333 0.66666667 0.63843100 1.0
Se Se5 1 0.66666667 0.33333333 0.13843100 1.0
|
[
[
9.891828107859833e-17,
1.9208839985557837,
3.7672377500000005
],
[
1.6635349985828842,
0.9604419992778916,
11.30171325
],
[
1.6635349985828842,
0.9604419992778916,
2.0860099558810004
],
[
9.891828107859833e-17,
1.9208839985557837,
9.620485455881001
],
[
1.6635349985828842,
0.9604419992778916,
5.448465544119001
],
[
9.891828107859833e-17,
1.9208839985557837,
12.982941044119
]
] |
[
[
3.3270699971657676,
0,
9.424822242070105e-16
],
[
-1.6635349985828838,
2.881325997833675,
2.0372422068194268e-16
],
[
0,
0,
15.068951
]
] |
[
74,
74,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.872213
| 1.5109
| 0
| 194
| 194
|
[
"W",
"Se"
] |
mp-762304
|
mp-762304
|
BiOF
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87230600
_cell_length_b 5.83032800
_cell_length_c 6.07976209
_cell_angle_alpha 83.67196789
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 206.88741106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54544400 0.75761100 0.69182400 1
Bi Bi1 1 0.95455600 0.75761100 0.19182400 1
Bi Bi2 1 0.04544400 0.24238900 0.80817600 1
Bi Bi3 1 0.45455600 0.24238900 0.30817600 1
O O4 1 0.83005000 0.92443100 0.86875500 1
O O5 1 0.66995000 0.92443100 0.36875500 1
O O6 1 0.33005000 0.07556900 0.63124500 1
O O7 1 0.16995000 0.07556900 0.13124500 1
F F8 1 0.24640900 0.55819800 0.98078700 1
F F9 1 0.25359100 0.55819800 0.48078700 1
F F10 1 0.74640900 0.44180200 0.51921300 1
F F11 1 0.75359100 0.44180200 0.01921300 1
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032800
_cell_length_b 5.87230600
_cell_length_c 6.07976209
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.32803211
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 206.88741119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75761100 0.45455600 0.30817600 1.0
Bi Bi1 1 0.75761100 0.04544400 0.80817600 1.0
Bi Bi2 1 0.24238900 0.95455600 0.19182400 1.0
Bi Bi3 1 0.24238900 0.54544400 0.69182400 1.0
O O4 1 0.92443100 0.16995000 0.13124500 1.0
O O5 1 0.92443100 0.33005000 0.63124500 1.0
O O6 1 0.07556900 0.66995000 0.36875500 1.0
O O7 1 0.07556900 0.83005000 0.86875500 1.0
F F8 1 0.55819800 0.75359100 0.01921300 1.0
F F9 1 0.55819800 0.74640900 0.51921300 1.0
F F10 1 0.44180200 0.25359100 0.48078700 1.0
F F11 1 0.44180200 0.24640900 0.98078700 1.0
|
[
[
4.390207767245198,
3.2030140738640003,
1.3867790940855538
],
[
4.390207767245198,
5.605444926136,
4.426660139085554
],
[
1.4045969112048218,
0.266861073864,
1.0104797242542125
],
[
1.4045969112048216,
2.6692919261360006,
4.050360769254213
],
[
5.35689708370423,
4.8743075953,
0.20387846788830327
],
[
5.35689708370423,
3.934151404700001,
3.2437595128883037
],
[
0.43790759474578944,
1.9381545953000003,
2.1933803504514633
],
[
0.4379075947457895,
0.9979984046999999,
5.233261395451462
],
[
3.2346483819014438,
1.4469890491539998,
-0.24189997264211893
],
[
3.2346483819014438,
1.4891639508460004,
2.79798107235788
],
[
2.560156296548575,
4.383142049154,
2.6391587909818854
],
[
2.560156296548575,
4.425316950846,
5.679039835981885
]
] |
[
[
5.79480467845002,
0,
-0.6426222266602339
],
[
-3.5957503732568987e-16,
5.872306,
3.5957503732568987e-16
],
[
0,
0,
6.07976209
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.208492
| 3.2017
| 0.007463
| 14
| 14
|
[
"Bi",
"F",
"O"
] |
mp-12763
|
mp-12763
|
TbB6
|
# generated using pymatgen
data_TbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09975000
_cell_length_b 4.09975000
_cell_length_c 4.09975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB6
_chemical_formula_sum 'Tb1 B6'
_cell_volume 68.90839327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.80100700 0.50000000 0.50000000 1
B B2 1 0.19899300 0.50000000 0.50000000 1
B B3 1 0.50000000 0.50000000 0.80100700 1
B B4 1 0.50000000 0.50000000 0.19899300 1
B B5 1 0.50000000 0.19899300 0.50000000 1
B B6 1 0.50000000 0.80100700 0.50000000 1
|
# generated using pymatgen
data_TbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09975000
_cell_length_b 4.09975000
_cell_length_c 4.09975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB6
_chemical_formula_sum 'Tb1 B6'
_cell_volume 68.90839327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.80100700 0.50000000 0.50000000 1.0
B B2 1 0.19899300 0.50000000 0.50000000 1.0
B B3 1 0.50000000 0.50000000 0.80100700 1.0
B B4 1 0.50000000 0.50000000 0.19899300 1.0
B B5 1 0.50000000 0.19899300 0.50000000 1.0
B B6 1 0.50000000 0.80100700 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.28392844825,
2.049875,
2.0498750000000006
],
[
0.8158215517499999,
2.049875,
2.049875
],
[
2.049875,
2.049875,
3.2839284482500006
],
[
2.049875,
2.049875,
0.8158215517500003
],
[
2.049875,
0.81582155175,
2.049875
],
[
2.049875,
3.28392844825,
2.0498750000000006
]
] |
[
[
4.09975,
0,
2.510372857402181e-16
],
[
-2.510372857402181e-16,
4.09975,
2.510372857402181e-16
],
[
0,
0,
4.09975
]
] |
[
65,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.416076
| 0
| 0.020185
| 221
| 221
|
[
"Tb",
"B"
] |
mp-1079940
|
mp-1079940
|
Sr3CaO4
|
# generated using pymatgen
data_Sr3CaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12864500
_cell_length_b 5.12864500
_cell_length_c 5.12864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaO4
_chemical_formula_sum 'Sr3 Ca1 O4'
_cell_volume 134.89874706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr3CaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12864500
_cell_length_b 5.12864500
_cell_length_c 5.12864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaO4
_chemical_formula_sum 'Sr3 Ca1 O4'
_cell_volume 134.89874706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
2.5643225
],
[
-1.5701946708032692e-16,
2.5643225,
1.5701946708032692e-16
],
[
2.5643225,
0,
1.5701946708032692e-16
],
[
2.5643225,
2.5643225,
2.5643225000000003
],
[
0,
0,
0
],
[
2.5643225,
2.5643225,
3.1403893416065384e-16
],
[
2.5643225,
0,
2.5643225
],
[
-1.5701946708032692e-16,
2.5643225,
2.5643225
]
] |
[
[
5.128645,
0,
3.1403893416065384e-16
],
[
-3.1403893416065384e-16,
5.128645,
3.1403893416065384e-16
],
[
0,
0,
5.128645
]
] |
[
38,
38,
38,
20,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.100519
| 3.2945
| 0.033803
| 221
| 221
|
[
"Ca",
"O",
"Sr"
] |
mp-25317
|
mp-25317
|
Li3(CuO2)2
|
# generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27822432
_cell_length_b 5.27822432
_cell_length_c 4.70274100
_cell_angle_alpha 82.93614008
_cell_angle_beta 82.93614008
_cell_angle_gamma 127.36323888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO2)2
_chemical_formula_sum 'Li3 Cu2 O4'
_cell_volume 100.04673004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46295000 0.53705000 0.50000000 1
Li Li1 1 0.96550600 0.03449400 0.00000000 1
Li Li2 1 0.04139400 0.95860600 0.50000000 1
Cu Cu3 1 0.74484000 0.25516000 0.50000000 1
Cu Cu4 1 0.25135400 0.74864600 0.00000000 1
O O5 1 0.64484700 0.87957200 0.73473700 1
O O6 1 0.35063700 0.12495700 0.73087400 1
O O7 1 0.87504300 0.64936300 0.26912600 1
O O8 1 0.12042800 0.35515300 0.26526300 1
|
# generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68029400
_cell_length_b 9.46221200
_cell_length_c 4.70274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.10344934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO2)2
_chemical_formula_sum 'Li6 Cu4 O8'
_cell_volume 200.09346012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03705000 0.50000000 1.0
Li Li1 1 0.00000000 0.03449400 0.00000000 1.0
Li Li2 1 0.50000000 0.45860600 0.50000000 1.0
Li Li3 1 0.00000000 0.53705000 0.50000000 1.0
Li Li4 1 0.50000000 0.53449400 0.00000000 1.0
Li Li5 1 0.00000000 0.95860600 0.50000000 1.0
Cu Cu6 1 0.00000000 0.25516000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.24864600 0.00000000 1.0
Cu Cu8 1 0.50000000 0.75516000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.74864600 0.00000000 1.0
O O10 1 0.23779050 0.11736250 0.73473700 1.0
O O11 1 0.26220300 0.38716000 0.73087400 1.0
O O12 1 0.73779700 0.38716000 0.26912600 1.0
O O13 1 0.76220950 0.11736250 0.26526300 1.0
O O14 1 0.73779050 0.61736250 0.73473700 1.0
O O15 1 0.76220300 0.88716000 0.73087400 1.0
O O16 1 0.23779700 0.88716000 0.26912600 1.0
O O17 1 0.26220950 0.61736250 0.26526300 1.0
|
[
[
2.83760842459748,
2.259108499897493,
6.290674176387134
],
[
1.3139089572164793,
4.518216999794986,
5.563988978973566
],
[
4.606101016705336,
2.259108499897493,
2.7152894189464973
],
[
1.6550362947042183,
2.259108499897493,
3.4032715011388186
],
[
3.140685709872895,
1.696269447644741e-17,
4.206882990077088
],
[
4.548995972395813,
3.3197012037783686,
6.289363031891794
],
[
1.3787527601213063,
3.302247331508161,
1.8731621536657916
],
[
3.0388406434054778,
1.2159696682868253,
2.6942914370880438
],
[
1.800067584252781,
1.1985157960166175,
4.929660560556677
]
] |
[
[
4.195154598933134,
0,
2.0750493539249906
],
[
1.1692012944808798,
4.518216999794986,
0.5783220459474363
],
[
0,
0,
5.2782243200000005
]
] |
[
3,
3,
3,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.565032
| 0
| 0.030003
| 5
| 5
|
[
"Li",
"Cu",
"O"
] |
mp-1223925
|
mp-1223925
|
HoFeRu
|
# generated using pymatgen
data_HoFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15190992
_cell_length_b 5.15190992
_cell_length_c 5.15190992
_cell_angle_alpha 120.81652466
_cell_angle_beta 117.47814659
_cell_angle_gamma 91.50700478
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFeRu
_chemical_formula_sum 'Ho2 Fe2 Ru2'
_cell_volume 97.80074489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37235800 0.12235800 0.25000000 1
Ho Ho1 1 0.62764200 0.87764200 0.75000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HoFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08819600
_cell_length_b 5.34702600
_cell_length_c 7.18945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFeRu
_chemical_formula_sum 'Ho4 Fe4 Ru4'
_cell_volume 195.60149016
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.75000000 0.62235800 1.0
Ho Ho1 1 0.50000000 0.25000000 0.37764200 1.0
Ho Ho2 1 0.00000000 0.25000000 0.12235800 1.0
Ho Ho3 1 0.00000000 0.75000000 0.87764200 1.0
Fe Fe4 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru10 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0.742508580127762,
0.5476474192542004,
3.844419469325093
],
[
5.2577715759966965,
3.7428480231096004,
6.197269573131874
],
[
0.7878785753865878,
2.1452477211819003,
6.340481971336624
],
[
3.0001400780622287,
2.1452477211819,
7.596799481240954
],
[
3.0001400780622287,
2.1452477211819008,
5.020844521228484
],
[
3.7880186534488165,
4.2904954423638,
8.785371532552638
]
] |
[
[
4.424523005351283,
0,
2.5126350198086596
],
[
1.5757571507731751,
4.290495442363801,
2.377144102623368
],
[
0,
0,
5.15190992002494
]
] |
[
67,
67,
26,
26,
44,
44
] |
[
1,
1,
1
] | -0.237677
| 0
| 0.000712
| 74
| 74
|
[
"Fe",
"Ho",
"Ru"
] |
mp-30337
|
mp-30337
|
Al5W
|
# generated using pymatgen
data_Al5W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91537421
_cell_length_b 4.91537421
_cell_length_c 8.87532900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5W
_chemical_formula_sum 'Al10 W2'
_cell_volume 185.70699120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Al Al1 1 0.00000000 0.00000000 0.25000000 1
Al Al2 1 0.33333300 0.66666700 0.75000000 1
Al Al3 1 0.66666700 0.33333300 0.25000000 1
Al Al4 1 0.33751900 0.33751900 0.00000000 1
Al Al5 1 0.00000000 0.33751900 0.50000000 1
Al Al6 1 0.33751900 0.00000000 0.50000000 1
Al Al7 1 0.66248100 0.00000000 0.00000000 1
Al Al8 1 0.00000000 0.66248100 0.00000000 1
Al Al9 1 0.66248100 0.66248100 0.50000000 1
W W10 1 0.33333300 0.66666700 0.25000000 1
W W11 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Al5W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91537421
_cell_length_b 4.91537421
_cell_length_c 8.87532900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5W
_chemical_formula_sum 'Al10 W2'
_cell_volume 185.70699630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Al Al1 1 0.00000000 0.00000000 0.25000000 1.0
Al Al2 1 0.33333333 0.66666667 0.75000000 1.0
Al Al3 1 0.66666667 0.33333333 0.25000000 1.0
Al Al4 1 0.33751900 0.33751900 0.00000000 1.0
Al Al5 1 0.00000000 0.33751900 0.50000000 1.0
Al Al6 1 0.33751900 0.00000000 0.50000000 1.0
Al Al7 1 0.66248100 0.00000000 0.00000000 1.0
Al Al8 1 0.00000000 0.66248100 0.00000000 1.0
Al Al9 1 0.66248100 0.66248100 0.50000000 1.0
W W10 1 0.33333333 0.66666667 0.25000000 1.0
W W11 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
2.21883225
],
[
0,
0,
6.6564967500000005
],
[
2.4576869980139677,
1.418946332245093,
2.218832250000001
],
[
-9.960689308929142e-16,
2.837892664490186,
6.656496750000001
],
[
0.7986548822486137,
4.256838996735278,
1.2234264439777888e-15
],
[
-0.8295160578826769,
1.4367640413390945,
4.4376645
],
[
1.6281709401312905,
2.8200749553961835,
4.437664500000001
],
[
0.8295160578826758,
1.436764041339094,
5.715519721507041e-16
],
[
-1.6281709401312925,
2.820074955396184,
1.9939344170948514e-16
],
[
-0.7986548822486164,
4.256838996735278,
4.437664500000001
],
[
2.4576869980139677,
1.418946332245093,
6.656496750000001
],
[
-9.960689308929142e-16,
2.837892664490186,
2.2188322500000006
]
] |
[
[
4.915373996027936,
0,
1.392412128549183e-15
],
[
-2.4576869980139695,
4.256838996735278,
3.009798646443975e-16
],
[
0,
0,
8.875329
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74
] |
[
1,
1,
1
] | -0.160767
| 0
| 0
| 182
| 182
|
[
"Al",
"W"
] |
mp-20874
|
mp-20874
|
EuB6
|
# generated using pymatgen
data_EuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17049800
_cell_length_b 4.17049800
_cell_length_c 4.17049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuB6
_chemical_formula_sum 'Eu1 B6'
_cell_volume 72.53769512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.20140000 0.50000000 0.50000000 1
B B2 1 0.50000000 0.50000000 0.79860000 1
B B3 1 0.50000000 0.20140000 0.50000000 1
B B4 1 0.50000000 0.50000000 0.20140000 1
B B5 1 0.50000000 0.79860000 0.50000000 1
B B6 1 0.79860000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_EuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17049800
_cell_length_b 4.17049800
_cell_length_c 4.17049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuB6
_chemical_formula_sum 'Eu1 B6'
_cell_volume 72.53769512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.20140000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.79860000 1.0
B B3 1 0.50000000 0.20140000 0.50000000 1.0
B B4 1 0.50000000 0.50000000 0.20140000 1.0
B B5 1 0.50000000 0.79860000 0.50000000 1.0
B B6 1 0.79860000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.8399382971999999,
2.085249,
2.085249
],
[
2.085249,
2.085249,
3.3305597028000005
],
[
2.085249,
0.8399382972,
2.085249
],
[
2.085249,
2.085249,
0.8399382972000002
],
[
2.085249,
3.3305597028,
2.0852490000000006
],
[
3.3305597028,
2.085249,
2.0852490000000006
]
] |
[
[
4.170498,
0,
2.553693513275219e-16
],
[
-2.553693513275219e-16,
4.170498,
2.553693513275219e-16
],
[
0,
0,
4.170498
]
] |
[
63,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.471338
| 0
| 0
| 221
| 221
|
[
"Eu",
"B"
] |
mp-1112890
|
mp-1112890
|
Cs2InBiI6
|
# generated using pymatgen
data_Cs2InBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98667948
_cell_length_b 8.98667948
_cell_length_c 8.98667948
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InBiI6
_chemical_formula_sum 'Cs2 In1 Bi1 I6'
_cell_volume 513.19540495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75595500 0.24404500 0.24404500 1
I I5 1 0.24404500 0.24404500 0.75595500 1
I I6 1 0.24404500 0.75595500 0.75595500 1
I I7 1 0.24404500 0.75595500 0.24404500 1
I I8 1 0.75595500 0.24404500 0.75595500 1
I I9 1 0.75595500 0.75595500 0.24404500 1
|
# generated using pymatgen
data_Cs2InBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70908400
_cell_length_b 12.70908400
_cell_length_c 12.70908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InBiI6
_chemical_formula_sum 'Cs8 In4 Bi4 I24'
_cell_volume 2052.78162044
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24404500 0.00000000 1.0
I I17 1 0.74404500 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75595500 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74404500 1.0
I I20 1 0.00000000 0.50000000 0.25595500 1.0
I I21 1 0.75595500 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74404500 0.50000000 1.0
I I23 1 0.74404500 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25595500 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24404500 1.0
I I26 1 0.00000000 0.00000000 0.75595500 1.0
I I27 1 0.75595500 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24404500 0.50000000 1.0
I I29 1 0.24404500 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75595500 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24404500 1.0
I I32 1 0.50000000 0.50000000 0.75595500 1.0
I I33 1 0.25595500 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74404500 0.00000000 1.0
I I35 1 0.24404500 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25595500 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74404500 1.0
I I38 1 0.50000000 0.00000000 0.25595500 1.0
I I39 1 0.25595500 0.50000000 0.00000000 1.0
|
[
[
2.594230908449442,
1.8343982673283372,
4.493339739999997
],
[
7.782692725348326,
5.503194801985014,
13.480019219999999
],
[
5.188461816898884,
3.668796534656676,
8.98667948
],
[
0,
0,
0
],
[
3.8604490725545295,
5.546890168712775,
6.6864939336966005
],
[
2.532436328210178,
1.7907029006005752,
8.986679479999998
],
[
6.516474561243239,
1.7907029006005752,
11.2868650263034
],
[
3.8604490725545295,
5.546890168712775,
11.286865026303401
],
[
6.516474561243239,
1.7907029006005752,
6.6864939336966
],
[
7.8444873055875926,
5.546890168712774,
8.98667948
]
] |
[
[
7.782692725348328,
0,
4.493339740000001
],
[
2.59423090844944,
7.337593069313352,
4.4933397400000015
],
[
0,
0,
8.986679479999998
]
] |
[
55,
55,
49,
83,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.147506
| 0.5807
| 0.007435
| 225
| 225
|
[
"Bi",
"Cs",
"I",
"In"
] |
mp-1078635
|
mp-1078635
|
ScGeOs
|
# generated using pymatgen
data_ScGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01099631
_cell_length_b 7.01099631
_cell_length_c 3.46689500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeOs
_chemical_formula_sum 'Sc3 Ge3 Os3'
_cell_volume 147.58111412
_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
Sc Sc0 1 0.40135600 0.40135600 0.50000000 1
Sc Sc1 1 0.59864400 0.00000000 0.50000000 1
Sc Sc2 1 0.00000000 0.59864400 0.50000000 1
Ge Ge3 1 0.66666700 0.33333300 0.00000000 1
Ge Ge4 1 0.33333300 0.66666700 0.00000000 1
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1
Os Os6 1 0.74389300 0.74389300 0.00000000 1
Os Os7 1 0.25610700 0.00000000 0.00000000 1
Os Os8 1 0.00000000 0.25610700 0.00000000 1
|
# generated using pymatgen
data_ScGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01099631
_cell_length_b 7.01099631
_cell_length_c 3.46689500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeOs
_chemical_formula_sum 'Sc3 Ge3 Os3'
_cell_volume 147.58111846
_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
Sc Sc0 1 0.40135600 0.40135600 0.50000000 1.0
Sc Sc1 1 0.59864400 0.00000000 0.50000000 1.0
Sc Sc2 1 0.00000000 0.59864400 0.50000000 1.0
Ge Ge3 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.74389300 0.74389300 0.00000000 1.0
Os Os7 1 0.25610700 0.00000000 0.00000000 1.0
Os Os8 1 0.00000000 0.25610700 0.00000000 1.0
|
[
[
1.7334475000000014,
3.634787212429281,
-2.098545251625535
],
[
1.733447500000001,
2.436913518604992,
1.406952842117424
],
[
1.7334475,
6.353739860084305e-17,
4.1970908750036395
],
[
7.748641122696561e-16,
2.02390024367809,
3.5054982584985104
],
[
1.5497282245393129e-15,
4.047800487356182,
2.0699701806309318e-7
],
[
1.7334475,
0,
1.0614304661824908e-16
],
[
5.953443696031344e-16,
1.5550050591229931,
-0.8977825364625059
],
[
1.7292479672058348e-15,
4.516695671911279,
2.6077157699928644
],
[
2.3245923368089694e-15,
6.071700731034273,
-1.7099326125393033
]
] |
[
[
3.466895,
0,
2.1228609323649815e-16
],
[
2.3245923368089694e-15,
6.071700731034273,
-3.505497844504473
],
[
0,
0,
7.01099631
]
] |
[
21,
21,
21,
32,
32,
32,
76,
76,
76
] |
[
1,
1,
1
] | -0.628418
| 0
| 0
| 189
| 189
|
[
"Ge",
"Os",
"Sc"
] |
mp-13474
|
mp-13474
|
LiErGe
|
# generated using pymatgen
data_LiErGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01030146
_cell_length_b 7.01030146
_cell_length_c 4.23013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErGe
_chemical_formula_sum 'Li3 Er3 Ge3'
_cell_volume 180.03537985
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23340200 0.00000000 0.50000000 1
Li Li1 1 0.76659800 0.76659800 0.50000000 1
Li Li2 1 0.00000000 0.23340200 0.50000000 1
Er Er3 1 0.00000000 0.57542000 0.00000000 1
Er Er4 1 0.57542000 0.00000000 0.00000000 1
Er Er5 1 0.42458000 0.42458000 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiErGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01030146
_cell_length_b 7.01030146
_cell_length_c 4.23013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErGe
_chemical_formula_sum 'Li3 Er3 Ge3'
_cell_volume 180.03537051
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23340200 0.00000000 0.50000000 1.0
Li Li1 1 0.76659800 0.76659800 0.50000000 1.0
Li Li2 1 0.00000000 0.23340200 0.50000000 1.0
Er Er3 1 0.00000000 0.57542000 0.00000000 1.0
Er Er4 1 0.57542000 0.00000000 0.00000000 1.0
Er Er5 1 0.42458000 0.42458000 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.115065500000002,
4.6540927059157635,
2.6870411274842967
],
[
2.1150655000000005,
1.4170067567958058,
6.1921921439281755
],
[
2.1150655000000023,
6.07109946271157,
-1.868932885853688
],
[
4.230131,
9.392918603719666e-18,
4.033867666113201
],
[
9.868776761703316e-16,
2.577667409878078,
1.488216668850274
],
[
1.3374844609306425e-15,
3.4934320528334917,
-2.016934142184082
],
[
2.1150655000000014,
4.047399641807714,
-3.5814707242510236e-7
],
[
2.115065500000001,
2.0236998209038575,
3.505150550926464
],
[
0,
0,
0
]
] |
[
[
4.230131,
0,
2.5902081945619964e-16
],
[
2.324362137100974e-15,
6.07109946271157,
-3.505151267220608
],
[
0,
0,
7.01030146
]
] |
[
3,
3,
3,
68,
68,
68,
32,
32,
32
] |
[
1,
1,
1
] | -0.710759
| 0
| 0
| 189
| 189
|
[
"Li",
"Er",
"Ge"
] |
mp-756943
|
mp-756943
|
LiVNiO4
|
# generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83437482
_cell_length_b 5.87347503
_cell_length_c 5.87344721
_cell_angle_alpha 60.87314788
_cell_angle_beta 60.22015483
_cell_angle_gamma 60.21964832
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVNiO4
_chemical_formula_sum 'Li2 V2 Ni2 O8'
_cell_volume 143.71641782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999700 0.50000000 0.50000100 1
Li Li1 1 0.50000100 0.50000000 0.50000000 1
V V2 1 0.12664600 0.12335600 0.12335600 1
V V3 1 0.87335400 0.87664500 0.87664800 1
Ni Ni4 1 0.50000200 0.50000100 0.00000000 1
Ni Ni5 1 0.50000300 0.99999500 0.49999500 1
O O6 1 0.75193700 0.24719900 0.24719400 1
O O7 1 0.25367200 0.24719400 0.24719900 1
O O8 1 0.74632600 0.75280700 0.75280100 1
O O9 1 0.24806100 0.75280200 0.75280700 1
O O10 1 0.75205700 0.76093600 0.23494500 1
O O11 1 0.75206000 0.23494400 0.76093600 1
O O12 1 0.24794000 0.76505700 0.23906200 1
O O13 1 0.24794300 0.23906400 0.76505600 1
|
# generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83437482
_cell_length_b 5.95080561
_cell_length_c 8.27877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVNiO4
_chemical_formula_sum 'Li4 V4 Ni4 O16'
_cell_volume 287.43283542
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1.0
Li Li2 1 0.25000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
V V4 1 0.50000000 0.25000000 0.87335550 1.0
V V5 1 0.00000000 0.25000000 0.62664450 1.0
V V6 1 0.00000000 0.75000000 0.37335550 1.0
V V7 1 0.50000000 0.75000000 0.12664450 1.0
Ni Ni8 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.24913450 0.25000000 0.99719600 1.0
O O13 1 0.75086550 0.25000000 0.99719600 1.0
O O14 1 0.74913450 0.25000000 0.50280400 1.0
O O15 1 0.25086550 0.25000000 0.50280400 1.0
O O16 1 0.50000000 0.51299600 0.24794000 1.0
O O17 1 0.50000000 0.98700400 0.24794000 1.0
O O18 1 0.00000000 0.51299600 0.25206000 1.0
O O19 1 0.00000000 0.98700400 0.25206000 1.0
O O20 1 0.74913450 0.75000000 0.49719600 1.0
O O21 1 0.25086550 0.75000000 0.49719600 1.0
O O22 1 0.24913450 0.75000000 0.00280400 1.0
O O23 1 0.75086550 0.75000000 0.00280400 1.0
O O24 1 0.00000000 0.01299600 0.74794000 1.0
O O25 1 0.00000000 0.48700400 0.74794000 1.0
O O26 1 0.50000000 0.01299600 0.75206000 1.0
O O27 1 0.50000000 0.48700400 0.75206000 1.0
|
[
[
4.201352169059853,
2.416012507500734,
4.405111389600577
],
[
6.733268347779521,
2.416012507500734,
5.853994997594604
],
[
6.724844624319033,
4.235965737250947,
2.9319943008953975
],
[
1.6778158640774072,
0.5960544457255066,
5.878217003963342
],
[
4.201328574787549,
2.416007675475719,
7.341832465020228
],
[
0.000026821832191334784,
0.00002416012507516562,
2.936715201844717
],
[
2.5178685418404094,
3.6375532633181207,
1.4837099791593436
],
[
5.041005485086338,
3.637577423443196,
2.9275955503865205
],
[
3.361685386486545,
1.1944427595332585,
5.882609647341686
],
[
5.884817265869734,
1.1944669196583337,
7.326498194249672
],
[
0.8640120732190746,
1.1551632281863113,
1.426915437168135
],
[
5.020506710796521,
3.696769729876963,
5.910359147057198
],
[
3.382184160776363,
1.13525045309949,
2.8998343037166916
],
[
7.538666945586931,
3.6768617868151576,
7.3832869795741125
]
] |
[
[
5.06386274061578,
0,
2.897796349720469
],
[
3.3388213420529658,
4.832025015001468,
0.03892593332468908
],
[
0,
0,
5.873477158016282
]
] |
[
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.11104
| 2.5579
| 0.00112
| 74
| 74
|
[
"Li",
"Ni",
"O",
"V"
] |
mp-11313
|
mp-11313
|
ZrCd3
|
# generated using pymatgen
data_ZrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43207800
_cell_length_b 4.43207800
_cell_length_c 4.43207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCd3
_chemical_formula_sum 'Zr1 Cd3'
_cell_volume 87.06070602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ZrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43207800
_cell_length_b 4.43207800
_cell_length_c 4.43207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCd3
_chemical_formula_sum 'Zr1 Cd3'
_cell_volume 87.06070602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.216039,
0,
2.216039
],
[
2.216039,
2.216039,
2.713865068135701e-16
],
[
-1.3569325340678506e-16,
2.216039,
2.216039
]
] |
[
[
4.432078,
0,
2.713865068135701e-16
],
[
-2.713865068135701e-16,
4.432078,
2.713865068135701e-16
],
[
0,
0,
4.432078
]
] |
[
40,
48,
48,
48
] |
[
1,
1,
1
] | -0.103679
| 0
| 0
| 221
| 221
|
[
"Zr",
"Cd"
] |
mp-23550
|
mp-23550
|
KBrF4
|
# generated using pymatgen
data_KBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19098770
_cell_length_b 7.19098770
_cell_length_c 7.19098770
_cell_angle_alpha 128.02802072
_cell_angle_beta 128.02802072
_cell_angle_gamma 76.57964007
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBrF4
_chemical_formula_sum 'K2 Br2 F8'
_cell_volume 224.12009218
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.00000000 1
K K1 1 0.75000000 0.75000000 0.00000000 1
Br Br2 1 0.50000000 0.00000000 0.50000000 1
Br Br3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.46766300 0.96766300 0.19234700 1
F F5 1 0.22468400 0.72468400 0.19234700 1
F F6 1 0.53233700 0.03233700 0.80765300 1
F F7 1 0.03233700 0.22468400 0.50000000 1
F F8 1 0.77531600 0.27531600 0.80765300 1
F F9 1 0.27531600 0.46766300 0.50000000 1
F F10 1 0.96766300 0.77531600 0.50000000 1
F F11 1 0.72468400 0.53233700 0.50000000 1
|
# generated using pymatgen
data_KBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30148200
_cell_length_b 6.30148200
_cell_length_c 11.28821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBrF4
_chemical_formula_sum 'K4 Br4 F16'
_cell_volume 448.24018433
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.25000000 1.0
K K1 1 0.50000000 0.50000000 0.25000000 1.0
K K2 1 0.50000000 0.50000000 0.75000000 1.0
K K3 1 0.00000000 0.00000000 0.75000000 1.0
Br Br4 1 0.50000000 0.00000000 0.50000000 1.0
Br Br5 1 0.00000000 0.50000000 0.50000000 1.0
Br Br6 1 0.00000000 0.50000000 0.00000000 1.0
Br Br7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.34617350 0.84617350 0.37851050 1.0
F F9 1 0.84617350 0.34617350 0.12148950 1.0
F F10 1 0.15382650 0.65382650 0.12148950 1.0
F F11 1 0.65382650 0.84617350 0.12148950 1.0
F F12 1 0.65382650 0.15382650 0.37851050 1.0
F F13 1 0.15382650 0.34617350 0.37851050 1.0
F F14 1 0.84617350 0.65382650 0.37851050 1.0
F F15 1 0.34617350 0.15382650 0.12148950 1.0
F F16 1 0.84617350 0.34617350 0.87851050 1.0
F F17 1 0.34617350 0.84617350 0.62148950 1.0
F F18 1 0.65382650 0.15382650 0.62148950 1.0
F F19 1 0.15382650 0.34617350 0.62148950 1.0
F F20 1 0.15382650 0.65382650 0.87851050 1.0
F F21 1 0.65382650 0.84617350 0.87851050 1.0
F F22 1 0.34617350 0.15382650 0.87851050 1.0
F F23 1 0.84617350 0.65382650 0.62148950 1.0
|
[
[
1.0796535948062986,
1.3755538244137382,
2.214992413543049
],
[
3.2389607844188957,
4.126661473241215,
-0.5460104593708506
],
[
1.4864094728020982,
5.5022152976549545,
-4.14150430923344
],
[
4.991512096035692,
2.7511076488274773,
-4.141504309508261
],
[
2.27851587070229,
1.5148479068891705,
-0.30410815320925755
],
[
1.2291832674525314,
0.17792513608026772,
4.734092980189635
],
[
2.040098508522904,
3.9873673907657836,
1.9730901073814562
],
[
-0.5332466836294933,
2.9290327849077458,
3.8846621635193257
],
[
3.089431111772662,
5.324290161574686,
-3.0651110260174357
],
[
0.516085919620265,
4.265955555716649,
-1.1535389698795664
],
[
4.851861062854686,
2.573182512747208,
-2.2156802093471275
],
[
3.802528459604928,
1.2362597419383055,
2.8225209240517657
]
] |
[
[
5.6644098128461895,
0,
-2.7610028731887217
],
[
-1.3457954336209965,
5.5022152976549545,
-2.761002872639079
],
[
0,
0,
7.190987699999999
]
] |
[
19,
19,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.978121
| 3.2297
| 0
| 140
| 140
|
[
"Br",
"F",
"K"
] |
mp-1185131
|
mp-1185131
|
LaPmMg2
|
# generated using pymatgen
data_LaPmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52115056
_cell_length_b 5.52115056
_cell_length_c 5.52115056
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPmMg2
_chemical_formula_sum 'La1 Pm1 Mg2'
_cell_volume 119.00734681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaPmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80808600
_cell_length_b 7.80808600
_cell_length_c 7.80808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPmMg2
_chemical_formula_sum 'La4 Pm4 Mg8'
_cell_volume 476.02938756
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1876377620524528,
2.2540002775135988,
5.521150559999999
],
[
0,
0,
0
],
[
4.781456643078679,
3.381000416270399,
8.28172584
],
[
1.593818881026226,
1.1270001387567994,
2.7605752799999994
]
] |
[
[
4.78145664307868,
0,
2.7605752799999994
],
[
1.5938188810262253,
4.508000555027199,
2.76057528
],
[
0,
0,
5.52115056
]
] |
[
57,
61,
12,
12
] |
[
1,
1,
1
] | -0.100044
| 0
| 0.007608
| 225
| 225
|
[
"La",
"Mg",
"Pm"
] |
mp-34148
|
mp-34148
|
Li2MnCl4
|
# generated using pymatgen
data_Li2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45027730
_cell_length_b 7.45027730
_cell_length_c 7.45027730
_cell_angle_alpha 119.44026890
_cell_angle_beta 119.28685868
_cell_angle_gamma 91.10597092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCl4
_chemical_formula_sum 'Li4 Mn2 Cl8'
_cell_volume 295.16959811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11920700 0.36920700 0.75000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.88079300 0.63079300 0.25000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.25481400 0.77009300 0.01527900 1
Cl Cl7 1 0.25481400 0.23953500 0.48472100 1
Cl Cl8 1 0.25180600 0.23950700 0.01229900 1
Cl Cl9 1 0.72720900 0.23950700 0.48770100 1
Cl Cl10 1 0.27279100 0.76049300 0.51229900 1
Cl Cl11 1 0.74819400 0.76049300 0.98770100 1
Cl Cl12 1 0.74518600 0.76046500 0.51527900 1
Cl Cl13 1 0.74518600 0.22990700 0.98472100 1
|
# generated using pymatgen
data_Li2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51322000
_cell_length_b 7.53044000
_cell_length_c 10.43410399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCl4
_chemical_formula_sum 'Li8 Mn4 Cl16'
_cell_volume 590.33919514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.86920700 1.0
Li Li1 1 0.25000000 0.75000000 0.75000000 1.0
Li Li2 1 0.25000000 0.25000000 0.25000000 1.0
Li Li3 1 0.00000000 0.25000000 0.63079300 1.0
Li Li4 1 0.00000000 0.75000000 0.36920700 1.0
Li Li5 1 0.75000000 0.25000000 0.25000000 1.0
Li Li6 1 0.75000000 0.75000000 0.75000000 1.0
Li Li7 1 0.50000000 0.75000000 0.13079300 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl12 1 0.26527900 0.75000000 0.50481400 1.0
Cl Cl13 1 0.23472100 0.25000000 0.00481400 1.0
Cl Cl14 1 0.00000000 0.01229900 0.23950700 1.0
Cl Cl15 1 0.50000000 0.98770100 0.73950700 1.0
Cl Cl16 1 0.00000000 0.51229900 0.76049300 1.0
Cl Cl17 1 0.50000000 0.48770100 0.26049300 1.0
Cl Cl18 1 0.26527900 0.25000000 0.49518600 1.0
Cl Cl19 1 0.23472100 0.75000000 0.99518600 1.0
Cl Cl20 1 0.76527900 0.25000000 0.00481400 1.0
Cl Cl21 1 0.73472100 0.75000000 0.50481400 1.0
Cl Cl22 1 0.50000000 0.51229900 0.73950700 1.0
Cl Cl23 1 0.00000000 0.48770100 0.23950700 1.0
Cl Cl24 1 0.50000000 0.01229900 0.26049300 1.0
Cl Cl25 1 0.00000000 0.98770100 0.76049300 1.0
Cl Cl26 1 0.76527900 0.75000000 0.99518600 1.0
Cl Cl27 1 0.73472100 0.25000000 0.49518600 1.0
|
[
[
-1.0195554816046046,
3.7810287982268185,
1.7461684763783323
],
[
7.281582077991073e-17,
2.000952989798339e-16,
3.7251386499999994
],
[
3.244106193635323,
1.8187410957755375e-16,
-1.8309650364262058
],
[
3.241652372082955,
2.325214829876253,
1.8983762154140937
],
[
1.111048445239176,
3.0531218140515355,
5.547410995896212
],
[
0,
0,
0
],
[
3.168955287609759,
4.609078177902992,
-1.9299214371353715
],
[
0.12311588810465306,
4.609078177902991,
3.741946563858009
],
[
5.439118293324421,
1.387387402254043,
-1.8651715160482758
],
[
0.11661349060493777,
4.590710597069657,
-0.19971370771904254
],
[
2.1054833998734153,
1.5155330310334139,
3.8442583995114674
],
[
-3.2170214028460684,
4.718856225849029,
5.509716207840701
],
[
2.0989810023736992,
1.4971654502000793,
-0.09740187206558518
],
[
-0.9468583971314068,
1.4971654502000797,
5.574466128927797
]
] |
[
[
6.488212387270646,
0,
-3.6619300728524116
],
[
-4.266115496792294,
6.106243628103071,
-0.14380253535516288
],
[
0,
0,
7.4502773
]
] |
[
3,
3,
3,
3,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.855745
| 1.8782
| 0.006051
| 74
| 74
|
[
"Cl",
"Li",
"Mn"
] |
mp-755498
|
mp-755498
|
Li7(CoO3)2
|
# generated using pymatgen
data_Li7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28860700
_cell_length_b 5.35241325
_cell_length_c 5.84703058
_cell_angle_alpha 116.93740337
_cell_angle_beta 87.39758476
_cell_angle_gamma 97.73981358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7(CoO3)2
_chemical_formula_sum 'Li7 Co2 O6'
_cell_volume 146.18614834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85593400 0.46318900 0.14929800 1
Li Li1 1 0.88023600 0.98965500 0.81164300 1
Li Li2 1 0.49261000 0.83548600 0.05968400 1
Li Li3 1 0.39896700 0.27204500 0.83862300 1
Li Li4 1 0.03603200 0.93729100 0.37498500 1
Li Li5 1 0.18517000 0.21826700 0.17466400 1
Li Li6 1 0.10208400 0.57309800 0.82920300 1
Co Co7 1 0.38089400 0.69722400 0.49939200 1
Co Co8 1 0.68801900 0.32610200 0.49837100 1
O O9 1 0.81357800 0.09266300 0.18587400 1
O O10 1 0.76905100 0.35672100 0.80798000 1
O O11 1 0.75178000 0.69302700 0.48887600 1
O O12 1 0.31381500 0.29508000 0.51117700 1
O O13 1 0.23578900 0.59043000 0.15579200 1
O O14 1 0.25876100 0.92799500 0.84052600 1
|
# generated using pymatgen
data_Li7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28860700
_cell_length_b 5.35241325
_cell_length_c 5.84703058
_cell_angle_alpha 116.93740337
_cell_angle_beta 87.39758476
_cell_angle_gamma 97.73981358
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7(CoO3)2
_chemical_formula_sum 'Li7 Co2 O6'
_cell_volume 146.18614838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85593400 0.46318900 0.14929800 1.0
Li Li1 1 0.88023600 0.98965500 0.81164300 1.0
Li Li2 1 0.49261000 0.83548600 0.05968400 1.0
Li Li3 1 0.39896700 0.27204500 0.83862300 1.0
Li Li4 1 0.03603200 0.93729100 0.37498500 1.0
Li Li5 1 0.18517000 0.21826700 0.17466400 1.0
Li Li6 1 0.10208400 0.57309800 0.82920300 1.0
Co Co7 1 0.38089400 0.69722400 0.49939200 1.0
Co Co8 1 0.68801900 0.32610200 0.49837100 1.0
O O9 1 0.81357800 0.09266300 0.18587400 1.0
O O10 1 0.76905100 0.35672100 0.80798000 1.0
O O11 1 0.75178000 0.69302700 0.48887600 1.0
O O12 1 0.31381500 0.29508000 0.51117700 1.0
O O13 1 0.23578900 0.59043000 0.15579200 1.0
O O14 1 0.25876100 0.92799500 0.84052600 1.0
|
[
[
1.0443026592605307,
2.1919767226312348,
6.131784820060696
],
[
1.2377771541554368,
4.6834029379704925,
3.529737235145547
],
[
3.1914101297446256,
3.953819853416812,
7.64572635505867
],
[
3.341669304995589,
1.2874146568856648,
1.7475386475472827
],
[
5.665821943649504,
4.435597681144744,
6.1586396640096535
],
[
4.438313216578472,
1.032917844159839,
5.550668943934303
],
[
5.094202366748969,
2.71210558926597,
2.603881270950423
],
[
3.697093530231347,
3.2995144065593958,
4.766318121983787
],
[
1.8476123145162389,
1.5432317978265695,
3.7986663152124516
],
[
1.0415472846903473,
0.4385145999779315,
5.029668120926938
],
[
1.438227437415936,
1.688131903982471,
2.043157734395923
],
[
1.7350802626233468,
3.2796526950228886,
4.728568138742994
],
[
3.805623232373843,
1.3964245509155546,
3.738426675073543
],
[
4.398414714124691,
2.7941268388134435,
6.5512549098103605
],
[
4.4834273432164276,
4.391605670078894,
3.3605830293076444
]
] |
[
[
5.283152630481165,
0,
0.24012972221060377
],
[
0.6113702881493968,
4.732359193830671,
2.424733063681441
],
[
0,
0,
5.84703058
]
] |
[
3,
3,
3,
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.821496
| 1.004
| 0.06912
| 1
| 1
|
[
"Co",
"Li",
"O"
] |
mp-1219447
|
mp-1219447
|
SbPbIO2
|
# generated using pymatgen
data_SbPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44038851
_cell_length_b 7.44038851
_cell_length_c 7.44038851
_cell_angle_alpha 148.92566388
_cell_angle_beta 148.92566388
_cell_angle_gamma 44.52073662
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPbIO2
_chemical_formula_sum 'Sb1 Pb1 I1 O2'
_cell_volume 109.40494639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32275400 0.32275400 0.00000000 1
Pb Pb1 1 0.64678400 0.64678400 0.00000000 1
I I2 1 0.99463900 0.99463900 0.00000000 1
O O3 1 0.75431200 0.25431200 0.50000000 1
O O4 1 0.25431200 0.75431200 0.50000000 1
|
# generated using pymatgen
data_SbPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98601600
_cell_length_b 3.98601600
_cell_length_c 13.77174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPbIO2
_chemical_formula_sum 'Sb2 Pb2 I2 O4'
_cell_volume 218.80989264
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32275400 1.0
Sb Sb1 1 0.50000000 0.50000000 0.82275400 1.0
Pb Pb2 1 0.50000000 0.50000000 0.14678400 1.0
Pb Pb3 1 0.00000000 0.00000000 0.64678400 1.0
I I4 1 0.50000000 0.50000000 0.49463900 1.0
I I5 1 0.00000000 0.00000000 0.99463900 1.0
O O6 1 0.50000000 0.00000000 0.25431200 1.0
O O7 1 0.00000000 0.50000000 0.25431200 1.0
O O8 1 0.00000000 0.50000000 0.75431200 1.0
O O9 1 0.50000000 0.00000000 0.75431200 1.0
|
[
[
1.1436810390378813,
1.2357813939986766,
4.113616299342864
],
[
2.291883592931697,
2.47644841934117,
0.80310716953976
],
[
3.52451019968025,
3.8083381459112817,
5.2366447796326225
],
[
2.821333629220159,
0.9737262369191134,
2.707444327747879
],
[
0.7527325150214119,
2.8881585816749906,
2.7074443278593563
]
] |
[
[
3.840354584392581,
0,
-1.0677079246766497
],
[
-0.2968476440049133,
3.828864689511755,
-1.0677079244536947
],
[
0,
0,
7.44038851
]
] |
[
51,
82,
53,
8,
8
] |
[
1,
1,
1
] | -1.415707
| 1.5057
| 0.047142
| 107
| 107
|
[
"I",
"O",
"Pb",
"Sb"
] |
mp-23302
|
mp-23302
|
RbI
|
# generated using pymatgen
data_RbI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48754200
_cell_length_b 4.48754200
_cell_length_c 4.48754200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbI
_chemical_formula_sum 'Rb1 I1'
_cell_volume 90.37026979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
I I1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RbI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48754200
_cell_length_b 4.48754200
_cell_length_c 4.48754200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbI
_chemical_formula_sum 'Rb1 I1'
_cell_volume 90.37026979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
I I1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.243771,
2.243771,
2.2437710000000006
]
] |
[
[
4.487542,
0,
2.747826973169656e-16
],
[
-2.747826973169656e-16,
4.487542,
2.747826973169656e-16
],
[
0,
0,
4.487542
]
] |
[
37,
53
] |
[
1,
1,
1
] | -1.64623
| 3.9656
| 0.049598
| 221
| 221
|
[
"Rb",
"I"
] |
mp-1104014
|
mp-1104014
|
Mn2ZnTe4
|
# generated using pymatgen
data_Mn2ZnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16061188
_cell_length_b 8.16061188
_cell_length_c 8.16061188
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnTe4
_chemical_formula_sum 'Mn4 Zn2 Te8'
_cell_volume 384.28476936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.62500000 1
Mn Mn1 1 0.62500000 0.12500000 0.62500000 1
Mn Mn2 1 0.62500000 0.62500000 0.12500000 1
Mn Mn3 1 0.62500000 0.62500000 0.62500000 1
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
Te Te6 1 0.84824100 0.38392000 0.38392000 1
Te Te7 1 0.38392000 0.84824100 0.38392000 1
Te Te8 1 0.38392000 0.38392000 0.84824100 1
Te Te9 1 0.38392000 0.38392000 0.38392000 1
Te Te10 1 0.40175900 0.86608000 0.86608000 1
Te Te11 1 0.86608000 0.40175900 0.86608000 1
Te Te12 1 0.86608000 0.86608000 0.40175900 1
Te Te13 1 0.86608000 0.86608000 0.86608000 1
|
# generated using pymatgen
data_Mn2ZnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54084800
_cell_length_b 11.54084800
_cell_length_c 11.54084800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnTe4
_chemical_formula_sum 'Mn16 Zn8 Te32'
_cell_volume 1537.13907663
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.37500000 0.62500000 0.87500000 1.0
Mn Mn1 1 0.37500000 0.37500000 0.12500000 1.0
Mn Mn2 1 0.12500000 0.87500000 0.87500000 1.0
Mn Mn3 1 0.12500000 0.12500000 0.12500000 1.0
Mn Mn4 1 0.37500000 0.12500000 0.37500000 1.0
Mn Mn5 1 0.37500000 0.87500000 0.62500000 1.0
Mn Mn6 1 0.12500000 0.37500000 0.37500000 1.0
Mn Mn7 1 0.12500000 0.62500000 0.62500000 1.0
Mn Mn8 1 0.87500000 0.62500000 0.37500000 1.0
Mn Mn9 1 0.87500000 0.37500000 0.62500000 1.0
Mn Mn10 1 0.62500000 0.87500000 0.37500000 1.0
Mn Mn11 1 0.62500000 0.12500000 0.62500000 1.0
Mn Mn12 1 0.87500000 0.12500000 0.87500000 1.0
Mn Mn13 1 0.87500000 0.87500000 0.12500000 1.0
Mn Mn14 1 0.62500000 0.37500000 0.87500000 1.0
Mn Mn15 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn17 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn19 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn21 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn23 1 0.00000000 0.50000000 0.00000000 1.0
Te Te24 1 0.11608033 0.88391967 0.11608033 1.0
Te Te25 1 0.11608033 0.11608033 0.88391967 1.0
Te Te26 1 0.38391967 0.61608033 0.11608033 1.0
Te Te27 1 0.38391967 0.38391967 0.88391967 1.0
Te Te28 1 0.13391967 0.36608033 0.13391967 1.0
Te Te29 1 0.13391967 0.13391967 0.36608033 1.0
Te Te30 1 0.36608033 0.13391967 0.13391967 1.0
Te Te31 1 0.36608033 0.36608033 0.36608033 1.0
Te Te32 1 0.11608033 0.38391967 0.61608033 1.0
Te Te33 1 0.11608033 0.61608033 0.38391967 1.0
Te Te34 1 0.38391967 0.11608033 0.61608033 1.0
Te Te35 1 0.38391967 0.88391967 0.38391967 1.0
Te Te36 1 0.13391967 0.86608033 0.63391967 1.0
Te Te37 1 0.13391967 0.63391967 0.86608033 1.0
Te Te38 1 0.36608033 0.63391967 0.63391967 1.0
Te Te39 1 0.36608033 0.86608033 0.86608033 1.0
Te Te40 1 0.61608033 0.88391967 0.61608033 1.0
Te Te41 1 0.61608033 0.11608033 0.38391967 1.0
Te Te42 1 0.88391967 0.61608033 0.61608033 1.0
Te Te43 1 0.88391967 0.38391967 0.38391967 1.0
Te Te44 1 0.63391967 0.36608033 0.63391967 1.0
Te Te45 1 0.63391967 0.13391967 0.86608033 1.0
Te Te46 1 0.86608033 0.13391967 0.63391967 1.0
Te Te47 1 0.86608033 0.36608033 0.86608033 1.0
Te Te48 1 0.61608033 0.38391967 0.11608033 1.0
Te Te49 1 0.61608033 0.61608033 0.88391967 1.0
Te Te50 1 0.88391967 0.11608033 0.11608033 1.0
Te Te51 1 0.88391967 0.88391967 0.88391967 1.0
Te Te52 1 0.63391967 0.86608033 0.13391967 1.0
Te Te53 1 0.63391967 0.63391967 0.36608033 1.0
Te Te54 1 0.86608033 0.63391967 0.13391967 1.0
Te Te55 1 0.86608033 0.86608033 0.36608033 1.0
|
[
[
3.533648599252543,
2.4986668868618187,
10.20076485
],
[
3.5336485992525444,
2.4986668868618174,
6.12045891
],
[
4.711531465670057,
5.830222736010909,
8.160611880000001
],
[
7.067297198505086,
2.4986668868618183,
8.16061188
],
[
7.067297198505087,
4.9973337737236365,
12.240917820000002
],
[
0,
0,
0
],
[
5.805367678037216,
4.105009855087545,
6.26604014563326
],
[
5.805367678037217,
4.105009855087544,
10.055183614366742
],
[
4.711536177201522,
1.0111871682220337,
8.16061188
],
[
2.5238731755301362,
4.105009855087545,
8.160611880000001
],
[
1.2619295204678675,
0.8923239186360927,
5.974877674366738
],
[
1.2619295204678675,
0.8923239186360927,
2.1857342056332594
],
[
2.3557610213035614,
3.986146605501604,
4.08030594
],
[
4.543424022974948,
0.8923239186360943,
4.08030594
]
] |
[
[
7.067297198505086,
0,
4.080305940000001
],
[
2.355765732835029,
6.663111698298182,
4.080305940000001
],
[
0,
0,
8.16061188
]
] |
[
25,
25,
25,
25,
30,
30,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.474951
| 0
| 0
| 227
| 227
|
[
"Mn",
"Te",
"Zn"
] |
mp-1185399
|
mp-1185399
|
LiPm2Sn
|
# generated using pymatgen
data_LiPm2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36284208
_cell_length_b 5.36284208
_cell_length_c 5.36284208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Sn
_chemical_formula_sum 'Li1 Pm2 Sn1'
_cell_volume 109.06113852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiPm2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58420400
_cell_length_b 7.58420400
_cell_length_c 7.58420400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Sn
_chemical_formula_sum 'Li4 Pm8 Sn4'
_cell_volume 436.24455450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.0962383185094517,
2.189371111187668,
5.362842079999998
],
[
4.644357477764178,
3.284056666781501,
8.04426312
],
[
1.5481191592547268,
1.094685555593835,
2.681421040000001
],
[
0,
0,
0
]
] |
[
[
4.64435747776418,
0,
2.6814210399999996
],
[
1.548119159254725,
4.378742222375334,
2.68142104
],
[
0,
0,
5.362842079999999
]
] |
[
3,
61,
61,
50
] |
[
1,
1,
1
] | -0.448441
| 0
| 0
| 225
| 225
|
[
"Li",
"Pm",
"Sn"
] |
mp-18756
|
mp-18756
|
BaTm2NiO5
|
# generated using pymatgen
data_BaTm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77038416
_cell_length_b 5.74027918
_cell_length_c 6.60388886
_cell_angle_alpha 115.76071049
_cell_angle_beta 106.58676307
_cell_angle_gamma 89.99999318
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTm2NiO5
_chemical_formula_sum 'Ba1 Tm2 Ni1 O5'
_cell_volume 122.08621557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.50000000 0.00000000 1
Tm Tm1 1 0.29649400 0.79649400 0.59298800 1
Tm Tm2 1 0.70350500 0.20350600 0.40701300 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000100 0.00000000 0.00000100 1
O O5 1 0.15185200 0.91239300 0.30370200 1
O O6 1 0.84815000 0.08760700 0.69629900 1
O O7 1 0.84814900 0.60869300 0.69629900 1
O O8 1 0.15185000 0.39130800 0.30370000 1
|
# generated using pymatgen
data_BaTm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77038416
_cell_length_b 5.74027918
_cell_length_c 11.28178998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTm2NiO5
_chemical_formula_sum 'Ba2 Tm4 Ni2 O10'
_cell_volume 244.17243149
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.29649400 1.0
Tm Tm3 1 0.00000000 0.00000000 0.20350600 1.0
Tm Tm4 1 0.00000000 0.00000000 0.79649400 1.0
Tm Tm5 1 0.50000000 0.50000000 0.70350600 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.50000000 0.76054200 0.15185100 1.0
O O10 1 0.00000000 0.73945800 0.34814900 1.0
O O11 1 0.00000000 0.26054200 0.34814900 1.0
O O12 1 0.50000000 0.23945800 0.15185100 1.0
O O13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.26054200 0.65185100 1.0
O O15 1 0.50000000 0.23945800 0.84814900 1.0
O O16 1 0.50000000 0.76054200 0.84814900 1.0
O O17 1 0.00000000 0.73945800 0.65185100 1.0
|
[
[
1.435197188879196,
2.5580538120804763,
4.818326060718846
],
[
2.39088756171924,
1.0411585981624993,
1.4229570745841942
],
[
0.47950394565200183,
4.0749439098908296,
1.6098035501412427
],
[
0,
0,
0
],
[
1.0636377261708272,
5.116102508053328,
3.570922667481169
],
[
2.6124550444556047,
3.114128665858155,
2.1668318047801916
],
[
0.25792562243631195,
2.001973842195174,
0.8659320489045861
],
[
-0.12929287512182833,
4.667905899638708,
-0.434075877599219
],
[
2.9996821531751974,
0.44821195673749264,
3.4668422256929627
]
] |
[
[
3.6134931084283957,
0,
-1.0763197802323425
],
[
-0.7431059576562198,
5.116107624160953,
-2.494802873583295
],
[
0,
0,
6.603888463946445
]
] |
[
56,
69,
69,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.160257
| 0
| 0.022403
| 71
| 71
|
[
"Ba",
"Ni",
"O",
"Tm"
] |
mp-1187085
|
mp-1187085
|
Sr2LiGa
|
# generated using pymatgen
data_Sr2LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64543589
_cell_length_b 5.64543589
_cell_length_c 5.64543589
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiGa
_chemical_formula_sum 'Sr2 Li1 Ga1'
_cell_volume 127.22645949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr2LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98385200
_cell_length_b 7.98385200
_cell_length_c 7.98385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiGa
_chemical_formula_sum 'Sr8 Li4 Ga4'
_cell_volume 508.90583820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.00000000 0.00000000 1.0
Li Li9 1 0.00000000 0.50000000 0.50000000 1.0
Li Li10 1 0.50000000 0.00000000 0.50000000 1.0
Li Li11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.889090896176412,
3.4571093265237556,
8.468153835
],
[
1.6296969653921367,
1.152369775507917,
2.822717945
],
[
0,
0,
0
],
[
3.2593939307842748,
2.304739551015837,
5.64543589
]
] |
[
[
4.889090896176412,
0,
2.8227179450000004
],
[
1.6296969653921374,
4.609479102031674,
2.8227179450000004
],
[
0,
0,
5.64543589
]
] |
[
38,
38,
3,
31
] |
[
1,
1,
1
] | -0.18487
| 0
| 0.033884
| 225
| 225
|
[
"Ga",
"Li",
"Sr"
] |
mp-1019587
|
mp-1019587
|
CaAl2SiO6
|
# generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54044624
_cell_length_b 6.54044624
_cell_length_c 5.32471973
_cell_angle_alpha 78.12063271
_cell_angle_beta 78.12063271
_cell_angle_gamma 83.59878288
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl2SiO6
_chemical_formula_sum 'Ca2 Al4 Si2 O12'
_cell_volume 217.55693310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69652900 0.32338500 0.24086100 1
Ca Ca1 1 0.32338500 0.69652900 0.74086100 1
Al Al2 1 0.61292300 0.80942500 0.20847900 1
Al Al3 1 0.80942500 0.61292300 0.70847900 1
Al Al4 1 0.08948200 0.90882400 0.26127000 1
Al Al5 1 0.90882400 0.08948200 0.76127000 1
Si Si6 1 0.18936400 0.38117100 0.28368200 1
Si Si7 1 0.38117100 0.18936400 0.78368200 1
O O8 1 0.82809600 0.97497600 0.12290400 1
O O9 1 0.35790200 0.91058200 0.32006400 1
O O10 1 0.61023200 0.66062800 0.97237900 1
O O11 1 0.02092900 0.20016800 0.37495600 1
O O12 1 0.11038200 0.62424400 0.20245500 1
O O13 1 0.33398100 0.35677800 0.51295000 1
O O14 1 0.20016800 0.02092900 0.87495600 1
O O15 1 0.62424400 0.11038200 0.70245500 1
O O16 1 0.35677800 0.33398100 0.01295000 1
O O17 1 0.97497600 0.82809600 0.62290400 1
O O18 1 0.91058200 0.35790200 0.82006400 1
O O19 1 0.66062800 0.61023200 0.47237900 1
|
# generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75158400
_cell_length_b 8.71873600
_cell_length_c 5.32471973
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.02949083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl2SiO6
_chemical_formula_sum 'Ca4 Al8 Si4 O24'
_cell_volume 435.11386664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00995700 0.31342800 0.75913900 1.0
Ca Ca1 1 0.00995700 0.68657200 0.25913900 1.0
Ca Ca2 1 0.50995700 0.81342800 0.75913900 1.0
Ca Ca3 1 0.50995700 0.18657200 0.25913900 1.0
Al Al4 1 0.21117400 0.59825100 0.79152100 1.0
Al Al5 1 0.21117400 0.40174900 0.29152100 1.0
Al Al6 1 0.99915300 0.90967100 0.73873000 1.0
Al Al7 1 0.99915300 0.09032900 0.23873000 1.0
Al Al8 1 0.71117400 0.09825100 0.79152100 1.0
Al Al9 1 0.71117400 0.90174900 0.29152100 1.0
Al Al10 1 0.49915300 0.40967100 0.73873000 1.0
Al Al11 1 0.49915300 0.59032900 0.23873000 1.0
Si Si12 1 0.78526750 0.59590350 0.71631800 1.0
Si Si13 1 0.78526750 0.40409650 0.21631800 1.0
Si Si14 1 0.28526750 0.09590350 0.71631800 1.0
Si Si15 1 0.28526750 0.90409650 0.21631800 1.0
O O16 1 0.40153600 0.57344000 0.87709600 1.0
O O17 1 0.13424200 0.77634000 0.67993600 1.0
O O18 1 0.13543000 0.52519800 0.02762100 1.0
O O19 1 0.61054850 0.58961950 0.62504400 1.0
O O20 1 0.86731300 0.75693100 0.79754500 1.0
O O21 1 0.84537950 0.51139850 0.48705000 1.0
O O22 1 0.61054850 0.41038050 0.12504400 1.0
O O23 1 0.86731300 0.24306900 0.29754500 1.0
O O24 1 0.84537950 0.48860150 0.98705000 1.0
O O25 1 0.40153600 0.42656000 0.37709600 1.0
O O26 1 0.13424200 0.22366000 0.17993600 1.0
O O27 1 0.13543000 0.47480200 0.52762100 1.0
O O28 1 0.90153600 0.07344000 0.87709600 1.0
O O29 1 0.63424200 0.27634000 0.67993600 1.0
O O30 1 0.63543000 0.02519800 0.02762100 1.0
O O31 1 0.11054850 0.08961950 0.62504400 1.0
O O32 1 0.36731300 0.25693100 0.79754500 1.0
O O33 1 0.34537950 0.01139850 0.48705000 1.0
O O34 1 0.11054850 0.91038050 0.12504400 1.0
O O35 1 0.36731300 0.74306900 0.29754500 1.0
O O36 1 0.34537950 0.98860150 0.98705000 1.0
O O37 1 0.90153600 0.92656000 0.37709600 1.0
O O38 1 0.63424200 0.72366000 0.17993600 1.0
O O39 1 0.63543000 0.97480200 0.52762100 1.0
|
[
[
4.782750721877821,
4.319293050370864,
3.3103144372294397
],
[
1.7212649858736115,
1.9372614873880962,
4.930696531270447
],
[
4.3573295533935426,
1.2165696490240796,
3.5382112401410586
],
[
1.9922003593679292,
2.470975364215105,
1.848237099305673
],
[
3.9607434353071764,
0.582038327794409,
6.831403361878135
],
[
2.3569971152172147,
5.81245474847229,
1.5219492680010134
],
[
4.488984379990193,
3.9504057685211706,
6.538326380527503
],
[
2.1181158426450635,
5.1748401102258095,
4.875636066003098
],
[
4.600857868706717,
0.1597451863947462,
2.103963928605384
],
[
3.652237602744524,
0.5708158198947141,
5.010090569156132
],
[
0.5587852296744338,
2.16644195161275,
2.82700035510805
],
[
4.234649494590177,
5.1058708409719396,
7.671907139240831
],
[
4.615090866042499,
2.3987057328542147,
6.966689550133126
],
[
3.3241608474566484,
4.1061228533887775,
5.358952533379213
],
[
1.8484173647339315,
6.250075103448272,
6.0822526349563395
],
[
2.6379143867947077,
5.679035854784224,
3.432456598210903
],
[
5.957369328090724,
4.251651586374753,
5.774525007298376
],
[
2.175068888908779,
1.097379976103031,
0.7023557151828781
],
[
1.7225136962287897,
4.098947598053592,
1.2502764522201442
],
[
3.2257317585034717,
2.488153844737334,
3.0821880958308894
]
] |
[
[
5.210681153108396,
0,
1.0961031537643842
],
[
1.2224373417501329,
6.383679123830929,
0.729194629567566
],
[
0,
0,
6.54044624
]
] |
[
20,
20,
13,
13,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.394131
| 4.596
| 0.050913
| 9
| 9
|
[
"Al",
"Ca",
"O",
"Si"
] |
mp-1189986
|
mp-1189986
|
Ca3(GaP2)2
|
# generated using pymatgen
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03837078
_cell_length_b 8.03837078
_cell_length_c 6.48148631
_cell_angle_alpha 89.15362269
_cell_angle_beta 89.15362269
_cell_angle_gamma 76.09321039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(GaP2)2
_chemical_formula_sum 'Ca6 Ga4 P8'
_cell_volume 406.45636362
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99477100 0.24830000 0.02696600 1
Ca Ca1 1 0.75170000 0.00522900 0.47303400 1
Ca Ca2 1 0.00522900 0.75170000 0.97303400 1
Ca Ca3 1 0.24830000 0.99477100 0.52696600 1
Ca Ca4 1 0.60025900 0.39974100 0.75000000 1
Ca Ca5 1 0.39974100 0.60025900 0.25000000 1
Ga Ga6 1 0.17536100 0.41934600 0.59025600 1
Ga Ga7 1 0.58065400 0.82463900 0.90974400 1
Ga Ga8 1 0.82463900 0.58065400 0.40974400 1
Ga Ga9 1 0.41934600 0.17536100 0.09025600 1
P P10 1 0.94102400 0.28381800 0.52167900 1
P P11 1 0.71618200 0.05897600 0.97832100 1
P P12 1 0.05897600 0.71618200 0.47832100 1
P P13 1 0.28381800 0.94102400 0.02167900 1
P P14 1 0.25718800 0.43488200 0.93893100 1
P P15 1 0.56511800 0.74281200 0.56106900 1
P P16 1 0.74281200 0.56511800 0.06106900 1
P P17 1 0.43488200 0.25718800 0.43893100 1
|
# generated using pymatgen
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66059001
_cell_length_b 9.90813201
_cell_length_c 6.48148631
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.07477554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(GaP2)2
_chemical_formula_sum 'Ca12 Ga8 P16'
_cell_volume 812.91272848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37846450 0.62676450 0.02696600 1.0
Ca Ca1 1 0.62153550 0.62676450 0.47303400 1.0
Ca Ca2 1 0.62153550 0.37323550 0.97303400 1.0
Ca Ca3 1 0.37846450 0.37323550 0.52696600 1.0
Ca Ca4 1 0.50000000 0.89974100 0.75000000 1.0
Ca Ca5 1 0.50000000 0.10025900 0.25000000 1.0
Ca Ca6 1 0.87846450 0.12676450 0.02696600 1.0
Ca Ca7 1 0.12153550 0.12676450 0.47303400 1.0
Ca Ca8 1 0.12153550 0.87323550 0.97303400 1.0
Ca Ca9 1 0.87846450 0.87323550 0.52696600 1.0
Ca Ca10 1 0.00000000 0.39974100 0.75000000 1.0
Ca Ca11 1 0.00000000 0.60025900 0.25000000 1.0
Ga Ga12 1 0.70264650 0.12199250 0.59025600 1.0
Ga Ga13 1 0.29735350 0.12199250 0.90974400 1.0
Ga Ga14 1 0.29735350 0.87800750 0.40974400 1.0
Ga Ga15 1 0.70264650 0.87800750 0.09025600 1.0
Ga Ga16 1 0.20264650 0.62199250 0.59025600 1.0
Ga Ga17 1 0.79735350 0.62199250 0.90974400 1.0
Ga Ga18 1 0.79735350 0.37800750 0.40974400 1.0
Ga Ga19 1 0.20264650 0.37800750 0.09025600 1.0
P P20 1 0.38757900 0.67139700 0.52167900 1.0
P P21 1 0.61242100 0.67139700 0.97832100 1.0
P P22 1 0.61242100 0.32860300 0.47832100 1.0
P P23 1 0.38757900 0.32860300 0.02167900 1.0
P P24 1 0.65396500 0.08884700 0.93893100 1.0
P P25 1 0.34603500 0.08884700 0.56106900 1.0
P P26 1 0.34603500 0.91115300 0.06106900 1.0
P P27 1 0.65396500 0.91115300 0.43893100 1.0
P P28 1 0.88757900 0.17139700 0.52167900 1.0
P P29 1 0.11242100 0.17139700 0.97832100 1.0
P P30 1 0.11242100 0.82860300 0.47832100 1.0
P P31 1 0.88757900 0.82860300 0.02167900 1.0
P P32 1 0.15396500 0.58884700 0.93893100 1.0
P P33 1 0.84603500 0.58884700 0.56106900 1.0
P P34 1 0.84603500 0.41115300 0.06106900 1.0
P P35 1 0.15396500 0.41115300 0.43893100 1.0
|
[
[
6.373829911005096,
5.864935250989701,
1.5874517551543228
],
[
3.5048893465059057,
7.761430763020187,
3.968244446767846
],
[
0.19716003081093553,
1.937293365465933,
8.478627242049045
],
[
3.0661005953101252,
0.04079785343544682,
6.097834550435521
],
[
1.6743446282040033,
4.6833579470850415,
4.396882161339525
],
[
4.896645313612027,
3.118870669370591,
5.669196835863843
],
[
2.7078416296461185,
4.53039525505943,
7.789787750338147
],
[
0.600748657873719,
1.3682066124102756,
3.718291494078073
],
[
3.863148312169913,
3.2718333613962045,
2.2762912468652203
],
[
5.970241283942312,
6.434022004045358,
6.347787503125294
],
[
3.1645001098037486,
5.587815694990428,
1.903505914415963
],
[
0.22538733402616595,
7.342084381571547,
4.1015369531136185
],
[
3.4064898320122823,
2.2144129214652044,
8.162573082787404
],
[
6.345602607789865,
0.46014423488408773,
5.964542044089749
],
[
0.44675444562769845,
4.409179831274176,
7.068634284631391
],
[
2.8678160056853326,
2.006639573408991,
4.034645328563266
],
[
6.124235496188334,
3.3930487851814592,
2.997444712571977
],
[
3.7031739361306983,
5.795589043046643,
6.031433668640101
]
] |
[
[
6.480779147089855,
0,
0.09574149237772911
],
[
0.09021079472617594,
7.8022286164556345,
1.931966724825637
],
[
0,
0,
8.038370780000001
]
] |
[
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.874647
| 1.0879
| 0
| 15
| 15
|
[
"Ca",
"Ga",
"P"
] |
mp-708
|
mp-708
|
LaAs
|
# generated using pymatgen
data_LaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38151929
_cell_length_b 4.38151929
_cell_length_c 4.38151929
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAs
_chemical_formula_sum 'La1 As1'
_cell_volume 59.47838744
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19640400
_cell_length_b 6.19640400
_cell_length_c 6.19640400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAs
_chemical_formula_sum 'La4 As4'
_cell_volume 237.91355018
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
As As4 1 0.00000000 0.50000000 0.00000000 1.0
As As5 1 0.00000000 0.00000000 0.50000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.5296713415410377,
1.7887477597769386,
4.38151929
]
] |
[
[
3.794507012311557,
0,
2.1907596449999995
],
[
1.264835670770518,
3.577495519553877,
2.190759645
],
[
0,
0,
4.381519289999999
]
] |
[
57,
33
] |
[
1,
1,
1
] | -1.563685
| 0.0414
| 0
| 225
| 225
|
[
"La",
"As"
] |
mp-1216704
|
mp-1216704
|
Tm4CrS7
|
# generated using pymatgen
data_Tm4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75702400
_cell_length_b 6.44811253
_cell_length_c 11.26364948
_cell_angle_alpha 104.82076143
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.06255643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4CrS7
_chemical_formula_sum 'Tm4 Cr1 S7'
_cell_volume 251.52877185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69408500 0.61183100 0.20612600 1
Tm Tm1 1 0.30658700 0.38682700 0.80285100 1
Tm Tm2 1 0.99849000 0.00302000 0.00688600 1
Tm Tm3 1 0.11311900 0.77376100 0.56388600 1
Cr Cr4 1 0.88494000 0.23011900 0.42422100 1
S S5 1 0.74742000 0.50516100 0.63376400 1
S S6 1 0.27096300 0.45807300 0.35256100 1
S S7 1 0.33667600 0.32664800 0.05199500 1
S S8 1 0.65925600 0.68148800 0.94805700 1
S S9 1 0.03150900 0.93698300 0.22977800 1
S S10 1 0.96401800 0.07196500 0.78484800 1
S S11 1 0.49293800 0.01412400 0.49502600 1
|
# generated using pymatgen
data_Tm4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33683069
_cell_length_b 3.75702400
_cell_length_c 11.26364948
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50929789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4CrS7
_chemical_formula_sum 'Tm8 Cr2 S14'
_cell_volume 503.05754387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69408400 0.00000000 0.79387400 1.0
Tm Tm1 1 0.80658600 0.50000000 0.19714900 1.0
Tm Tm2 1 0.99848950 0.00000000 0.99311400 1.0
Tm Tm3 1 0.61311900 0.50000000 0.43611400 1.0
Tm Tm4 1 0.19408400 0.50000000 0.79387400 1.0
Tm Tm5 1 0.30658600 0.00000000 0.19714900 1.0
Tm Tm6 1 0.49848950 0.50000000 0.99311400 1.0
Tm Tm7 1 0.11311900 0.00000000 0.43611400 1.0
Cr Cr8 1 0.88494000 0.00000000 0.57577900 1.0
Cr Cr9 1 0.38494000 0.50000000 0.57577900 1.0
S S10 1 0.74741900 0.00000000 0.36623600 1.0
S S11 1 0.77096300 0.50000000 0.64743900 1.0
S S12 1 0.83667550 0.50000000 0.94800500 1.0
S S13 1 0.65925550 0.00000000 0.05194300 1.0
S S14 1 0.53150800 0.50000000 0.77022200 1.0
S S15 1 0.96401700 0.00000000 0.21515200 1.0
S S16 1 0.99293750 0.50000000 0.50497400 1.0
S S17 1 0.24741900 0.50000000 0.36623600 1.0
S S18 1 0.27096300 0.00000000 0.64743900 1.0
S S19 1 0.33667550 0.00000000 0.94800500 1.0
S S20 1 0.15925550 0.50000000 0.05194300 1.0
S S21 1 0.03150800 0.00000000 0.77022200 1.0
S S22 1 0.46401700 0.50000000 0.21515200 1.0
S S23 1 0.49293750 0.00000000 0.50497400 1.0
|
[
[
0.0000018791763123876715,
3.636604333954157,
1.3125758143122739
],
[
1.8785138789320086,
2.2992243686418052,
8.40499906968124
],
[
3.27867622892831e-12,
0.01795029197366847,
0.07258029665767302
],
[
1.878510122328133,
4.599084724449566,
5.075171406706207
],
[
-0.0000018782621424334439,
1.3677825293670909,
4.3987179360500015
],
[
0.0000018790604928893202,
3.0025786237451446,
6.305282048615221
],
[
1.8785101219853657,
2.72269672028286,
3.215577059366858
],
[
1.8785120003546671,
1.94153211013737,
0.04687963114419016
],
[
7.399450073744216e-10,
4.050631978990522,
9.554534150271877
],
[
1.878513879529356,
5.569244511378742,
1.042677333449382
],
[
0.0000018785901384282125,
0.42774594764405677,
8.721553561165946
],
[
1.8785120000153355,
0.0839503059059912,
5.552503195408157
]
] |
[
[
3.757024,
0,
2.3005137079598926e-16
],
[
-1.8785119989142214,
5.943805289294195,
-1.6494018747042993
],
[
0,
0,
11.26364948
]
] |
[
69,
69,
69,
69,
24,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.049189
| 0
| 0.070547
| 8
| 8
|
[
"Cr",
"S",
"Tm"
] |
mp-1225942
|
mp-1225942
|
CsInAgF6
|
# generated using pymatgen
data_CsInAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07076381
_cell_length_b 8.07076381
_cell_length_c 8.07076381
_cell_angle_alpha 122.18699218
_cell_angle_beta 119.63816163
_cell_angle_gamma 88.44107413
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInAgF6
_chemical_formula_sum 'Cs2 In2 Ag2 F12'
_cell_volume 366.22192868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37332900 0.62332900 0.75000000 1
Cs Cs1 1 0.62667100 0.37667100 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.00000000 0.50000000 1
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1
Ag Ag5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.31015600 0.06015600 0.25000000 1
F F7 1 0.94061300 0.69061300 0.25000000 1
F F8 1 0.34293600 0.68232300 0.26401300 1
F F9 1 0.91831000 0.07892300 0.23598700 1
F F10 1 0.34293600 0.07892300 0.66061300 1
F F11 1 0.91831000 0.68232300 0.83938700 1
F F12 1 0.68984400 0.93984400 0.75000000 1
F F13 1 0.05938700 0.30938700 0.75000000 1
F F14 1 0.65706400 0.31767700 0.73598700 1
F F15 1 0.08169000 0.92107700 0.76401300 1
F F16 1 0.65706400 0.92107700 0.33938700 1
F F17 1 0.08169000 0.31767700 0.16061300 1
|
# generated using pymatgen
data_CsInAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80252000
_cell_length_b 8.11486400
_cell_length_c 11.56799800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInAgF6
_chemical_formula_sum 'Cs4 In4 Ag4 F24'
_cell_volume 732.44385770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.37667100 1.0
Cs Cs1 1 0.00000000 0.75000000 0.62332900 1.0
Cs Cs2 1 0.50000000 0.75000000 0.87667100 1.0
Cs Cs3 1 0.50000000 0.25000000 0.12332900 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
F F12 1 0.50000000 0.25000000 0.43984400 1.0
F F13 1 0.00000000 0.75000000 0.30938700 1.0
F F14 1 0.30170000 0.03768700 0.61937700 1.0
F F15 1 0.19830000 0.96231300 0.11937700 1.0
F F16 1 0.69830000 0.03768700 0.61937700 1.0
F F17 1 0.80170000 0.96231300 0.11937700 1.0
F F18 1 0.50000000 0.75000000 0.56015600 1.0
F F19 1 0.00000000 0.25000000 0.69061300 1.0
F F20 1 0.69830000 0.96231300 0.38062300 1.0
F F21 1 0.80170000 0.03768700 0.88062300 1.0
F F22 1 0.30170000 0.96231300 0.38062300 1.0
F F23 1 0.19830000 0.03768700 0.88062300 1.0
F F24 1 0.00000000 0.75000000 0.93984400 1.0
F F25 1 0.50000000 0.25000000 0.80938700 1.0
F F26 1 0.80170000 0.53768700 0.11937700 1.0
F F27 1 0.69830000 0.46231300 0.61937700 1.0
F F28 1 0.19830000 0.53768700 0.11937700 1.0
F F29 1 0.30170000 0.46231300 0.61937700 1.0
F F30 1 0.00000000 0.25000000 0.06015600 1.0
F F31 1 0.50000000 0.75000000 0.19061300 1.0
F F32 1 0.19830000 0.46231300 0.88062300 1.0
F F33 1 0.30170000 0.53768700 0.38062300 1.0
F F34 1 0.80170000 0.46231300 0.88062300 1.0
F F35 1 0.69830000 0.53768700 0.38062300 1.0
|
[
[
4.542934709710117,
0.8415127117684148,
7.9142230716880935
],
[
4.540132557588221,
5.801781426340664,
7.919297800256926
],
[
0,
0,
0
],
[
7.956734331004461,
3.3216470690545394,
9.802558353910637
],
[
4.541533633649169,
3.3216470690545394,
3.8813785313091924
],
[
7.956734331004461,
3.3216470690545394,
13.837940258573955
],
[
0.8385447262157592,
1.26118953235518,
6.552150120313728
],
[
5.9772760028745076,
3.7161723780344222,
5.3166152704900895
],
[
1.8494289807003141,
3.8643377671966688,
7.922292583749885
],
[
5.014352683455233,
1.0434223505079654,
3.859615028023514
],
[
5.97089318226868,
3.8643377671966705,
10.19807351111762
],
[
0.8928884818868663,
1.0434223505079638,
1.583834100655781
],
[
8.244522541082578,
5.382104605753899,
9.281370751631291
],
[
3.1057912644238312,
2.927121760074655,
10.51690560145493
],
[
7.233638286598024,
2.7789563709124083,
7.911228288195133
],
[
4.0687145838431045,
5.5998717876011135,
11.973905843921505
],
[
3.112174085029657,
2.7789563709124083,
5.6354473608274
],
[
8.190178785411472,
5.599871787601114,
14.249686771289237
]
] |
[
[
6.830401394710584,
0,
3.771595835876256
],
[
2.2526658725877535,
6.643294138109079,
3.991161226742129
],
[
0,
0,
8.070763809326634
]
] |
[
55,
55,
49,
49,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.430315
| 0
| 0.014315
| 74
| 74
|
[
"Ag",
"Cs",
"F",
"In"
] |
mp-861910
|
mp-861910
|
Sc3Hg
|
# generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35050778
_cell_length_b 6.35050778
_cell_length_c 5.23321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Hg
_chemical_formula_sum 'Sc6 Hg2'
_cell_volume 182.77482342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16986000 0.33972000 0.25000000 1
Sc Sc1 1 0.66028000 0.83014000 0.25000000 1
Sc Sc2 1 0.16986000 0.83014000 0.25000000 1
Sc Sc3 1 0.83014000 0.66028000 0.75000000 1
Sc Sc4 1 0.33972000 0.16986000 0.75000000 1
Sc Sc5 1 0.83014000 0.16986000 0.75000000 1
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35050778
_cell_length_b 6.35050778
_cell_length_c 5.23321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Hg
_chemical_formula_sum 'Sc6 Hg2'
_cell_volume 182.77481923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16986000 0.33972000 0.25000000 1.0
Sc Sc1 1 0.66028000 0.83014000 0.25000000 1.0
Sc Sc2 1 0.16986000 0.83014000 0.25000000 1.0
Sc Sc3 1 0.83014000 0.66028000 0.75000000 1.0
Sc Sc4 1 0.33972000 0.16986000 0.75000000 1.0
Sc Sc5 1 0.83014000 0.16986000 0.75000000 1.0
Hg Hg6 1 0.33333333 0.66666667 0.75000000 1.0
Hg Hg7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.9249135000000015,
4.5655219474219315,
-1.5572081960055943
],
[
3.9249135000000006,
1.8683584889032923,
-7.500071554191099e-8
],
[
3.9249135000000015,
4.5655219474219315,
1.5572078294620055
],
[
1.3083045000000004,
0.9341792444516458,
4.732461865233441
],
[
1.3083045000000013,
3.631342702970285,
3.1752537442285633
],
[
1.3083045000000004,
0.9341792444516464,
1.6180458397658428
],
[
1.3083045000000013,
3.6664674612490513,
-1.4718143500903442e-7
],
[
3.9249135000000006,
1.8332337306245263,
3.175253816409283
]
] |
[
[
5.233218,
0,
3.204421836470157e-16
],
[
2.1055983836658414e-15,
5.4997011918735765,
-3.175254110772152
],
[
0,
0,
6.35050778
]
] |
[
21,
21,
21,
21,
21,
21,
80,
80
] |
[
1,
1,
1
] | -0.224101
| 0
| 0
| 194
| 194
|
[
"Sc",
"Hg"
] |
mp-20335
|
mp-20335
|
MnNbP
|
# generated using pymatgen
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58868900
_cell_length_b 6.18586200
_cell_length_c 7.16927500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbP
_chemical_formula_sum 'Mn4 Nb4 P4'
_cell_volume 159.15170297
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.85970100 0.55843800 1
Mn Mn1 1 0.25000000 0.14029900 0.44156200 1
Mn Mn2 1 0.75000000 0.35970100 0.94156200 1
Mn Mn3 1 0.25000000 0.64029900 0.05843800 1
Nb Nb4 1 0.25000000 0.52809800 0.67427300 1
Nb Nb5 1 0.75000000 0.47190200 0.32572700 1
Nb Nb6 1 0.25000000 0.02809800 0.82572700 1
Nb Nb7 1 0.75000000 0.97190200 0.17427300 1
P P8 1 0.25000000 0.27266800 0.12732600 1
P P9 1 0.75000000 0.72733200 0.87267400 1
P P10 1 0.25000000 0.77266800 0.37267400 1
P P11 1 0.75000000 0.22733200 0.62732600 1
|
# generated using pymatgen
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58868900
_cell_length_b 6.18586200
_cell_length_c 7.16927500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbP
_chemical_formula_sum 'Mn4 Nb4 P4'
_cell_volume 159.15170297
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.85970100 0.44156200 1.0
Mn Mn1 1 0.25000000 0.14029900 0.55843800 1.0
Mn Mn2 1 0.75000000 0.35970100 0.05843800 1.0
Mn Mn3 1 0.25000000 0.64029900 0.94156200 1.0
Nb Nb4 1 0.25000000 0.52809800 0.32572700 1.0
Nb Nb5 1 0.75000000 0.47190200 0.67427300 1.0
Nb Nb6 1 0.25000000 0.02809800 0.17427300 1.0
Nb Nb7 1 0.75000000 0.97190200 0.82572700 1.0
P P8 1 0.25000000 0.27266800 0.87267400 1.0
P P9 1 0.75000000 0.72733200 0.12732600 1.0
P P10 1 0.25000000 0.77266800 0.62732600 1.0
P P11 1 0.75000000 0.22733200 0.37267400 1.0
|
[
[
2.6915167499999995,
5.317991747262001,
4.00359559245
],
[
0.89717225,
0.8678702527380001,
3.1656794075500003
],
[
2.69151675,
2.225060747262,
6.75031690755
],
[
0.8971722499999998,
3.960801252738,
0.41895809245000026
],
[
0.8971722499999998,
3.266741350476,
4.834048562075
],
[
2.69151675,
2.919120649524,
2.3352264379250003
],
[
0.89717225,
0.17381035047600002,
5.919863937925
],
[
2.6915167499999995,
6.012051649524,
1.2494110620750005
],
[
0.8971722499999999,
1.6866866198160002,
0.9128351086500001
],
[
2.6915167499999995,
4.499175380184,
6.25643989135
],
[
0.8971722499999997,
4.779617619816,
2.6718023913500004
],
[
2.69151675,
1.406244380184,
4.497472608650001
]
] |
[
[
3.588689,
0,
2.197438248492658e-16
],
[
-3.7877480491336223e-16,
6.185862,
3.7877480491336223e-16
],
[
0,
0,
7.169275
]
] |
[
25,
25,
25,
25,
41,
41,
41,
41,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.812829
| 0
| 0
| 62
| 62
|
[
"Mn",
"Nb",
"P"
] |
mp-1079541
|
mp-1079541
|
ZnCu2SnS4
|
# generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68212227
_cell_length_b 6.68212227
_cell_length_c 6.68212227
_cell_angle_alpha 131.73886254
_cell_angle_beta 131.73886254
_cell_angle_gamma 70.64177911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnS4
_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'
_cell_volume 162.74710168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.36281700 0.37147600 0.47598700 1
S S5 1 0.89548900 0.88683100 0.52401300 1
S S6 1 0.11316900 0.63718300 0.00865800 1
S S7 1 0.62852400 0.10451100 0.99134200 1
|
# generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46353600
_cell_length_b 5.46353600
_cell_length_c 10.90424600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnS4
_chemical_formula_sum 'Zn2 Cu4 Sn2 S8'
_cell_volume 325.49420352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.25000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.75767700 0.76633600 0.12915300 1.0
S S9 1 0.24232300 0.23366400 0.12915300 1.0
S S10 1 0.73366400 0.25767700 0.37084700 1.0
S S11 1 0.26633600 0.74232300 0.37084700 1.0
S S12 1 0.25767700 0.26633600 0.62915300 1.0
S S13 1 0.74232300 0.73366400 0.62915300 1.0
S S14 1 0.23366400 0.75767700 0.87084700 1.0
S S15 1 0.76633600 0.24232300 0.87084700 1.0
|
[
[
3.489442823964841,
1.2211721025286646,
1.107472432048751
],
[
0,
0,
0
],
[
0.4961056223092192,
3.663516307585993,
1.1074724317625146
],
[
1.9927742231370298,
2.4423442050573287,
-2.2335887030943664
],
[
0.9217167225693531,
4.3318882227419815,
-1.0651651471311383
],
[
4.093322800667973,
1.8145445118357528,
-1.1038397538690723
],
[
0.459703406384403,
0.5105036704294933,
4.469882406038276
],
[
2.496349977377943,
3.112435530533678,
2.1290166897618734
]
] |
[
[
4.986111424792651,
0,
-2.2335887028081296
],
[
-1.0005629785185914,
4.8846884101146575,
-2.2335887033806032
],
[
0,
0,
6.682122269999999
]
] |
[
30,
29,
29,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.707759
| 0.0944
| 0
| 82
| 82
|
[
"Cu",
"S",
"Sn",
"Zn"
] |
mp-1205953
|
mp-1205953
|
HoBiRh
|
# generated using pymatgen
data_HoBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67805279
_cell_length_b 7.67805279
_cell_length_c 3.97420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000684
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiRh
_chemical_formula_sum 'Ho3 Bi3 Rh3'
_cell_volume 202.90052202
_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
Ho Ho0 1 0.60049800 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.60049800 0.00000000 1
Ho Ho2 1 0.39950200 0.39950200 0.00000000 1
Bi Bi3 1 0.26502300 0.00000000 0.50000000 1
Bi Bi4 1 0.00000000 0.26502300 0.50000000 1
Bi Bi5 1 0.73497700 0.73497700 0.50000000 1
Rh Rh6 1 0.33333300 0.66666700 0.50000000 1
Rh Rh7 1 0.66666700 0.33333300 0.50000000 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67805279
_cell_length_b 7.67805279
_cell_length_c 3.97420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBiRh
_chemical_formula_sum 'Ho3 Bi3 Rh3'
_cell_volume 202.90053581
_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
Ho Ho0 1 0.60049800 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.60049800 0.00000000 1.0
Ho Ho2 1 0.39950200 0.39950200 0.00000000 1.0
Bi Bi3 1 0.26502300 0.00000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.26502300 0.50000000 1.0
Bi Bi5 1 0.73497700 0.73497700 0.50000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.50000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.974206000000001,
2.6564439283950905,
1.533699039982962
],
[
2.545763994850585e-15,
6.649388309432968,
0.771629743096888
],
[
3.9742060000000015,
3.992944381037878,
-2.3053271954649124
],
[
1.9871030000000014,
4.887147471502114,
2.8215966861481463
],
[
1.987103000000002,
6.649388309432968,
-1.8041650166283616
],
[
1.9871030000000007,
1.7622408379308536,
-1.017430081904848
],
[
1.9871030000000018,
4.432925539621978,
5.292049783813033e-7
],
[
1.987103000000001,
2.2164627698109896,
3.83902665960249
],
[
0,
0,
0
]
] |
[
[
3.974206,
0,
2.433499328526103e-16
],
[
2.545763994850585e-15,
6.649388309432968,
-3.8390256011925317
],
[
0,
0,
7.67805279
]
] |
[
67,
67,
67,
83,
83,
83,
45,
45,
45
] |
[
1,
1,
1
] | -0.738203
| 0
| 0
| 189
| 189
|
[
"Bi",
"Ho",
"Rh"
] |
mp-1189305
|
mp-1189305
|
Sr3(AlAs2)2
|
# generated using pymatgen
data_Sr3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61891181
_cell_length_b 8.61891181
_cell_length_c 6.89085378
_cell_angle_alpha 89.76877233
_cell_angle_beta 89.76877233
_cell_angle_gamma 75.51740872
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlAs2)2
_chemical_formula_sum 'Sr6 Al4 As8'
_cell_volume 495.61899890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00698200 0.74829200 0.53826600 1
Sr Sr1 1 0.25170800 0.99301800 0.96173400 1
Sr Sr2 1 0.99301800 0.25170800 0.46173400 1
Sr Sr3 1 0.74829200 0.00698200 0.03826600 1
Sr Sr4 1 0.40173100 0.59826900 0.25000000 1
Sr Sr5 1 0.59826900 0.40173100 0.75000000 1
Al Al6 1 0.82828800 0.58178800 0.08078300 1
Al Al7 1 0.41821200 0.17171200 0.41921700 1
Al Al8 1 0.17171200 0.41821200 0.91921700 1
Al Al9 1 0.58178800 0.82828800 0.58078300 1
As As10 1 0.05946100 0.70872500 0.02468400 1
As As11 1 0.29127500 0.94053900 0.47531600 1
As As12 1 0.94053900 0.29127500 0.97531600 1
As As13 1 0.70872500 0.05946100 0.52468400 1
As As14 1 0.74144600 0.57599100 0.42625400 1
As As15 1 0.42400900 0.25855400 0.07374600 1
As As16 1 0.25855400 0.42400900 0.57374600 1
As As17 1 0.57599100 0.74144600 0.92625400 1
|
# generated using pymatgen
data_Sr3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.62816400
_cell_length_b 10.55536400
_cell_length_c 6.89085378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29247287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlAs2)2
_chemical_formula_sum 'Sr12 Al8 As16'
_cell_volume 991.23799804
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62236300 0.37065500 0.53826600 1.0
Sr Sr1 1 0.37763700 0.37065500 0.96173400 1.0
Sr Sr2 1 0.37763700 0.62934500 0.46173400 1.0
Sr Sr3 1 0.62236300 0.62934500 0.03826600 1.0
Sr Sr4 1 0.50000000 0.09826900 0.25000000 1.0
Sr Sr5 1 0.50000000 0.90173100 0.75000000 1.0
Sr Sr6 1 0.12236300 0.87065500 0.53826600 1.0
Sr Sr7 1 0.87763700 0.87065500 0.96173400 1.0
Sr Sr8 1 0.87763700 0.12934500 0.46173400 1.0
Sr Sr9 1 0.12236300 0.12934500 0.03826600 1.0
Sr Sr10 1 0.00000000 0.59826900 0.25000000 1.0
Sr Sr11 1 0.00000000 0.40173100 0.75000000 1.0
Al Al12 1 0.29496200 0.87675000 0.08078300 1.0
Al Al13 1 0.70503800 0.87675000 0.41921700 1.0
Al Al14 1 0.70503800 0.12325000 0.91921700 1.0
Al Al15 1 0.29496200 0.12325000 0.58078300 1.0
Al Al16 1 0.79496200 0.37675000 0.08078300 1.0
Al Al17 1 0.20503800 0.37675000 0.41921700 1.0
Al Al18 1 0.20503800 0.62325000 0.91921700 1.0
Al Al19 1 0.79496200 0.62325000 0.58078300 1.0
As As20 1 0.61590700 0.32463200 0.02468400 1.0
As As21 1 0.38409300 0.32463200 0.47531600 1.0
As As22 1 0.38409300 0.67536800 0.97531600 1.0
As As23 1 0.61590700 0.67536800 0.52468400 1.0
As As24 1 0.34128150 0.91727250 0.42625400 1.0
As As25 1 0.65871850 0.91727250 0.07374600 1.0
As As26 1 0.65871850 0.08272750 0.57374600 1.0
As As27 1 0.34128150 0.08272750 0.92625400 1.0
As As28 1 0.11590700 0.82463200 0.02468400 1.0
As As29 1 0.88409300 0.82463200 0.47531600 1.0
As As30 1 0.88409300 0.17536800 0.97531600 1.0
As As31 1 0.11590700 0.17536800 0.52468400 1.0
As As32 1 0.84128150 0.41727250 0.42625400 1.0
As As33 1 0.15871850 0.41727250 0.07374600 1.0
As As34 1 0.15871850 0.58272750 0.57374600 1.0
As As35 1 0.84128150 0.58272750 0.92625400 1.0
|
[
[
3.1882812617490712,
2.100501665618824,
9.114123506087537
],
[
0.26386538586144526,
0.058264745774273964,
6.4655763799148
],
[
3.7286009640868647,
6.244492000132061,
1.6880652604186788
],
[
6.653016839974492,
8.28672891997661,
4.336612386591421
],
[
5.178577225557133,
3.3524426503357683,
6.043202878781407
],
[
1.738305000278804,
4.992551015415115,
4.758985887724809
],
[
6.3450472337255315,
3.489976490941009,
2.4069757725251724
],
[
4.023663668927761,
6.912058113417468,
6.815878643409731
],
[
0.5718349921104052,
4.855017174809875,
8.395212993981046
],
[
2.8932185569081756,
1.4329355523334157,
3.986310123096487
],
[
6.728302996087013,
2.4306880299915883,
8.76137934659548
],
[
3.617042296265569,
0.4962016683592132,
6.251195598914731
],
[
0.1885792297489234,
5.914305635759296,
2.040809419910738
],
[
3.2998399295703673,
7.848791997391671,
4.550993167591487
],
[
3.9646276857006884,
3.5383524192213662,
3.1583472744430225
],
[
6.401969193742449,
6.18736217349633,
6.588336967561504
],
[
2.952254540135249,
4.806641246529517,
7.643841492063196
],
[
0.5149130320934867,
2.157631492254554,
4.213851798944713
]
] |
[
[
6.89079766528125,
0,
0.02780923398384007
],
[
0.026084560554687348,
8.344993665750884,
2.155467722522376
],
[
0,
0,
8.618911810000002
]
] |
[
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.965649
| 1.1456
| 0
| 15
| 15
|
[
"Al",
"As",
"Sr"
] |
mp-7020
|
mp-7020
|
LiYO2
|
# generated using pymatgen
data_LiYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17436800
_cell_length_b 6.26870700
_cell_length_c 6.36226075
_cell_angle_alpha 60.28298794
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYO2
_chemical_formula_sum 'Li4 Y4 O8'
_cell_volume 213.86708564
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34223600 0.70468200 0.07096200 1
Li Li1 1 0.84223600 0.29531800 0.42903800 1
Li Li2 1 0.65776400 0.29531800 0.92903800 1
Li Li3 1 0.15776400 0.70468200 0.57096200 1
Y Y4 1 0.86862600 0.76871600 0.97568700 1
Y Y5 1 0.63137400 0.76871600 0.47568700 1
Y Y6 1 0.13137400 0.23128400 0.02431300 1
Y Y7 1 0.36862600 0.23128400 0.52431300 1
O O8 1 0.60750600 0.54876800 0.26347900 1
O O9 1 0.82498800 0.01338000 0.14902200 1
O O10 1 0.10750600 0.45123200 0.23652100 1
O O11 1 0.39249400 0.45123200 0.73652100 1
O O12 1 0.17501200 0.98662000 0.85097800 1
O O13 1 0.32498800 0.98662000 0.35097800 1
O O14 1 0.67501200 0.01338000 0.64902200 1
O O15 1 0.89249400 0.54876800 0.76347900 1
|
# generated using pymatgen
data_LiYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26870700
_cell_length_b 6.17436800
_cell_length_c 6.36226075
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.71701206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYO2
_chemical_formula_sum 'Li4 Y4 O8'
_cell_volume 213.86708548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70468200 0.65776400 0.92903800 1.0
Li Li1 1 0.29531800 0.15776400 0.57096200 1.0
Li Li2 1 0.29531800 0.34223600 0.07096200 1.0
Li Li3 1 0.70468200 0.84223600 0.42903800 1.0
Y Y4 1 0.76871600 0.13137400 0.02431300 1.0
Y Y5 1 0.76871600 0.36862600 0.52431300 1.0
Y Y6 1 0.23128400 0.86862600 0.97568700 1.0
Y Y7 1 0.23128400 0.63137400 0.47568700 1.0
O O8 1 0.54876800 0.39249400 0.73652100 1.0
O O9 1 0.01338000 0.17501200 0.85097800 1.0
O O10 1 0.45123200 0.89249400 0.76347900 1.0
O O11 1 0.45123200 0.60750600 0.26347900 1.0
O O12 1 0.98662000 0.82498800 0.14902200 1.0
O O13 1 0.98662000 0.67501200 0.64902200 1.0
O O14 1 0.01338000 0.32498800 0.35097800 1.0
O O15 1 0.54876800 0.10750600 0.23652100 1.0
|
[
[
2.1130910068479998,
4.235645112475193,
-1.9375914506696068
],
[
5.200275006847999,
3.9555710494660956,
0.4915649009089142
],
[
4.061276993151999,
1.225165662152333,
5.202236536234422
],
[
0.9740929931519997,
1.5052397251614296,
2.773080184655901
],
[
5.363216578367999,
4.065043923065053,
3.8972446611192164
],
[
3.8983354216319994,
1.3346385357512907,
2.264922118336809
],
[
0.8111514216319997,
1.3957668515624717,
-0.6325995755544012
],
[
2.2760325783679995,
4.126172238876235,
0.9997229672280068
],
[
3.7509656062079997,
4.435527169258885,
-0.82913405231716
],
[
5.093779507584,
0.8868465914210593,
0.4453156290828134
],
[
0.663781606208,
3.755688992682405,
-0.6168924974435327
],
[
2.423402393792,
1.025283605368642,
4.093779137881974
],
[
1.080588492416,
4.573964183206466,
2.8193294564820017
],
[
2.0065955075839996,
1.8435587958927036,
1.187006913699594
],
[
4.167772492416,
3.617251978734822,
2.0776381718652215
],
[
5.510586393792001,
1.7051217819451205,
3.881537583008348
]
] |
[
[
6.174368,
0,
3.780710003978923e-16
],
[
-3.3437822179484887e-16,
5.460810774627525,
-3.0783490925431
],
[
0,
0,
6.342994178107915
]
] |
[
3,
3,
3,
3,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.258111
| 4.4646
| 0
| 14
| 14
|
[
"Li",
"O",
"Y"
] |
mp-1185407
|
mp-1185407
|
LiPrAu2
|
# generated using pymatgen
data_LiPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03519849
_cell_length_b 5.03519849
_cell_length_c 5.03519849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPrAu2
_chemical_formula_sum 'Li1 Pr1 Au2'
_cell_volume 90.26820142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12084599
_cell_length_b 7.12084599
_cell_length_c 7.12084599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPrAu2
_chemical_formula_sum 'Li4 Pr4 Au8'
_cell_volume 361.07280473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9070732036246967,
2.055611175688723,
5.03519849
],
[
0,
0,
0
],
[
1.453536601812348,
1.027805587844361,
2.5175992449999995
],
[
4.360609805437044,
3.0834167635330854,
7.5527977349999995
]
] |
[
[
4.360609805437045,
0,
2.5175992450000004
],
[
1.4535366018123472,
4.111222351377448,
2.517599245
],
[
0,
0,
5.035198489999999
]
] |
[
3,
59,
79,
79
] |
[
1,
1,
1
] | -0.65209
| 0
| 0.015881
| 225
| 225
|
[
"Au",
"Li",
"Pr"
] |
mp-10106
|
mp-10106
|
Ca2As
|
# generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57127526
_cell_length_b 8.57127526
_cell_length_c 8.57127526
_cell_angle_alpha 149.06064757
_cell_angle_beta 149.06064757
_cell_angle_gamma 44.32204367
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2As
_chemical_formula_sum 'Ca4 As2'
_cell_volume 165.96074460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1
Ca Ca2 1 0.32078400 0.32078400 0.00000000 1
Ca Ca3 1 0.67921600 0.67921600 0.00000000 1
As As4 1 0.13439100 0.13439100 0.00000000 1
As As5 1 0.86560900 0.86560900 0.00000000 1
|
# generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57240400
_cell_length_b 4.57240400
_cell_length_c 15.87618599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2As
_chemical_formula_sum 'Ca8 As4'
_cell_volume 331.92148881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.67921600 1.0
Ca Ca3 1 0.50000000 0.50000000 0.82078400 1.0
Ca Ca4 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.17921600 1.0
Ca Ca7 1 0.00000000 0.00000000 0.32078400 1.0
As As8 1 0.00000000 0.00000000 0.86560900 1.0
As As9 1 0.50000000 0.50000000 0.63439100 1.0
As As10 1 0.50000000 0.50000000 0.36560900 1.0
As As11 1 0.00000000 0.00000000 0.13439100 1.0
|
[
[
4.237990245011313,
2.196904337273208,
-1.8293845742523753
],
[
2.2033769110491597,
8.879648604895514e-18,
-0.6097948580667686
],
[
1.3053428074434312,
1.4094635218556972,
4.716606190973913
],
[
2.763883860480877,
2.984345152690718,
1.4154896366548744
],
[
0.5468674411290158,
0.5904883415809674,
1.9760007438375204
],
[
3.522359226795292,
3.8033203329654484,
4.156095083791265
]
] |
[
[
4.406753822098319,
0,
-1.2195897161335372
],
[
-0.33752715417401136,
4.393808674546416,
-1.2195897162376768
],
[
0,
0,
8.57127526
]
] |
[
20,
20,
20,
20,
33,
33
] |
[
1,
1,
1
] | -0.939968
| 0
| 0.045211
| 139
| 139
|
[
"Ca",
"As"
] |
mp-755770
|
mp-755770
|
Ba2LaI7
|
# generated using pymatgen
data_Ba2LaI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34785320
_cell_length_b 10.34785320
_cell_length_c 11.73407310
_cell_angle_alpha 60.75588656
_cell_angle_beta 60.75588656
_cell_angle_gamma 53.36395573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaI7
_chemical_formula_sum 'Ba4 La2 I14'
_cell_volume 844.19099002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29543800 0.30706100 0.30665800 1
Ba Ba1 1 0.69293900 0.70456200 0.19334200 1
Ba Ba2 1 0.30706100 0.29543800 0.80665800 1
Ba Ba3 1 0.70456200 0.69293900 0.69334200 1
La La4 1 0.01339000 0.98661000 0.75000000 1
La La5 1 0.98661000 0.01339000 0.25000000 1
I I6 1 0.06858300 0.75549800 0.07895300 1
I I7 1 0.68080200 0.92575100 0.35248900 1
I I8 1 0.88218100 0.37699000 0.53813400 1
I I9 1 0.38080100 0.61919900 0.75000000 1
I I10 1 0.07424900 0.31919800 0.14751100 1
I I11 1 0.24450200 0.93141700 0.42104700 1
I I12 1 0.62301000 0.11781900 0.96186600 1
I I13 1 0.37699000 0.88218100 0.03813400 1
I I14 1 0.75549800 0.06858300 0.57895300 1
I I15 1 0.92575100 0.68080200 0.85248900 1
I I16 1 0.61919900 0.38080100 0.25000000 1
I I17 1 0.11781900 0.62301000 0.46186600 1
I I18 1 0.31919800 0.07424900 0.64751100 1
I I19 1 0.93141700 0.24450200 0.92104700 1
|
# generated using pymatgen
data_Ba2LaI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.49187600
_cell_length_b 9.29315800
_cell_length_c 11.73407310
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.14460520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaI7
_chemical_formula_sum 'Ba8 La4 I28'
_cell_volume 1688.38197962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69875050 0.00581150 0.30665800 1.0
Ba Ba1 1 0.80124950 0.50581150 0.19334200 1.0
Ba Ba2 1 0.19875050 0.49418850 0.80665800 1.0
Ba Ba3 1 0.30124950 0.99418850 0.69334200 1.0
Ba Ba4 1 0.19875050 0.50581150 0.30665800 1.0
Ba Ba5 1 0.30124950 0.00581150 0.19334200 1.0
Ba Ba6 1 0.69875050 0.99418850 0.80665800 1.0
Ba Ba7 1 0.80124950 0.49418850 0.69334200 1.0
La La8 1 0.00000000 0.98661000 0.75000000 1.0
La La9 1 0.00000000 0.01339000 0.25000000 1.0
La La10 1 0.50000000 0.48661000 0.75000000 1.0
La La11 1 0.50000000 0.51339000 0.25000000 1.0
I I12 1 0.58795950 0.34345750 0.07895300 1.0
I I13 1 0.69672350 0.62247450 0.35248900 1.0
I I14 1 0.87041450 0.24740450 0.53813400 1.0
I I15 1 0.00000000 0.61919900 0.75000000 1.0
I I16 1 0.80327650 0.12247450 0.14751100 1.0
I I17 1 0.91204050 0.84345750 0.42104700 1.0
I I18 1 0.12958550 0.24740450 0.96186600 1.0
I I19 1 0.87041450 0.75259550 0.03813400 1.0
I I20 1 0.08795950 0.15654250 0.57895300 1.0
I I21 1 0.19672350 0.87752550 0.85248900 1.0
I I22 1 0.00000000 0.38080100 0.25000000 1.0
I I23 1 0.12958550 0.75259550 0.46186600 1.0
I I24 1 0.30327650 0.37752550 0.64751100 1.0
I I25 1 0.41204050 0.65654250 0.92104700 1.0
I I26 1 0.08795950 0.84345750 0.07895300 1.0
I I27 1 0.19672350 0.12247450 0.35248900 1.0
I I28 1 0.37041450 0.74740450 0.53813400 1.0
I I29 1 0.50000000 0.11919900 0.75000000 1.0
I I30 1 0.30327650 0.62247450 0.14751100 1.0
I I31 1 0.41204050 0.34345750 0.42104700 1.0
I I32 1 0.62958550 0.74740450 0.96186600 1.0
I I33 1 0.37041450 0.25259550 0.03813400 1.0
I I34 1 0.58795950 0.65654250 0.57895300 1.0
I I35 1 0.69672350 0.37752550 0.85248900 1.0
I I36 1 0.50000000 0.88080100 0.25000000 1.0
I I37 1 0.62958550 0.25259550 0.46186600 1.0
I I38 1 0.80327650 0.87752550 0.64751100 1.0
I I39 1 0.91204050 0.15654250 0.92104700 1.0
|
[
[
2.885964775223655,
0.807106597639444,
5.010935820983066
],
[
7.258469827187525,
3.635209253000909,
6.620331135451698
],
[
4.373274840360596,
5.249422448279795,
12.707888688450497
],
[
8.745779892324464,
8.07752510364126,
14.317284002919127
],
[
9.139990340958152,
2.221157925320176,
13.279633286338287
],
[
2.4917543265899695,
6.663473775960528,
6.048586537563906
],
[
6.699362689857635,
0.8615071975463846,
4.203893731329154
],
[
7.962162456882902,
0.36389674522105353,
7.692334594475104
],
[
3.8323111149344586,
1.8008704226910928,
8.355108543405645
],
[
6.031526898770774,
2.221157925320176,
11.86696197001594
],
[
4.156315767281062,
4.0784191054192975,
4.836055604193094
],
[
9.158348038749002,
3.5808086530939662,
10.023826892910739
],
[
1.939643008093613,
2.641445427949261,
12.51976422115022
],
[
9.692101659454508,
6.2431862733314425,
6.808455602751973
],
[
2.4733966287991183,
5.303823048186735,
9.304392930991455
],
[
7.475428900267058,
4.806212595861405,
14.4921642197091
],
[
5.600217768777347,
6.663473775960528,
7.461257853886252
],
[
7.799433552613661,
7.083761278589611,
10.973111280496546
],
[
3.6695822106652183,
8.52073495605965,
11.63588522942709
],
[
4.932381977690485,
8.023124503734318,
15.124326092573037
]
] |
[
[
8.460452850315798,
0,
3.844934736092134
],
[
3.1712918172323215,
8.884631701280703,
4.2525631789902345
],
[
0,
0,
11.230721908819824
]
] |
[
56,
56,
56,
56,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.898843
| 1.8583
| 0.063973
| 15
| 15
|
[
"Ba",
"I",
"La"
] |
mp-1245565
|
mp-1245565
|
Mg3FeN3
|
# generated using pymatgen
data_Mg3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31737310
_cell_length_b 6.13336319
_cell_length_c 4.33643800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.09276915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3FeN3
_chemical_formula_sum 'Mg6 Fe2 N6'
_cell_volume 164.88367257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86671600 0.60463000 0.25000000 1
Mg Mg1 1 0.88503100 0.09465400 0.25000000 1
Mg Mg2 1 0.37100100 0.18878400 0.25000000 1
Mg Mg3 1 0.13328400 0.39537000 0.75000000 1
Mg Mg4 1 0.11496900 0.90534600 0.75000000 1
Mg Mg5 1 0.62899900 0.81121600 0.75000000 1
Fe Fe6 1 0.68210300 0.30195900 0.75000000 1
Fe Fe7 1 0.31789700 0.69804100 0.25000000 1
N N8 1 0.85056500 0.57977900 0.75000000 1
N N9 1 0.87094800 0.11137100 0.75000000 1
N N10 1 0.39912800 0.19334400 0.75000000 1
N N11 1 0.14943500 0.42022100 0.25000000 1
N N12 1 0.12905200 0.88862900 0.25000000 1
N N13 1 0.60087200 0.80665600 0.25000000 1
|
# generated using pymatgen
data_Mg3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13336319
_cell_length_b 4.33643800
_cell_length_c 6.31737310
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.09276915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3FeN3
_chemical_formula_sum 'Mg6 Fe2 N6'
_cell_volume 164.88367260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60463000 0.75000000 0.86671600 1.0
Mg Mg1 1 0.09465400 0.75000000 0.88503100 1.0
Mg Mg2 1 0.18878400 0.75000000 0.37100100 1.0
Mg Mg3 1 0.39537000 0.25000000 0.13328400 1.0
Mg Mg4 1 0.90534600 0.25000000 0.11496900 1.0
Mg Mg5 1 0.81121600 0.25000000 0.62899900 1.0
Fe Fe6 1 0.30195900 0.25000000 0.68210300 1.0
Fe Fe7 1 0.69804100 0.75000000 0.31789700 1.0
N N8 1 0.57977900 0.25000000 0.85056500 1.0
N N9 1 0.11137100 0.25000000 0.87094800 1.0
N N10 1 0.19334400 0.25000000 0.39912800 1.0
N N11 1 0.42022100 0.75000000 0.14943500 1.0
N N12 1 0.88862900 0.75000000 0.12905200 1.0
N N13 1 0.80665600 0.75000000 0.60087200 1.0
|
[
[
3.2523284999999995,
3.639130886113375,
4.761876181438044
],
[
3.2523285,
0.5697009657049359,
5.479374809367108
],
[
3.2523285,
1.136248094213035,
2.1209776370018414
],
[
1.0841094999999998,
2.37964239029265,
0.3754493484751986
],
[
1.0841094999999996,
5.449072310701089,
-0.3420492794538657
],
[
1.0841094999999998,
4.88252518219299,
3.016347892911401
],
[
1.0841094999999998,
1.8174227597702866,
3.9527731594134723
],
[
3.2523284999999995,
4.201350516635738,
1.1845523704997696
],
[
1.0841094999999998,
3.489558351421409,
4.689169650664169
],
[
1.0841095,
0.6703167985666154,
5.370680388770667
],
[
1.0841095,
1.1636937003534464,
2.2932853732659457
],
[
3.2523285,
2.529214924984616,
0.44815587924907274
],
[
3.2523284999999995,
5.3484564778394095,
-0.23335485885742516
],
[
3.2523284999999995,
4.855079576052579,
2.8440401566472957
]
] |
[
[
4.336438,
0,
2.6553024582004754e-16
],
[
-3.685435713872133e-16,
6.018773276406025,
-1.1800475700867576
],
[
0,
0,
6.3173731
]
] |
[
12,
12,
12,
12,
12,
12,
26,
26,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.653194
| 0.008
| 0.076362
| 11
| 11
|
[
"Fe",
"Mg",
"N"
] |
mp-1076964
|
mp-1076964
|
GdTe2
|
# generated using pymatgen
data_GdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41607900
_cell_length_b 4.41607900
_cell_length_c 8.93346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTe2
_chemical_formula_sum 'Gd2 Te4'
_cell_volume 174.21821492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.72611800 1
Gd Gd1 1 0.50000000 0.00000000 0.27388200 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.36875800 1
Te Te5 1 0.50000000 0.00000000 0.63124200 1
|
# generated using pymatgen
data_GdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41607900
_cell_length_b 4.41607900
_cell_length_c 8.93346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTe2
_chemical_formula_sum 'Gd2 Te4'
_cell_volume 174.21821492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.72611800 1.0
Gd Gd1 1 0.50000000 0.00000000 0.27388200 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.36875800 1.0
Te Te5 1 0.50000000 0.00000000 0.63124200 1.0
|
[
[
-1.352034253032961e-16,
2.2080395,
6.486749012752001
],
[
2.2080395,
0,
2.4467149872480003
],
[
0,
0,
0
],
[
2.2080395,
2.2080395,
2.704068506065922e-16
],
[
-1.352034253032961e-16,
2.2080395,
3.2942863177120003
],
[
2.2080395,
0,
5.639177682288
]
] |
[
[
4.416079,
0,
2.704068506065922e-16
],
[
-2.704068506065922e-16,
4.416079,
2.704068506065922e-16
],
[
0,
0,
8.933464
]
] |
[
64,
64,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.500197
| 0
| 0
| 129
| 129
|
[
"Gd",
"Te"
] |
mp-5048
|
mp-5048
|
LiGaTe2
|
# generated using pymatgen
data_LiGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52258797
_cell_length_b 7.52258797
_cell_length_c 7.52258797
_cell_angle_alpha 129.57863806
_cell_angle_beta 129.57863806
_cell_angle_gamma 74.08128531
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaTe2
_chemical_formula_sum 'Li2 Ga2 Te4'
_cell_volume 246.59893833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.63969100 0.62500000 0.51469100 1
Te Te5 1 0.37500000 0.88969100 0.01469100 1
Te Te6 1 0.87500000 0.36030900 0.98530900 1
Te Te7 1 0.11030900 0.12500000 0.48530900 1
|
# generated using pymatgen
data_LiGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40846200
_cell_length_b 6.40846200
_cell_length_c 12.00918601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaTe2
_chemical_formula_sum 'Li4 Ga4 Te8'
_cell_volume 493.19787756
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.50000000 0.75000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1.0
Te Te8 1 0.75000000 0.76469100 0.87500000 1.0
Te Te9 1 0.23530900 0.75000000 0.12500000 1.0
Te Te10 1 0.76469100 0.25000000 0.12500000 1.0
Te Te11 1 0.25000000 0.23530900 0.87500000 1.0
Te Te12 1 0.25000000 0.26469100 0.37500000 1.0
Te Te13 1 0.73530900 0.25000000 0.62500000 1.0
Te Te14 1 0.26469100 0.75000000 0.62500000 1.0
Te Te15 1 0.75000000 0.73530900 0.37500000 1.0
|
[
[
2.2564668061408955,
2.826914337185496,
-2.729671319197924
],
[
0.485679695907459,
4.240371505778244,
1.0316226657685736
],
[
0,
0,
0
],
[
4.027253916374331,
1.4134571685927477,
1.0316226658355792
],
[
3.5483162355610025,
0.7067285842963738,
3.5545858867857083
],
[
1.7112296176295343,
2.0371253558339375,
-0.12650489554712174
],
[
3.929937397722704,
5.030160487129802,
-2.9363794174476885
],
[
-0.16361602634965947,
3.53364292148187,
3.6347890894174073
]
] |
[
[
5.798041026607768,
0,
-2.7296713191309188
],
[
-1.2851074143259773,
5.653828674370992,
-2.7296713192649293
],
[
0,
0,
7.522587970000001
]
] |
[
3,
3,
31,
31,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.839713
| 1.9666
| 0
| 122
| 122
|
[
"Li",
"Ga",
"Te"
] |
mp-849732
|
mp-849732
|
LiSb(TeO4)3
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55636300
_cell_length_b 4.90685500
_cell_length_c 5.23705670
_cell_angle_alpha 89.43713739
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 219.86633913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71915600 0.00000000 0.00000000 1
Sb Sb1 1 0.10306800 0.00000000 0.00000000 1
Te Te2 1 0.40993100 0.50000000 0.00000000 1
Te Te3 1 0.92440400 0.00000000 0.50000000 1
Te Te4 1 0.60280800 0.50000000 0.50000000 1
O O5 1 0.26113600 0.25339200 0.14410600 1
O O6 1 0.58224800 0.28664500 0.18255200 1
O O7 1 0.92021800 0.20264100 0.18239400 1
O O8 1 0.43943300 0.71202200 0.31304100 1
O O9 1 0.08089200 0.78278200 0.32262400 1
O O10 1 0.75447800 0.75824700 0.35730000 1
O O11 1 0.75447800 0.24175300 0.64270000 1
O O12 1 0.08089200 0.21721800 0.67737600 1
O O13 1 0.43943300 0.28797800 0.68695900 1
O O14 1 0.92021800 0.79735900 0.81760600 1
O O15 1 0.58224800 0.71335500 0.81744800 1
O O16 1 0.26113600 0.74660800 0.85589400 1
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90685500
_cell_length_b 8.55636300
_cell_length_c 5.23705670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.56286261
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 219.86633894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28084400 0.00000000 1.0
Sb Sb1 1 0.00000000 0.89693200 0.00000000 1.0
Te Te2 1 0.50000000 0.59006900 0.00000000 1.0
Te Te3 1 0.00000000 0.07559600 0.50000000 1.0
Te Te4 1 0.50000000 0.39719200 0.50000000 1.0
O O5 1 0.74660800 0.73886400 0.14410600 1.0
O O6 1 0.71335500 0.41775200 0.18255200 1.0
O O7 1 0.79735900 0.07978200 0.18239400 1.0
O O8 1 0.28797800 0.56056700 0.31304100 1.0
O O9 1 0.21721800 0.91910800 0.32262400 1.0
O O10 1 0.24175300 0.24552200 0.35730000 1.0
O O11 1 0.75824700 0.24552200 0.64270000 1.0
O O12 1 0.78278200 0.91910800 0.67737600 1.0
O O13 1 0.71202200 0.56056700 0.68695900 1.0
O O14 1 0.20264100 0.07978200 0.81760600 1.0
O O15 1 0.28664500 0.41775200 0.81744800 1.0
O O16 1 0.25339200 0.73886400 0.85589400 1.0
|
[
[
-4.011322284193176e-34,
4.083135734150926e-32,
2.403003210372
],
[
-9.485143536926909e-36,
9.654953099079351e-34,
7.674475778315999
],
[
2.4534275,
3.501560803415956e-18,
5.048844559047
],
[
-0.02572350018711575,
2.6184019976489186,
0.6468268173480001
],
[
2.427703999812884,
2.618401997648918,
3.398518932696
],
[
3.6560833764040708,
0.7546548765463902,
6.3219885916319996
],
[
3.490937795712683,
0.9559890429496107,
3.574437755976
],
[
3.9031413717587427,
0.9551616279183537,
0.6826437528660004
],
[
1.3969612687458501,
1.6393343594920302,
4.796414737821
],
[
1.0492591923412646,
1.6895186521789696,
7.864221684204
],
[
1.1678649035812871,
1.8711100675199173,
2.100775356486001
],
[
3.6875430960444815,
3.36569392777792,
2.100775356486001
],
[
3.8061488072845044,
3.5472853431188676,
7.864221684204
],
[
3.458446730879918,
3.597469635805807,
4.796414737821
],
[
0.9522666278670259,
4.281642367379483,
0.6826437528660004
],
[
1.3644702039130856,
4.280814952348226,
3.574437755976
],
[
1.1993246232216974,
4.4821491187514475,
6.321988591632
]
] |
[
[
4.906855,
0,
3.004582134815093e-16
],
[
-0.0514470003742315,
5.236803995297837,
3.2067723623041004e-16
],
[
0,
0,
8.556363
]
] |
[
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.562548
| 1.3328
| 0.008126
| 3
| 3
|
[
"Li",
"O",
"Sb",
"Te"
] |
mp-752643
|
mp-752643
|
NaTi2O4
|
# generated using pymatgen
data_NaTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16467995
_cell_length_b 6.16467995
_cell_length_c 6.16467995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2O4
_chemical_formula_sum 'Na2 Ti4 O8'
_cell_volume 165.65959922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.12500000 0.12500000 0.62500000 1
Ti Ti3 1 0.12500000 0.62500000 0.12500000 1
Ti Ti4 1 0.62500000 0.12500000 0.12500000 1
Ti Ti5 1 0.12500000 0.12500000 0.12500000 1
O O6 1 0.32012100 0.89329300 0.89329300 1
O O7 1 0.89329300 0.89329300 0.89329300 1
O O8 1 0.89329300 0.32012100 0.89329300 1
O O9 1 0.89329300 0.89329300 0.32012100 1
O O10 1 0.35670700 0.92987900 0.35670700 1
O O11 1 0.35670700 0.35670700 0.92987900 1
O O12 1 0.92987900 0.35670700 0.35670700 1
O O13 1 0.35670700 0.35670700 0.35670700 1
|
# generated using pymatgen
data_NaTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71817399
_cell_length_b 8.71817399
_cell_length_c 8.71817399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2O4
_chemical_formula_sum 'Na8 Ti16 O32'
_cell_volume 662.63839526
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.25000000 0.75000000 0.75000000 1.0
Na Na3 1 0.50000000 0.00000000 0.50000000 1.0
Na Na4 1 0.75000000 0.25000000 0.75000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.75000000 0.75000000 0.25000000 1.0
Na Na7 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti8 1 0.12500000 0.37500000 0.87500000 1.0
Ti Ti9 1 0.37500000 0.37500000 0.62500000 1.0
Ti Ti10 1 0.37500000 0.12500000 0.87500000 1.0
Ti Ti11 1 0.12500000 0.12500000 0.62500000 1.0
Ti Ti12 1 0.12500000 0.87500000 0.37500000 1.0
Ti Ti13 1 0.37500000 0.87500000 0.12500000 1.0
Ti Ti14 1 0.37500000 0.62500000 0.37500000 1.0
Ti Ti15 1 0.12500000 0.62500000 0.12500000 1.0
Ti Ti16 1 0.62500000 0.37500000 0.37500000 1.0
Ti Ti17 1 0.87500000 0.37500000 0.12500000 1.0
Ti Ti18 1 0.87500000 0.12500000 0.37500000 1.0
Ti Ti19 1 0.62500000 0.12500000 0.12500000 1.0
Ti Ti20 1 0.62500000 0.87500000 0.87500000 1.0
Ti Ti21 1 0.87500000 0.87500000 0.62500000 1.0
Ti Ti22 1 0.87500000 0.62500000 0.87500000 1.0
Ti Ti23 1 0.62500000 0.62500000 0.62500000 1.0
O O24 1 0.10670700 0.39329300 0.10670700 1.0
O O25 1 0.39329300 0.39329300 0.39329300 1.0
O O26 1 0.10670700 0.10670700 0.39329300 1.0
O O27 1 0.39329300 0.10670700 0.10670700 1.0
O O28 1 0.14329300 0.14329300 0.85670700 1.0
O O29 1 0.35670700 0.64329300 0.14329300 1.0
O O30 1 0.14329300 0.85670700 0.14329300 1.0
O O31 1 0.35670700 0.35670700 0.85670700 1.0
O O32 1 0.10670700 0.89329300 0.60670700 1.0
O O33 1 0.39329300 0.89329300 0.89329300 1.0
O O34 1 0.10670700 0.60670700 0.89329300 1.0
O O35 1 0.39329300 0.60670700 0.60670700 1.0
O O36 1 0.14329300 0.64329300 0.35670700 1.0
O O37 1 0.35670700 0.14329300 0.64329300 1.0
O O38 1 0.14329300 0.35670700 0.64329300 1.0
O O39 1 0.35670700 0.85670700 0.35670700 1.0
O O40 1 0.60670700 0.39329300 0.60670700 1.0
O O41 1 0.89329300 0.39329300 0.89329300 1.0
O O42 1 0.60670700 0.10670700 0.89329300 1.0
O O43 1 0.89329300 0.10670700 0.60670700 1.0
O O44 1 0.64329300 0.14329300 0.35670700 1.0
O O45 1 0.85670700 0.64329300 0.64329300 1.0
O O46 1 0.64329300 0.85670700 0.64329300 1.0
O O47 1 0.85670700 0.35670700 0.35670700 1.0
O O48 1 0.60670700 0.89329300 0.10670700 1.0
O O49 1 0.89329300 0.89329300 0.39329300 1.0
O O50 1 0.60670700 0.60670700 0.39329300 1.0
O O51 1 0.89329300 0.60670700 0.10670700 1.0
O O52 1 0.64329300 0.64329300 0.85670700 1.0
O O53 1 0.85670700 0.14329300 0.14329300 1.0
O O54 1 0.64329300 0.35670700 0.14329300 1.0
O O55 1 0.85670700 0.85670700 0.85670700 1.0
|
[
[
1.7795898143001943,
1.2583600254221752,
3.082339975
],
[
3.559179628600389,
2.5167200508443526,
6.16467995
],
[
5.338769442900584,
1.8875400381332645,
9.247019925000002
],
[
6.22856435005068,
4.404260088977616,
10.788189912500002
],
[
6.228564350050681,
4.404260088977617,
7.705849937500001
],
[
3.559179628600389,
4.404260088977617,
9.247019925000002
],
[
0.7595787612581236,
0.5371032929308955,
4.849050943150699
],
[
3.8196119203843373,
0.5371032929308966,
3.082339975000003
],
[
0.7595787612581236,
0.5371032929308955,
1.3156290068493
],
[
1.779589814300195,
3.4221302228960147,
3.0823399750000022
],
[
4.5791906816424595,
3.2379767833356317,
7.931390918150702
],
[
3.5591796286003894,
0.3529498533705131,
6.164679950000001
],
[
4.57919068164246,
3.2379767833356317,
4.397968981849302
],
[
1.5191575225162461,
3.237976783335632,
6.16467995
]
] |
[
[
5.338769442900584,
0,
3.0823399750000013
],
[
1.7795898143001945,
5.033440101688705,
3.082339975000001
],
[
0,
0,
6.16467995
]
] |
[
11,
11,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.13038
| 0
| 0.009291
| 227
| 227
|
[
"Na",
"O",
"Ti"
] |
mp-7283
|
mp-7283
|
LaB4
|
# generated using pymatgen
data_LaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31065600
_cell_length_b 7.31065600
_cell_length_c 4.18269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB4
_chemical_formula_sum 'La4 B16'
_cell_volume 223.54702515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18395500 0.68395500 0.00000000 1
La La1 1 0.68395500 0.81604500 0.00000000 1
La La2 1 0.31604500 0.18395500 0.00000000 1
La La3 1 0.81604500 0.31604500 0.00000000 1
B B4 1 0.32647800 0.46090200 0.50000000 1
B B5 1 0.67352200 0.53909800 0.50000000 1
B B6 1 0.53909800 0.32647800 0.50000000 1
B B7 1 0.46090200 0.67352200 0.50000000 1
B B8 1 0.00000000 0.00000000 0.20583200 1
B B9 1 0.50000000 0.50000000 0.79416800 1
B B10 1 0.00000000 0.00000000 0.79416800 1
B B11 1 0.50000000 0.50000000 0.20583200 1
B B12 1 0.58886600 0.08886600 0.50000000 1
B B13 1 0.08886600 0.41113400 0.50000000 1
B B14 1 0.91113400 0.58886600 0.50000000 1
B B15 1 0.41113400 0.91113400 0.50000000 1
B B16 1 0.03909800 0.17352200 0.50000000 1
B B17 1 0.17352200 0.96090200 0.50000000 1
B B18 1 0.82647800 0.03909800 0.50000000 1
B B19 1 0.96090200 0.82647800 0.50000000 1
|
# generated using pymatgen
data_LaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31065600
_cell_length_b 7.31065600
_cell_length_c 4.18269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB4
_chemical_formula_sum 'La4 B16'
_cell_volume 223.54702515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68395500 0.18395500 0.00000000 1.0
La La1 1 0.81604500 0.68395500 0.00000000 1.0
La La2 1 0.18395500 0.31604500 0.00000000 1.0
La La3 1 0.31604500 0.81604500 0.00000000 1.0
B B4 1 0.46090200 0.32647800 0.50000000 1.0
B B5 1 0.53909800 0.67352200 0.50000000 1.0
B B6 1 0.32647800 0.53909800 0.50000000 1.0
B B7 1 0.67352200 0.46090200 0.50000000 1.0
B B8 1 0.00000000 0.00000000 0.20583200 1.0
B B9 1 0.50000000 0.50000000 0.79416800 1.0
B B10 1 0.00000000 0.00000000 0.79416800 1.0
B B11 1 0.50000000 0.50000000 0.20583200 1.0
B B12 1 0.08886600 0.58886600 0.50000000 1.0
B B13 1 0.41113400 0.08886600 0.50000000 1.0
B B14 1 0.58886600 0.91113400 0.50000000 1.0
B B15 1 0.91113400 0.41113400 0.50000000 1.0
B B16 1 0.17352200 0.03909800 0.50000000 1.0
B B17 1 0.96090200 0.17352200 0.50000000 1.0
B B18 1 0.03909800 0.82647800 0.50000000 1.0
B B19 1 0.82647800 0.96090200 0.50000000 1.0
|
[
[
4.182695,
1.3448317244800003,
5.0001597244800005
],
[
4.182695,
5.00015972448,
5.96582427552
],
[
4.182695,
2.3104962755200007,
1.3448317244800005
],
[
4.182695,
5.96582427552,
2.310496275520001
],
[
2.0913475,
2.3867683495680003,
3.369495971712
],
[
2.091347499999999,
4.9238876504319995,
3.941160028288
],
[
2.0913474999999995,
3.9411600282879995,
2.3867683495680003
],
[
2.0913474999999995,
3.369495971712,
4.9238876504319995
],
[
0.8609324772399998,
0,
5.271691012669836e-17
],
[
3.3217625227599994,
3.655328,
3.6553280000000004
],
[
3.32176252276,
0,
2.0339929205128353e-16
],
[
0.8609324772399995,
3.655328,
3.6553280000000004
],
[
2.0913474999999995,
4.304996756096,
0.6496687560960004
],
[
2.0913475,
0.6496687560959998,
3.005659243904
],
[
2.0913474999999995,
6.660987243904,
4.304996756096
],
[
2.0913474999999995,
3.0056592439039997,
6.6609872439040005
],
[
2.0913474999999995,
0.28583202828800003,
1.2685596504320003
],
[
2.0913474999999995,
1.268559650432,
7.024823971712
],
[
2.0913474999999995,
6.042096349568,
0.2858320282880005
],
[
2.0913474999999995,
7.024823971712,
6.042096349568001
]
] |
[
[
4.182695,
0,
2.561162021779819e-16
],
[
-4.476485735033696e-16,
7.310656,
4.476485735033696e-16
],
[
0,
0,
7.310656
]
] |
[
57,
57,
57,
57,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.564821
| 0
| 0
| 127
| 127
|
[
"La",
"B"
] |
mp-1185819
|
mp-1185819
|
Mg5Sc
|
# generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57028807
_cell_length_b 5.57028807
_cell_length_c 5.14913500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000088
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sc
_chemical_formula_sum 'Mg5 Sc1'
_cell_volume 138.36307899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65752600 0.00000000 1
Mg Mg1 1 0.33333300 0.66666700 0.50000000 1
Mg Mg2 1 0.65752600 0.00000000 0.00000000 1
Mg Mg3 1 0.66666700 0.33333300 0.50000000 1
Mg Mg4 1 0.34247400 0.34247400 0.00000000 1
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57028807
_cell_length_b 5.57028807
_cell_length_c 5.14913500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sc
_chemical_formula_sum 'Mg5 Sc1'
_cell_volume 138.36308001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65752600 0.00000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.50000000 1.0
Mg Mg2 1 0.65752600 0.00000000 0.00000000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.50000000 1.0
Mg Mg4 1 0.34247400 0.34247400 0.00000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
5.149135000000002,
4.824010932240649,
0.8774652726063109
],
[
2.5745675000000015,
3.2160072881604322,
4.939432711791891e-8
],
[
6.325171915533131e-16,
1.6520983200081836,
0.9538394436169988
],
[
2.5745675000000006,
1.6080036440802163,
2.7851440596971635
],
[
1.214388534292483e-15,
3.171912612232465,
-1.8313045680403284
],
[
2.5745675,
0,
1.5764679240319017e-16
]
] |
[
[
5.149135,
0,
3.1529358480638034e-16
],
[
1.846905725845796e-15,
4.824010932240649,
-2.7851439609085094
],
[
0,
0,
5.570288069999999
]
] |
[
12,
12,
12,
12,
12,
21
] |
[
1,
1,
1
] | 0.015999
| 0
| 0.05071
| 189
| 189
|
[
"Mg",
"Sc"
] |
mp-862758
|
mp-862758
|
PrMgHg2
|
# generated using pymatgen
data_PrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21809166
_cell_length_b 5.21809166
_cell_length_c 5.21809166
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgHg2
_chemical_formula_sum 'Pr1 Mg1 Hg2'
_cell_volume 100.46623186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37949600
_cell_length_b 7.37949600
_cell_length_c 7.37949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgHg2
_chemical_formula_sum 'Pr4 Mg4 Hg8'
_cell_volume 401.86492668
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0126666245571414,
2.1302769996787405,
5.21809166
],
[
4.518999936835712,
3.195415499518111,
7.82713749
],
[
1.5063333122785703,
1.0651384998393703,
2.6090458299999995
]
] |
[
[
4.518999936835711,
0,
2.6090458300000003
],
[
1.5063333122785703,
4.260553999357481,
2.60904583
],
[
0,
0,
5.218091659999999
]
] |
[
59,
12,
80,
80
] |
[
1,
1,
1
] | -0.469343
| 0
| 0
| 225
| 225
|
[
"Hg",
"Mg",
"Pr"
] |
mp-1102191
|
mp-1102191
|
DyAlAu
|
# generated using pymatgen
data_DyAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46868300
_cell_length_b 7.21289700
_cell_length_c 7.79687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlAu
_chemical_formula_sum 'Dy4 Al4 Au4'
_cell_volume 251.31001389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00921300 0.30565200 1
Dy Dy1 1 0.25000000 0.50921300 0.19434800 1
Dy Dy2 1 0.75000000 0.99078700 0.69434800 1
Dy Dy3 1 0.75000000 0.49078700 0.80565200 1
Al Al4 1 0.25000000 0.16859100 0.92367300 1
Al Al5 1 0.25000000 0.66859100 0.57632700 1
Al Al6 1 0.75000000 0.83140900 0.07632700 1
Al Al7 1 0.75000000 0.33140900 0.42367300 1
Au Au8 1 0.25000000 0.28541700 0.59780800 1
Au Au9 1 0.25000000 0.78541700 0.90219200 1
Au Au10 1 0.75000000 0.71458300 0.40219200 1
Au Au11 1 0.75000000 0.21458300 0.09780800 1
|
# generated using pymatgen
data_DyAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46868300
_cell_length_b 7.21289700
_cell_length_c 7.79687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAlAu
_chemical_formula_sum 'Dy4 Al4 Au4'
_cell_volume 251.31001389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00921300 0.69434800 1.0
Dy Dy1 1 0.25000000 0.50921300 0.80565200 1.0
Dy Dy2 1 0.75000000 0.99078700 0.30565200 1.0
Dy Dy3 1 0.75000000 0.49078700 0.19434800 1.0
Al Al4 1 0.25000000 0.16859100 0.07632700 1.0
Al Al5 1 0.25000000 0.66859100 0.42367300 1.0
Al Al6 1 0.75000000 0.83140900 0.92367300 1.0
Al Al7 1 0.75000000 0.33140900 0.57632700 1.0
Au Au8 1 0.25000000 0.28541700 0.40219200 1.0
Au Au9 1 0.25000000 0.78541700 0.09780800 1.0
Au Au10 1 0.75000000 0.71458300 0.59780800 1.0
Au Au11 1 0.75000000 0.21458300 0.90219200 1.0
|
[
[
1.11717075,
0.06645242006100001,
2.383130131848
],
[
1.1171707499999999,
3.672900920061,
1.515306868152
],
[
3.35151225,
7.146444579939,
5.413743868152
],
[
3.3515122500000003,
3.539996079939,
6.281567131848001
],
[
1.11717075,
1.216029518127,
7.201761998202
],
[
1.1171707499999999,
4.822478018127001,
4.493549001798001
],
[
3.35151225,
5.996867481872999,
0.5951120017980006
],
[
3.3515122500000003,
2.390418981873,
3.3033249982020005
],
[
1.1171707499999999,
2.0586834230489997,
4.661033652192
],
[
1.1171707499999997,
5.6651319230490005,
7.0342773478080005
],
[
3.35151225,
5.154213576950999,
3.1358403478080006
],
[
3.3515122500000003,
1.5477650769509999,
0.7625966521920003
]
] |
[
[
4.468683,
0,
2.736279166177096e-16
],
[
-4.416625611814773e-16,
7.212897,
4.416625611814773e-16
],
[
0,
0,
7.796874
]
] |
[
66,
66,
66,
66,
13,
13,
13,
13,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.794655
| 0
| 0
| 62
| 62
|
[
"Al",
"Au",
"Dy"
] |
mp-8232
|
mp-8232
|
BaZrF6
|
# generated using pymatgen
data_BaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95830309
_cell_length_b 6.95830309
_cell_length_c 5.61354300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.99703437
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrF6
_chemical_formula_sum 'Ba2 Zr2 F12'
_cell_volume 252.01052505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.55559800 1
Ba Ba1 1 0.75000000 0.25000000 0.44440200 1
Zr Zr2 1 0.75000000 0.75000000 0.00000000 1
Zr Zr3 1 0.25000000 0.25000000 0.00000000 1
F F4 1 0.18132700 0.43194000 0.25046600 1
F F5 1 0.31867300 0.06806000 0.25046600 1
F F6 1 0.43194000 0.18132700 0.74953400 1
F F7 1 0.06806000 0.31867300 0.74953400 1
F F8 1 0.57010300 0.42989700 0.14993000 1
F F9 1 0.92989700 0.07010300 0.14993000 1
F F10 1 0.42989700 0.57010300 0.85007000 1
F F11 1 0.07010300 0.92989700 0.85007000 1
F F12 1 0.93194000 0.68132700 0.25046600 1
F F13 1 0.56806000 0.81867300 0.25046600 1
F F14 1 0.68132700 0.93194000 0.74953400 1
F F15 1 0.81867300 0.56806000 0.74953400 1
|
# generated using pymatgen
data_BaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78236600
_cell_length_b 11.53718800
_cell_length_c 5.61354300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrF6
_chemical_formula_sum 'Ba4 Zr4 F24'
_cell_volume 504.02105027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.55559800 1.0
Ba Ba1 1 0.50000000 0.75000000 0.44440200 1.0
Ba Ba2 1 0.00000000 0.75000000 0.55559800 1.0
Ba Ba3 1 0.00000000 0.25000000 0.44440200 1.0
Zr Zr4 1 0.75000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.25000000 0.00000000 0.00000000 1.0
Zr Zr6 1 0.25000000 0.50000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.50000000 0.00000000 1.0
F F8 1 0.30663350 0.12530650 0.25046600 1.0
F F9 1 0.19336650 0.87469350 0.25046600 1.0
F F10 1 0.30663350 0.87469350 0.74953400 1.0
F F11 1 0.19336650 0.12530650 0.74953400 1.0
F F12 1 0.50000000 0.92989700 0.14993000 1.0
F F13 1 0.50000000 0.57010300 0.14993000 1.0
F F14 1 0.50000000 0.07010300 0.85007000 1.0
F F15 1 0.50000000 0.42989700 0.85007000 1.0
F F16 1 0.80663350 0.87469350 0.25046600 1.0
F F17 1 0.69336650 0.12530650 0.25046600 1.0
F F18 1 0.80663350 0.12530650 0.74953400 1.0
F F19 1 0.69336650 0.87469350 0.74953400 1.0
F F20 1 0.80663350 0.62530650 0.25046600 1.0
F F21 1 0.69336650 0.37469350 0.25046600 1.0
F F22 1 0.80663350 0.37469350 0.74953400 1.0
F F23 1 0.69336650 0.62530650 0.74953400 1.0
F F24 1 0.00000000 0.42989700 0.14993000 1.0
F F25 1 0.00000000 0.07010300 0.14993000 1.0
F F26 1 0.00000000 0.57010300 0.85007000 1.0
F F27 1 0.00000000 0.92989700 0.85007000 1.0
F F28 1 0.30663350 0.37469350 0.25046600 1.0
F F29 1 0.19336650 0.62530650 0.25046600 1.0
F F30 1 0.30663350 0.62530650 0.74953400 1.0
F F31 1 0.19336650 0.37469350 0.74953400 1.0
|
[
[
2.4946697362859993,
4.838820892936052,
-0.2151434350861643
],
[
3.1188732637139998,
1.6129402976453509,
4.567154248304612
],
[
5.613543,
4.838820892936052,
3.2640081099138354
],
[
5.613543,
1.6129402976453509,
1.088002703304612
],
[
4.207541338962,
2.7867737286597314,
0.13596633836740635
],
[
4.207541338962,
0.43910686663097026,
2.0400390682418177
],
[
1.4060016610379993,
1.169878501404554,
2.5329782770226315
],
[
1.406001661037999,
2.0560020938861476,
-0.3569728704134077
],
[
4.77190449801,
2.7735927805473732,
2.8465122356067116
],
[
4.77190449801,
0.45228781474332813,
6.287796261002514
],
[
0.8416385019899998,
3.67816841003403,
1.5054985776117364
],
[
0.8416385019899997,
5.999473375838075,
-1.935785447784066
],
[
4.207541338962,
4.395759096695256,
4.708983683631856
],
[
4.207541338962,
5.28188268917685,
1.8190325361958162
],
[
1.4060016610379993,
6.012654323950433,
2.31197174497663
],
[
1.4060016610379995,
3.664987461921672,
4.216044474851041
]
] |
[
[
5.613543,
0,
3.437303733413015e-16
],
[
-3.9505643454543163e-16,
6.451761190581403,
-2.6062922767815526
],
[
0,
0,
6.95830309
]
] |
[
56,
56,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.130538
| 6.2672
| 0
| 67
| 67
|
[
"Ba",
"F",
"Zr"
] |
mp-1216442
|
mp-1216442
|
UAlFe
|
# generated using pymatgen
data_UAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29170852
_cell_length_b 5.22690410
_cell_length_c 8.04636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.59607528
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlFe
_chemical_formula_sum 'U4 Al4 Fe4'
_cell_volume 193.51927820
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65751200 0.32875800 0.54457700 1
U U1 1 0.35357200 0.67677900 0.41678700 1
U U2 1 0.35357200 0.67677900 0.08321300 1
U U3 1 0.65751200 0.32875800 0.95542300 1
Al Al4 1 0.99390700 0.99696500 0.48853400 1
Al Al5 1 0.99390700 0.99696500 0.01146600 1
Al Al6 1 0.16986100 0.34035200 0.75000000 1
Al Al7 1 0.16983700 0.82950300 0.75000000 1
Fe Fe8 1 0.65765200 0.82885600 0.75000000 1
Fe Fe9 1 0.82907300 0.65742800 0.25000000 1
Fe Fe10 1 0.82906700 0.17161500 0.25000000 1
Fe Fe11 1 0.33452900 0.16724100 0.25000000 1
|
# generated using pymatgen
data_UAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22690410
_cell_length_b 9.20258552
_cell_length_c 8.04636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlFe
_chemical_formula_sum 'U8 Al8 Fe8'
_cell_volume 387.03855635
_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
U U0 1 0.50000000 0.17124600 0.20542300 1.0
U U1 1 0.00000000 0.32321600 0.33321300 1.0
U U2 1 0.00000000 0.32321600 0.66678700 1.0
U U3 1 0.50000000 0.17124600 0.79457700 1.0
U U4 1 0.00000000 0.67124600 0.20542300 1.0
U U5 1 0.50000000 0.82321600 0.33321300 1.0
U U6 1 0.50000000 0.82321600 0.66678700 1.0
U U7 1 0.00000000 0.67124600 0.79457700 1.0
Al Al8 1 0.00000000 0.00304850 0.26146600 1.0
Al Al9 1 0.00000000 0.00304850 0.73853400 1.0
Al Al10 1 0.24458050 0.41507150 0.00000000 1.0
Al Al11 1 0.75541950 0.41507150 0.00000000 1.0
Al Al12 1 0.50000000 0.50304850 0.26146600 1.0
Al Al13 1 0.50000000 0.50304850 0.73853400 1.0
Al Al14 1 0.74458050 0.91507150 0.00000000 1.0
Al Al15 1 0.25541950 0.91507150 0.00000000 1.0
Fe Fe16 1 0.00000000 0.17117600 0.00000000 1.0
Fe Fe17 1 0.25711050 0.08546550 0.50000000 1.0
Fe Fe18 1 0.74288950 0.08546550 0.50000000 1.0
Fe Fe19 1 0.50000000 0.33273750 0.50000000 1.0
Fe Fe20 1 0.50000000 0.67117600 0.00000000 1.0
Fe Fe21 1 0.75711050 0.58546550 0.50000000 1.0
Fe Fe22 1 0.24288950 0.58546550 0.50000000 1.0
Fe Fe23 1 0.00000000 0.83273750 0.50000000 1.0
|
[
[
0.00000871572434408734,
3.0254052045237008,
4.381866401759001
],
[
2.6134989465967777,
1.62688828336799,
3.353621162829001
],
[
2.6134989465967777,
1.62688828336799,
0.6695623371710007
],
[
0.00000871572434408734,
3.0254052045237008,
7.687684098241
],
[
2.6134209176140413,
4.573257082171181,
3.930923855978002
],
[
2.6134209176140413,
4.573257082171181,
0.0922596440220018
],
[
3.8918453666599344,
0.7815801893282561,
6.034775250000001
],
[
1.3350372756919233,
0.781469758302041,
6.034775249999999
],
[
2.613314416491195,
3.026049385509954,
6.034775250000001
],
[
-1.2695464058716153,
3.814807591542175,
2.0115917500000013
],
[
1.2697358747744563,
3.8147799837856216,
2.0115917500000013
],
[
0.00013258532241924737,
1.5392658653592777,
2.0115917500000005
]
] |
[
[
5.2269041,
0,
3.200555687757588e-16
],
[
-2.6134228953495238,
4.601292758951473,
1.4990108650323728e-15
],
[
0,
0,
8.046367
]
] |
[
92,
92,
92,
92,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.152808
| 0
| 0.065121
| 38
| 38
|
[
"Al",
"Fe",
"U"
] |
mp-1187761
|
mp-1187761
|
Xe
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83661709
_cell_length_b 4.83661709
_cell_length_c 15.64278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe4
_cell_volume 316.90431037
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.00000000 0.00000000 0.00000000 1
Xe Xe1 1 0.33333300 0.66666700 0.25000000 1
Xe Xe2 1 0.00000000 0.00000000 0.50000000 1
Xe Xe3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83661709
_cell_length_b 4.83661709
_cell_length_c 15.64278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe4
_cell_volume 316.90427104
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.00000000 0.00000000 0.00000000 1.0
Xe Xe1 1 0.33333333 0.66666667 0.25000000 1.0
Xe Xe2 1 0.00000000 0.00000000 0.50000000 1.0
Xe Xe3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.4183090022745235,
1.3962110014367877,
11.732088000000001
],
[
0,
0,
7.821392
],
[
-3.0961085715543597e-17,
2.792422002873576,
3.9106959999999993
]
] |
[
[
4.836618004549047,
0,
1.370102371891859e-15
],
[
-2.4183090022745244,
4.188633004310363,
2.961573818984943e-16
],
[
0,
0,
15.642784
]
] |
[
54,
54,
54,
54
] |
[
1,
1,
1
] | 0.001494
| 6.2005
| 0.001494
| 194
| 194
|
[
"Xe"
] |
mp-755528
|
mp-755528
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97048900
_cell_length_b 4.66818200
_cell_length_c 13.98185487
_cell_angle_alpha 87.47380970
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.69493130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.02096500 0.34252000 1
V V2 1 0.00000000 0.97903500 0.65748000 1
V V3 1 0.50000000 0.47340600 0.15905700 1
V V4 1 0.50000000 0.50000000 0.50000000 1
V V5 1 0.50000000 0.52659400 0.84094300 1
O O6 1 0.50000000 0.79859800 0.59992700 1
O O7 1 0.50000000 0.80245400 0.93451000 1
O O8 1 0.00000000 0.69604400 0.10208400 1
O O9 1 0.00000000 0.70788900 0.76483300 1
O O10 1 0.00000000 0.70809300 0.43042700 1
O O11 1 0.00000000 0.29211100 0.23516700 1
O O12 1 0.00000000 0.29190700 0.56957300 1
O O13 1 0.00000000 0.30395600 0.89791600 1
O O14 1 0.50000000 0.19754600 0.06549000 1
O O15 1 0.50000000 0.20140200 0.40007300 1
F F16 1 0.50000000 0.80675400 0.26848700 1
F F17 1 0.50000000 0.19324600 0.73151300 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66818200
_cell_length_b 2.97048900
_cell_length_c 13.98185487
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.52619030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.69493134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.02096500 0.00000000 0.65748000 1.0
V V2 1 0.97903500 0.00000000 0.34252000 1.0
V V3 1 0.47340600 0.50000000 0.84094300 1.0
V V4 1 0.50000000 0.50000000 0.50000000 1.0
V V5 1 0.52659400 0.50000000 0.15905700 1.0
O O6 1 0.79859800 0.50000000 0.40007300 1.0
O O7 1 0.80245400 0.50000000 0.06549000 1.0
O O8 1 0.69604400 0.00000000 0.89791600 1.0
O O9 1 0.70788900 0.00000000 0.23516700 1.0
O O10 1 0.70809300 0.00000000 0.56957300 1.0
O O11 1 0.29211100 0.00000000 0.76483300 1.0
O O12 1 0.29190700 0.00000000 0.43042700 1.0
O O13 1 0.30395600 0.00000000 0.10208400 1.0
O O14 1 0.19754600 0.50000000 0.93451000 1.0
O O15 1 0.20140200 0.50000000 0.59992700 1.0
F F16 1 0.80675400 0.50000000 0.73151300 1.0
F F17 1 0.19324600 0.50000000 0.26848700 1.0
|
[
[
0,
0,
0
],
[
2.9704889999999997,
4.565872035307497,
4.587623539436356
],
[
2.970489,
0.09777332497839324,
9.188476285405866
],
[
1.4852444999999999,
2.4558476648543883,
2.1155625178077755
],
[
1.4852444999999999,
2.3318226801429454,
6.888049912421111
],
[
1.4852444999999999,
2.2077976954315024,
11.660537307034447
],
[
1.4852445,
0.9392675028522989,
8.346652768989623
],
[
1.4852445,
0.9212844863430361,
13.02553710841296
],
[
2.970489,
1.4175429891310578,
1.3647831920431028
],
[
2.970489,
1.3623021098384713,
10.633680693790627
],
[
2.970489,
1.3613507261849735,
5.9581065081626186
],
[
2.970489,
3.301343250447419,
3.142419131051596
],
[
-2.022072276746584e-16,
3.302294634100917,
7.817993316679603
],
[
2.970489,
3.2461023711548327,
12.411316632799121
],
[
1.4852444999999999,
3.742360873942854,
0.7505627164292609
],
[
1.4852444999999999,
3.7243778574335913,
5.429447055852599
],
[
1.4852445,
0.9012308112938069,
3.7141849290251305
],
[
1.4852444999999999,
3.7624145489920835,
10.061914895817091
]
] |
[
[
2.970489,
0,
1.818899922876211e-16
],
[
-2.8556591814162605e-16,
4.663645360285891,
-0.20575504515777768
],
[
0,
0,
13.98185487
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.587899
| 0.3695
| 0.01908
| 10
| 10
|
[
"F",
"O",
"V"
] |
mp-1102966
|
mp-1102966
|
UTeSe
|
# generated using pymatgen
data_UTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26954900
_cell_length_b 7.85971900
_cell_length_c 9.24482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeSe
_chemical_formula_sum 'U4 Te4 Se4'
_cell_volume 310.23270192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.27967700 0.62944100 1
U U1 1 0.25000000 0.77967700 0.87055900 1
U U2 1 0.75000000 0.72032300 0.37055900 1
U U3 1 0.75000000 0.22032300 0.12944100 1
Te Te4 1 0.25000000 0.03053400 0.34060400 1
Te Te5 1 0.25000000 0.53053400 0.15939600 1
Te Te6 1 0.75000000 0.96946600 0.65939600 1
Te Te7 1 0.75000000 0.46946600 0.84060400 1
Se Se8 1 0.25000000 0.14539600 0.92924300 1
Se Se9 1 0.25000000 0.64539600 0.57075700 1
Se Se10 1 0.75000000 0.85460400 0.07075700 1
Se Se11 1 0.75000000 0.35460400 0.42924300 1
|
# generated using pymatgen
data_UTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26954900
_cell_length_b 7.85971900
_cell_length_c 9.24482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeSe
_chemical_formula_sum 'U4 Te4 Se4'
_cell_volume 310.23270192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.77967700 0.12944100 1.0
U U1 1 0.25000000 0.27967700 0.37055900 1.0
U U2 1 0.75000000 0.22032300 0.87055900 1.0
U U3 1 0.75000000 0.72032300 0.62944100 1.0
Te Te4 1 0.25000000 0.53053400 0.84060400 1.0
Te Te5 1 0.25000000 0.03053400 0.65939600 1.0
Te Te6 1 0.75000000 0.46946600 0.15939600 1.0
Te Te7 1 0.75000000 0.96946600 0.34060400 1.0
Se Se8 1 0.25000000 0.64539600 0.42924300 1.0
Se Se9 1 0.25000000 0.14539600 0.07075700 1.0
Se Se10 1 0.75000000 0.35460400 0.57075700 1.0
Se Se11 1 0.75000000 0.85460400 0.92924300 1.0
|
[
[
1.0673872499999997,
2.198182630763,
5.819070004502
],
[
1.0673872499999995,
6.128042130762999,
8.048162995498
],
[
3.2021617499999993,
5.661536369237001,
3.4257519954980005
],
[
3.2021617499999997,
1.731676869237,
1.1966590045020002
],
[
1.06738725,
0.239988659946,
3.148823352488
],
[
1.0673872499999997,
4.1698481599459996,
1.4735876475120002
],
[
3.2021617499999993,
7.619730340054001,
6.095998647512
],
[
3.2021617499999993,
3.689870840054,
7.771234352488
],
[
1.06738725,
1.142771703724,
8.590686129746
],
[
1.0673872499999997,
5.072631203724,
5.276546870253999
],
[
3.2021617499999993,
6.716947296276,
0.6541358702540006
],
[
3.2021617499999997,
2.787087796276,
3.968275129746
]
] |
[
[
4.269549,
0,
2.614344758326391e-16
],
[
-4.812689857773818e-16,
7.859719,
4.812689857773818e-16
],
[
0,
0,
9.244822
]
] |
[
92,
92,
92,
92,
52,
52,
52,
52,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.217952
| 0
| 0
| 62
| 62
|
[
"Se",
"Te",
"U"
] |
mp-20575
|
mp-20575
|
Nd2InGe2
|
# generated using pymatgen
data_Nd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59632700
_cell_length_b 7.59632700
_cell_length_c 4.36167900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InGe2
_chemical_formula_sum 'Nd4 In2 Ge4'
_cell_volume 251.68712709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32055300 0.82055300 0.50000000 1
Nd Nd1 1 0.82055300 0.67944700 0.50000000 1
Nd Nd2 1 0.17944700 0.32055300 0.50000000 1
Nd Nd3 1 0.67944700 0.17944700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.38088100 0.11911900 0.00000000 1
Ge Ge7 1 0.88088100 0.38088100 0.00000000 1
Ge Ge8 1 0.11911900 0.61911900 0.00000000 1
Ge Ge9 1 0.61911900 0.88088100 0.00000000 1
|
# generated using pymatgen
data_Nd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59632700
_cell_length_b 7.59632700
_cell_length_c 4.36167900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InGe2
_chemical_formula_sum 'Nd4 In2 Ge4'
_cell_volume 251.68712709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82055300 0.32055300 0.50000000 1.0
Nd Nd1 1 0.67944700 0.82055300 0.50000000 1.0
Nd Nd2 1 0.32055300 0.17944700 0.50000000 1.0
Nd Nd3 1 0.17944700 0.67944700 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
Ge Ge6 1 0.11911900 0.38088100 0.00000000 1.0
Ge Ge7 1 0.38088100 0.88088100 0.00000000 1.0
Ge Ge8 1 0.61911900 0.11911900 0.00000000 1.0
Ge Ge9 1 0.88088100 0.61911900 0.00000000 1.0
|
[
[
2.1808394999999994,
2.4350254088309997,
6.233188908830999
],
[
2.1808394999999994,
6.233188908830999,
5.161301591169001
],
[
2.1808395,
1.3631380911689999,
2.4350254088309997
],
[
2.1808394999999994,
5.161301591169,
1.3631380911690003
],
[
0,
0,
0
],
[
4.361679,
3.7981635,
3.7981635000000002
],
[
4.361679,
2.893296624087,
0.9048668759130004
],
[
4.361679,
6.691460124086999,
2.8932966240870006
],
[
4.361679,
0.9048668759129999,
4.703030375913
],
[
4.361679,
4.703030375912999,
6.6914601240869995
]
] |
[
[
4.361679,
0,
2.670758113129114e-16
],
[
-4.651408772913308e-16,
7.596327,
4.651408772913308e-16
],
[
0,
0,
7.596327
]
] |
[
60,
60,
60,
60,
49,
49,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.737835
| 0
| 0
| 127
| 127
|
[
"Ge",
"In",
"Nd"
] |
mp-973783
|
mp-973783
|
H2
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40837471
_cell_length_b 3.40837471
_cell_length_c 3.75738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.50998748
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H4
_cell_volume 43.64782252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.05250700 0.05250700 0.07394000 1
H H1 1 0.55250700 0.55250700 0.42606000 1
H H2 1 0.44749300 0.44749300 0.57394000 1
H H3 1 0.94749300 0.94749300 0.92606000 1
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79867000
_cell_length_b 4.84157400
_cell_length_c 3.75738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H8
_cell_volume 87.29564521
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.05250700 0.00000000 0.07394000 1.0
H H1 1 0.55250700 0.00000000 0.42606000 1.0
H H2 1 0.44749300 0.00000000 0.57394000 1.0
H H3 1 0.94749300 0.00000000 0.92606000 1.0
H H4 1 0.55250700 0.50000000 0.07394000 1.0
H H5 1 0.05250700 0.50000000 0.42606000 1.0
H H6 1 0.94749300 0.50000000 0.57394000 1.0
H H7 1 0.44749300 0.50000000 0.92606000 1.0
|
[
[
0.17737060458210877,
0.17895644156392054,
3.4795593228
],
[
1.8663892552582921,
1.8830762880979113,
2.1565106772
],
[
1.5116480460940749,
1.5251634049700706,
1.6008693228000002
],
[
3.200666696770259,
3.2292832515040617,
0.2778206772000004
]
] |
[
[
3.40837471,
0,
2.0870275894481442e-16
],
[
-0.03033740864763255,
3.4082396930679817,
2.0870275894481442e-16
],
[
0,
0,
3.75738
]
] |
[
1,
1,
1,
1
] |
[
1,
1,
1
] | 0.003407
| 8.8847
| 0.003407
| 64
| 64
|
[
"H"
] |
mp-22428
|
mp-22428
|
SrCeO3
|
# generated using pymatgen
data_SrCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04901600
_cell_length_b 6.20567500
_cell_length_c 8.66781000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCeO3
_chemical_formula_sum 'Sr4 Ce4 O12'
_cell_volume 325.37422254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98848900 0.45411300 0.25000000 1
Sr Sr1 1 0.48848900 0.04588700 0.75000000 1
Sr Sr2 1 0.51151100 0.95411300 0.25000000 1
Sr Sr3 1 0.01151100 0.54588700 0.75000000 1
Ce Ce4 1 0.50000000 0.50000000 0.50000000 1
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1
Ce Ce6 1 0.00000000 0.00000000 0.00000000 1
Ce Ce7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.39434000 0.54428500 0.25000000 1
O O9 1 0.30011300 0.80002900 0.55650400 1
O O10 1 0.80011300 0.69997100 0.44349600 1
O O11 1 0.69988700 0.19997100 0.44349600 1
O O12 1 0.19988700 0.30002900 0.94349600 1
O O13 1 0.19988700 0.30002900 0.55650400 1
O O14 1 0.80011300 0.69997100 0.05650400 1
O O15 1 0.89434000 0.95571500 0.75000000 1
O O16 1 0.10566000 0.04428500 0.25000000 1
O O17 1 0.69988700 0.19997100 0.05650400 1
O O18 1 0.60566000 0.45571500 0.75000000 1
O O19 1 0.30011300 0.80002900 0.94349600 1
|
# generated using pymatgen
data_SrCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04901600
_cell_length_b 6.20567500
_cell_length_c 8.66781000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCeO3
_chemical_formula_sum 'Sr4 Ce4 O12'
_cell_volume 325.37422254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98848900 0.45411300 0.25000000 1.0
Sr Sr1 1 0.48848900 0.04588700 0.75000000 1.0
Sr Sr2 1 0.51151100 0.95411300 0.25000000 1.0
Sr Sr3 1 0.01151100 0.54588700 0.75000000 1.0
Ce Ce4 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce5 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce6 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.39434000 0.54428500 0.25000000 1.0
O O9 1 0.30011300 0.80002900 0.55650400 1.0
O O10 1 0.80011300 0.69997100 0.44349600 1.0
O O11 1 0.69988700 0.19997100 0.44349600 1.0
O O12 1 0.19988700 0.30002900 0.94349600 1.0
O O13 1 0.19988700 0.30002900 0.55650400 1.0
O O14 1 0.80011300 0.69997100 0.05650400 1.0
O O15 1 0.89434000 0.95571500 0.75000000 1.0
O O16 1 0.10566000 0.04428500 0.25000000 1.0
O O17 1 0.69988700 0.19997100 0.05650400 1.0
O O18 1 0.60566000 0.45571500 0.75000000 1.0
O O19 1 0.30011300 0.80002900 0.94349600 1.0
|
[
[
5.9793857768239995,
2.818077691275,
2.1669525000000003
],
[
2.954877776824,
0.284759808725,
6.5008574999999995
],
[
3.094138223176,
5.920915191275,
2.1669525000000003
],
[
0.06963022317599979,
3.387597308725,
6.5008574999999995
],
[
3.024508,
3.1028375,
4.333905
],
[
3.024508,
3.1028375,
3.7519170269224696e-16
],
[
0,
0,
0
],
[
0,
0,
4.333905
],
[
2.38536896944,
3.3776558173750004,
2.1669525000000003
],
[
1.8153883388079999,
4.964719964575,
4.82367093624
],
[
4.839896338808,
4.343792535425,
3.84413906376
],
[
4.233627661192,
1.240955035425,
3.84413906376
],
[
1.2091196611919999,
1.861882464575,
8.17804406376
],
[
1.2091196611919999,
1.861882464575,
4.82367093624
],
[
4.839896338808,
4.343792535425,
0.48976593624000053
],
[
5.40987696944,
5.930856682625,
6.5008575
],
[
0.63913903056,
0.274818317375,
2.1669525
],
[
4.233627661192,
1.240955035425,
0.4897659362400003
],
[
3.66364703056,
2.828019182625,
6.5008574999999995
],
[
1.8153883388079999,
4.964719964575,
8.17804406376
]
] |
[
[
6.049016,
0,
3.703954041195563e-16
],
[
-3.799880012649376e-16,
6.205675,
3.799880012649376e-16
],
[
0,
0,
8.66781
]
] |
[
38,
38,
38,
38,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.615491
| 2.3064
| 0.008514
| 62
| 62
|
[
"Ce",
"O",
"Sr"
] |
mp-755001
|
mp-755001
|
Er2TeO6
|
# generated using pymatgen
data_Er2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96990100
_cell_length_b 4.96990100
_cell_length_c 10.01958100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO6
_chemical_formula_sum 'Er4 Te2 O12'
_cell_volume 247.48280855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.33457800 1
Er Er1 1 0.50000000 0.50000000 0.66542200 1
Er Er2 1 0.00000000 0.00000000 0.16542200 1
Er Er3 1 0.00000000 0.00000000 0.83457800 1
Te Te4 1 0.50000000 0.50000000 0.00000000 1
Te Te5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.68395000 0.68395000 0.14724900 1
O O7 1 0.68395000 0.68395000 0.85275100 1
O O8 1 0.72046400 0.72046400 0.50000000 1
O O9 1 0.77953600 0.22046400 0.00000000 1
O O10 1 0.81605000 0.18395000 0.35275100 1
O O11 1 0.81605000 0.18395000 0.64724900 1
O O12 1 0.18395000 0.81605000 0.35275100 1
O O13 1 0.18395000 0.81605000 0.64724900 1
O O14 1 0.22046400 0.77953600 0.00000000 1
O O15 1 0.27953600 0.27953600 0.50000000 1
O O16 1 0.31605000 0.31605000 0.14724900 1
O O17 1 0.31605000 0.31605000 0.85275100 1
|
# generated using pymatgen
data_Er2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96990100
_cell_length_b 4.96990100
_cell_length_c 10.01958100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TeO6
_chemical_formula_sum 'Er4 Te2 O12'
_cell_volume 247.48280855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.33457800 1.0
Er Er1 1 0.50000000 0.50000000 0.66542200 1.0
Er Er2 1 0.00000000 0.00000000 0.16542200 1.0
Er Er3 1 0.00000000 0.00000000 0.83457800 1.0
Te Te4 1 0.50000000 0.50000000 0.00000000 1.0
Te Te5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.68395000 0.68395000 0.14724900 1.0
O O7 1 0.68395000 0.68395000 0.85275100 1.0
O O8 1 0.72046400 0.72046400 0.50000000 1.0
O O9 1 0.77953600 0.22046400 0.00000000 1.0
O O10 1 0.81605000 0.18395000 0.35275100 1.0
O O11 1 0.81605000 0.18395000 0.64724900 1.0
O O12 1 0.18395000 0.81605000 0.35275100 1.0
O O13 1 0.18395000 0.81605000 0.64724900 1.0
O O14 1 0.22046400 0.77953600 0.00000000 1.0
O O15 1 0.27953600 0.27953600 0.50000000 1.0
O O16 1 0.31605000 0.31605000 0.14724900 1.0
O O17 1 0.31605000 0.31605000 0.85275100 1.0
|
[
[
2.4849505,
2.4849505,
3.3523313718180003
],
[
2.4849505,
2.4849505,
6.667249628182001
],
[
0,
0,
1.6574591281820001
],
[
0,
0,
8.362121871818001
],
[
2.4849505,
2.4849505,
3.043186675864615e-16
],
[
0,
0,
5.0097905
],
[
3.3991637889499997,
3.3991637889499997,
1.4753732826690005
],
[
3.3991637889499997,
3.3991637889499997,
8.544207717331002
],
[
3.580634754064,
3.580634754064,
5.0097905
],
[
3.874216745936,
1.095684254064,
3.043186675864615e-16
],
[
4.05568771105,
0.91421328895,
3.5344172173310002
],
[
4.05568771105,
0.91421328895,
6.485163782669
],
[
0.9142132889499998,
4.05568771105,
3.5344172173310002
],
[
0.9142132889499998,
4.05568771105,
6.485163782669
],
[
1.0956842540639997,
3.874216745936,
3.043186675864615e-16
],
[
1.3892662459360001,
1.3892662459360001,
5.0097905
],
[
1.57073721105,
1.57073721105,
1.4753732826690003
],
[
1.57073721105,
1.57073721105,
8.544207717331002
]
] |
[
[
4.969901,
0,
3.043186675864615e-16
],
[
-3.043186675864615e-16,
4.969901,
3.043186675864615e-16
],
[
0,
0,
10.019581
]
] |
[
68,
68,
68,
68,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.983674
| 2.4678
| 0.054223
| 136
| 136
|
[
"Er",
"O",
"Te"
] |
mp-1220691
|
mp-1220691
|
Nb2CuS4
|
# generated using pymatgen
data_Nb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38653136
_cell_length_b 3.38653136
_cell_length_c 13.23894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998743
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CuS4
_chemical_formula_sum 'Nb2 Cu1 S4'
_cell_volume 131.49041710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.75191200 1
Nb Nb1 1 0.00000000 0.00000000 0.24860200 1
Cu Cu2 1 0.33333300 0.66666700 0.53439200 1
S S3 1 0.33333300 0.66666700 0.36747500 1
S S4 1 0.00000000 0.00000000 0.63019200 1
S S5 1 0.00000000 0.00000000 0.86714800 1
S S6 1 0.33333300 0.66666700 0.13427900 1
|
# generated using pymatgen
data_Nb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38653136
_cell_length_b 3.38653136
_cell_length_c 13.23894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2CuS4
_chemical_formula_sum 'Nb2 Cu1 S4'
_cell_volume 131.49040070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.75191200 1.0
Nb Nb1 1 0.00000000 0.00000000 0.24860200 1.0
Cu Cu2 1 0.33333333 0.66666667 0.53439200 1.0
S S3 1 0.33333333 0.66666667 0.36747500 1.0
S S4 1 0.00000000 0.00000000 0.63019200 1.0
S S5 1 0.00000000 0.00000000 0.86714800 1.0
S S6 1 0.33333333 0.66666667 0.13427900 1.0
|
[
[
1.6932660017128205,
0.9776073342438858,
3.284422146719999
],
[
0,
0,
9.94771303812
],
[
1.6932660017128205,
0.9776073342438858,
6.164156375520001
],
[
1.6932660017128205,
0.9776073342438858,
8.373960523500001
],
[
0,
0,
4.89586592352
],
[
0,
0,
1.7588196568799996
],
[
1.6932660017128205,
0.9776073342438858,
11.46122837574
]
] |
[
[
3.3865320034256414,
0,
9.593264396768855e-16
],
[
-1.6932660017128205,
2.9328220027316574,
2.0736523951180665e-16
],
[
0,
0,
13.23894
]
] |
[
41,
41,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.202501
| 0
| 0.002273
| 156
| 156
|
[
"Cu",
"Nb",
"S"
] |
mp-22149
|
mp-22149
|
DyGeAu
|
# generated using pymatgen
data_DyGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48064441
_cell_length_b 4.48064441
_cell_length_c 7.32916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000602
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGeAu
_chemical_formula_sum 'Dy2 Ge2 Au2'
_cell_volume 127.42833330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.84226400 1
Dy Dy1 1 0.00000000 0.00000000 0.34226400 1
Ge Ge2 1 0.66666700 0.33333300 0.05046100 1
Ge Ge3 1 0.33333300 0.66666700 0.55046100 1
Au Au4 1 0.66666700 0.33333300 0.63327500 1
Au Au5 1 0.33333300 0.66666700 0.13327500 1
|
# generated using pymatgen
data_DyGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48064441
_cell_length_b 4.48064441
_cell_length_c 7.32916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGeAu
_chemical_formula_sum 'Dy2 Ge2 Au2'
_cell_volume 127.42834117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.84226400 1.0
Dy Dy1 1 0.00000000 0.00000000 0.34226400 1.0
Ge Ge2 1 0.66666667 0.33333333 0.05046100 1.0
Ge Ge3 1 0.33333333 0.66666667 0.55046100 1.0
Au Au4 1 0.66666667 0.33333333 0.63327500 1.0
Au Au5 1 0.33333333 0.66666667 0.13327500 1.0
|
[
[
0,
0,
1.1560730127040006
],
[
0,
0,
4.820655012704
],
[
-6.839212160416607e-16,
2.586901334719159,
6.959327055396001
],
[
2.240322001147998,
1.2934506673595794,
3.294745055396001
],
[
-6.839212160416607e-16,
2.586901334719159,
2.6877876679000012
],
[
2.240322001147998,
1.2934506673595794,
6.352369667900001
]
] |
[
[
4.480644002295996,
0,
1.2692631440760544e-15
],
[
-2.240322001147999,
3.8803520020787383,
2.7436034174119906e-16
],
[
0,
0,
7.329164
]
] |
[
66,
66,
32,
32,
79,
79
] |
[
1,
1,
1
] | -0.829154
| 0
| 0
| 186
| 186
|
[
"Dy",
"Ge",
"Au"
] |
mp-1205944
|
mp-1205944
|
Sr2TaVO6
|
# generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61032415
_cell_length_b 5.61051013
_cell_length_c 8.18742337
_cell_angle_alpha 89.97576292
_cell_angle_beta 89.97423019
_cell_angle_gamma 90.00070176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaVO6
_chemical_formula_sum 'Sr4 Ta2 V2 O12'
_cell_volume 257.71367903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00045200 0.50006500 0.24998300 1
Sr Sr1 1 0.49999700 0.99977000 0.75000800 1
Sr Sr2 1 0.49997000 0.00022500 0.24998500 1
Sr Sr3 1 0.99957300 0.49994100 0.75001100 1
Ta Ta4 1 0.00004800 0.00000000 0.00004500 1
Ta Ta5 1 0.49996000 0.50000400 0.49998000 1
V V6 1 0.99996300 0.00000800 0.50006500 1
V V7 1 0.50005200 0.49999600 0.99992100 1
O O8 1 0.00002300 0.00008300 0.24418000 1
O O9 1 0.49987900 0.49986300 0.74377700 1
O O10 1 0.50014600 0.50012900 0.25614000 1
O O11 1 0.99994100 0.99992600 0.75592200 1
O O12 1 0.70910600 0.78917400 0.50003600 1
O O13 1 0.20897100 0.28908500 0.99989900 1
O O14 1 0.79107600 0.71092400 0.00003300 1
O O15 1 0.29085100 0.21082000 0.50002300 1
O O16 1 0.71093000 0.20896100 0.99994800 1
O O17 1 0.21079700 0.70914300 0.50001700 1
O O18 1 0.78916500 0.29086900 0.50004200 1
O O19 1 0.28909800 0.79101500 0.99998300 1
|
# generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61041714
_cell_length_b 5.61041714
_cell_length_c 8.18742337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaVO6
_chemical_formula_sum 'Sr4 Ta2 V2 O12'
_cell_volume 257.71372815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.50000000 0.50000000 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.24398250 1.0
O O9 1 0.50000000 0.50000000 0.25601750 1.0
O O10 1 0.70903450 0.78912750 0.50000000 1.0
O O11 1 0.79096550 0.71087250 0.00000000 1.0
O O12 1 0.21087250 0.70903450 0.50000000 1.0
O O13 1 0.28912750 0.79096550 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.74398250 1.0
O O15 1 0.00000000 0.00000000 0.75601750 1.0
O O16 1 0.20903450 0.28912750 0.00000000 1.0
O O17 1 0.29096550 0.21087250 0.50000000 1.0
O O18 1 0.71087250 0.20903450 0.00000000 1.0
O O19 1 0.78912750 0.29096550 0.50000000 1.0
|
[
[
5.607822613374014,
2.805619496918061,
6.142042093128479
],
[
2.8052483913044868,
5.609219210370192,
2.0456792285001613
],
[
2.8053301166792144,
0.0012623646662065205,
6.141951552733023
],
[
0.002430496609536736,
2.8049237937242406,
2.0455803282206184
],
[
5.6100542870082135,
0,
8.18957815919521
],
[
2.8054210970496443,
2.805277255830778,
4.093950526974077
],
[
0.00020758253083339503,
0.00004488407702067629,
4.0931795768579695
],
[
2.804904946721769,
2.8052323717537577,
0.0007216867919480695
],
[
5.610194550889941,
0.0004656722990895165,
6.19074142085663
],
[
2.805875523420129,
2.804486173973289,
2.097881810670055
],
[
2.80437758558643,
2.8059785695342265,
6.090371075505296
],
[
0.0004007890414991137,
5.610094449872094,
1.9959969055724933
],
[
1.632064540817177,
4.427668324839399,
4.09227798508858
],
[
4.437948827002918,
1.6219141756902755,
0.002136871270167722
],
[
1.1721808560711704,
3.9886459464809088,
8.185993107694275
],
[
3.978570070332564,
1.182807639687372,
4.0948124538089665
],
[
1.6217908203721423,
1.1723777022896922,
0.0006592336227051722
],
[
4.427733689936713,
3.9786536288341803,
4.093880892133317
],
[
1.1828728708512477,
1.6319233248658862,
4.093209491427384
],
[
3.9884454565471064,
4.4379972730637816,
0.00005568902887841713
]
] |
[
[
5.610323582540175,
0,
0.0025233443673901893
],
[
0.00006978511422814381,
5.610509627584536,
-0.0023733402348607414
],
[
0,
0,
8.18742337
]
] |
[
38,
38,
38,
38,
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.273547
| 0
| 0
| 87
| 87
|
[
"O",
"Sr",
"Ta",
"V"
] |
mp-31017
|
mp-31017
|
Ce4B2N5
|
# generated using pymatgen
data_Ce4B2N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32165616
_cell_length_b 6.32165616
_cell_length_c 8.91975088
_cell_angle_alpha 52.41762118
_cell_angle_beta 52.41762118
_cell_angle_gamma 32.58087978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4B2N5
_chemical_formula_sum 'Ce4 B2 N5'
_cell_volume 148.21993415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07466400 0.07466400 0.65215600 1
Ce Ce1 1 0.92533600 0.92533600 0.34784400 1
Ce Ce2 1 0.68739500 0.68739500 0.88724100 1
Ce Ce3 1 0.31260500 0.31260500 0.11275900 1
B B4 1 0.41113900 0.41113900 0.60954900 1
B B5 1 0.58886100 0.58886100 0.39045100 1
N N6 1 0.29159600 0.29159600 0.60331600 1
N N7 1 0.70840400 0.70840400 0.39668400 1
N N8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.37964600 0.37964600 0.80118300 1
N N10 1 0.62035400 0.62035400 0.19881700 1
|
# generated using pymatgen
data_Ce4B2N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13571000
_cell_length_b 3.54653200
_cell_length_c 8.91975088
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.45054223
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4B2N5
_chemical_formula_sum 'Ce8 B4 N10'
_cell_volume 296.43986822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57466400 0.50000000 0.34784400 1.0
Ce Ce1 1 0.42533600 0.50000000 0.65215600 1.0
Ce Ce2 1 0.18739500 0.50000000 0.11275900 1.0
Ce Ce3 1 0.81260500 0.50000000 0.88724100 1.0
Ce Ce4 1 0.07466400 0.00000000 0.34784400 1.0
Ce Ce5 1 0.92533600 0.00000000 0.65215600 1.0
Ce Ce6 1 0.68739500 0.00000000 0.11275900 1.0
Ce Ce7 1 0.31260500 0.00000000 0.88724100 1.0
B B8 1 0.41113900 0.00000000 0.39045100 1.0
B B9 1 0.58886100 0.00000000 0.60954900 1.0
B B10 1 0.91113900 0.50000000 0.39045100 1.0
B B11 1 0.08886100 0.50000000 0.60954900 1.0
N N12 1 0.29159600 0.00000000 0.39668400 1.0
N N13 1 0.70840400 0.00000000 0.60331600 1.0
N N14 1 0.00000000 0.00000000 0.00000000 1.0
N N15 1 0.37964600 0.00000000 0.19881700 1.0
N N16 1 0.62035400 0.00000000 0.80118300 1.0
N N17 1 0.79159600 0.50000000 0.39668400 1.0
N N18 1 0.20840400 0.50000000 0.60331600 1.0
N N19 1 0.50000000 0.50000000 0.00000000 1.0
N N20 1 0.87964600 0.50000000 0.19881700 1.0
N N21 1 0.12035400 0.50000000 0.80118300 1.0
|
[
[
0.5800117325983978,
1.2025386682626062,
4.866810625441149
],
[
4.484716658006494,
4.855102369551001,
3.921759551424666
],
[
3.5638964628002983,
4.470351299034271,
7.5043746116070205
],
[
1.5008319278045943,
1.5872897387793374,
1.2841955652587942
],
[
2.3382475441559163,
3.441788081377671,
5.1495305114266925
],
[
2.7264808464489767,
2.6158529564359365,
3.6390396654391233
],
[
2.327461130277528,
4.927842523133067,
5.191496976766234
],
[
2.7372672603273642,
1.1297985146805396,
3.597073200099581
],
[
0,
0,
0
],
[
2.020397019635291,
2.6624846771450255,
6.386184618235739
],
[
3.0443313709696014,
3.395156360668582,
2.402385558630076
]
] |
[
[
3.434889130501914,
0,
0.8828509975334676
],
[
1.6298392601029785,
6.057641037813608,
0.7822695497649153
],
[
0,
0,
7.123449629567433
]
] |
[
58,
58,
58,
58,
5,
5,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.570017
| 0
| 0.006412
| 12
| 12
|
[
"Ce",
"B",
"N"
] |
mp-1205802
|
mp-1205802
|
Rb2NaYbF6
|
# generated using pymatgen
data_Rb2NaYbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33552402
_cell_length_b 6.33552402
_cell_length_c 6.33552402
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaYbF6
_chemical_formula_sum 'Rb2 Na1 Yb1 F6'
_cell_volume 179.81777869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Yb Yb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75481000 0.75481000 0.24519000 1
F F5 1 0.24519000 0.24519000 0.75481000 1
F F6 1 0.75481000 0.24519000 0.75481000 1
F F7 1 0.24519000 0.75481000 0.24519000 1
F F8 1 0.24519000 0.75481000 0.75481000 1
F F9 1 0.75481000 0.24519000 0.24519000 1
|
# generated using pymatgen
data_Rb2NaYbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95978399
_cell_length_b 8.95978399
_cell_length_c 8.95978399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaYbF6
_chemical_formula_sum 'Rb8 Na4 Yb4 F24'
_cell_volume 719.27111329
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb12 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb13 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb14 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.75481000 0.00000000 0.00000000 1.0
F F17 1 0.74519000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.25481000 1.0
F F19 1 0.00000000 0.50000000 0.74519000 1.0
F F20 1 0.00000000 0.75481000 0.00000000 1.0
F F21 1 0.00000000 0.24519000 0.00000000 1.0
F F22 1 0.75481000 0.50000000 0.50000000 1.0
F F23 1 0.74519000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.75481000 1.0
F F25 1 0.00000000 0.00000000 0.24519000 1.0
F F26 1 0.00000000 0.25481000 0.50000000 1.0
F F27 1 0.00000000 0.74519000 0.50000000 1.0
F F28 1 0.25481000 0.00000000 0.50000000 1.0
F F29 1 0.24519000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.75481000 1.0
F F31 1 0.50000000 0.50000000 0.24519000 1.0
F F32 1 0.50000000 0.75481000 0.50000000 1.0
F F33 1 0.50000000 0.24519000 0.50000000 1.0
F F34 1 0.25481000 0.50000000 0.00000000 1.0
F F35 1 0.24519000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.25481000 1.0
F F37 1 0.50000000 0.00000000 0.74519000 1.0
F F38 1 0.50000000 0.25481000 0.00000000 1.0
F F39 1 0.50000000 0.74519000 0.00000000 1.0
|
[
[
1.8289082492021698,
1.2932334251788704,
3.1677620099999984
],
[
5.48672474760651,
3.879700275536611,
9.50328603
],
[
3.6578164984043395,
2.586466850357741,
6.335524019999999
],
[
0,
0,
0
],
[
5.52191294232116,
3.9045820866370526,
6.3355240199999985
],
[
1.7937200544875203,
1.268351614078429,
6.335524019999999
],
[
4.58986472036275,
1.268351614078429,
4.721169144463799
],
[
2.7257682764459292,
3.9045820866370526,
7.9498788955362
],
[
4.58986472036275,
1.268351614078429,
7.949878895536199
],
[
2.7257682764459292,
3.9045820866370526,
4.7211691444638
]
] |
[
[
5.486724747606511,
0,
3.1677620099999992
],
[
1.8289082492021687,
5.172933700715482,
3.1677620100000006
],
[
0,
0,
6.335524019999999
]
] |
[
37,
37,
11,
70,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.135747
| 0
| 0.049927
| 225
| 225
|
[
"F",
"Na",
"Rb",
"Yb"
] |
mp-22416
|
mp-22416
|
SmTiO3
|
# generated using pymatgen
data_SmTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43578100
_cell_length_b 5.74830000
_cell_length_c 7.79057900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiO3
_chemical_formula_sum 'Sm4 Ti4 O12'
_cell_volume 243.42832612
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.01855300 0.93377800 0.75000000 1
Sm Sm1 1 0.51855300 0.56622200 0.25000000 1
Sm Sm2 1 0.48144700 0.43377800 0.75000000 1
Sm Sm3 1 0.98144700 0.06622200 0.25000000 1
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1
Ti Ti7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69592200 0.29838400 0.44816700 1
O O9 1 0.19592200 0.20161600 0.55183300 1
O O10 1 0.80407800 0.79838400 0.05183300 1
O O11 1 0.30407800 0.70161600 0.94816700 1
O O12 1 0.30407800 0.70161600 0.55183300 1
O O13 1 0.80407800 0.79838400 0.44816700 1
O O14 1 0.19592200 0.20161600 0.94816700 1
O O15 1 0.69592200 0.29838400 0.05183300 1
O O16 1 0.10506800 0.46523500 0.25000000 1
O O17 1 0.60506800 0.03476500 0.75000000 1
O O18 1 0.39493200 0.96523500 0.25000000 1
O O19 1 0.89493200 0.53476500 0.75000000 1
|
# generated using pymatgen
data_SmTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43578100
_cell_length_b 5.74830000
_cell_length_c 7.79057900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiO3
_chemical_formula_sum 'Sm4 Ti4 O12'
_cell_volume 243.42832612
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.01855300 0.93377800 0.75000000 1.0
Sm Sm1 1 0.51855300 0.56622200 0.25000000 1.0
Sm Sm2 1 0.48144700 0.43377800 0.75000000 1.0
Sm Sm3 1 0.98144700 0.06622200 0.25000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69592200 0.29838400 0.44816700 1.0
O O9 1 0.19592200 0.20161600 0.55183300 1.0
O O10 1 0.80407800 0.79838400 0.05183300 1.0
O O11 1 0.30407800 0.70161600 0.94816700 1.0
O O12 1 0.30407800 0.70161600 0.55183300 1.0
O O13 1 0.80407800 0.79838400 0.44816700 1.0
O O14 1 0.19592200 0.20161600 0.94816700 1.0
O O15 1 0.69592200 0.29838400 0.05183300 1.0
O O16 1 0.10506800 0.46523500 0.25000000 1.0
O O17 1 0.60506800 0.03476500 0.75000000 1.0
O O18 1 0.39493200 0.96523500 0.25000000 1.0
O O19 1 0.89493200 0.53476500 0.75000000 1.0
|
[
[
0.10085004489299967,
5.3676360774,
5.842934250000001
],
[
2.8187405448930005,
3.2548139226000004,
1.9476447500000005
],
[
2.6170404551070003,
2.4934860774,
5.842934250000001
],
[
5.3349309551070005,
0.38066392260000004,
1.9476447500000005
],
[
-1.7599092988846826e-16,
2.87415,
3.8952895
],
[
2.7178905,
0,
3.8952895
],
[
2.7178905,
0,
1.6642279506289999e-16
],
[
-1.7599092988846826e-16,
2.87415,
1.7599092988846826e-16
],
[
3.7828795850820005,
1.7152007472,
3.4914804186930004
],
[
1.064989085082,
1.1589492528,
4.299098581307001
],
[
4.370791914918,
4.5893507472,
0.40380908130700055
],
[
1.652901414918,
4.0330992528000005,
7.386769918693
],
[
1.652901414918,
4.0330992528000005,
4.299098581307001
],
[
4.370791914918,
4.5893507472,
3.4914804186930004
],
[
1.064989085082,
1.1589492528,
7.386769918693
],
[
3.7828795850820005,
1.7152007472,
0.40380908130700033
],
[
0.5711266381079999,
2.6743103505000003,
1.9476447500000003
],
[
3.2890171381080004,
0.1998396495,
5.84293425
],
[
2.146763861892,
5.5484603505,
1.9476447500000005
],
[
4.864654361892,
3.0739896495000005,
5.842934250000001
]
] |
[
[
5.435781,
0,
3.3284559012579997e-16
],
[
-3.5198185977693653e-16,
5.7483,
3.5198185977693653e-16
],
[
0,
0,
7.790579
]
] |
[
62,
62,
62,
62,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.591573
| 0
| 0.048608
| 62
| 62
|
[
"O",
"Sm",
"Ti"
] |
mp-13811
|
mp-13811
|
Ba2MgUO6
|
# generated using pymatgen
data_Ba2MgUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99504080
_cell_length_b 5.99504080
_cell_length_c 5.99504080
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgUO6
_chemical_formula_sum 'Ba2 Mg1 U1 O6'
_cell_volume 152.35665547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74733500 0.25266500 0.74733500 1
O O5 1 0.25266500 0.25266500 0.74733500 1
O O6 1 0.74733500 0.74733500 0.25266500 1
O O7 1 0.74733500 0.25266500 0.25266500 1
O O8 1 0.25266500 0.74733500 0.25266500 1
O O9 1 0.25266500 0.74733500 0.74733500 1
|
# generated using pymatgen
data_Ba2MgUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47826801
_cell_length_b 8.47826801
_cell_length_c 8.47826801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgUO6
_chemical_formula_sum 'Ba8 Mg4 U4 O24'
_cell_volume 609.42662324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
U U12 1 0.00000000 0.50000000 0.00000000 1.0
U U13 1 0.00000000 0.00000000 0.50000000 1.0
U U14 1 0.50000000 0.50000000 0.50000000 1.0
U U15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.24733500 1.0
O O17 1 0.75266500 0.50000000 0.00000000 1.0
O O18 1 0.74733500 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.25266500 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.75266500 1.0
O O21 1 0.00000000 0.74733500 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.74733500 1.0
O O23 1 0.75266500 0.00000000 0.50000000 1.0
O O24 1 0.74733500 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.75266500 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.25266500 1.0
O O27 1 0.00000000 0.24733500 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.74733500 1.0
O O29 1 0.25266500 0.50000000 0.50000000 1.0
O O30 1 0.24733500 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.25266500 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.25266500 1.0
O O33 1 0.50000000 0.74733500 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.24733500 1.0
O O35 1 0.25266500 0.00000000 0.00000000 1.0
O O36 1 0.24733500 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.75266500 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.75266500 1.0
O O39 1 0.50000000 0.24733500 0.00000000 1.0
|
[
[
5.191857629524183,
3.6711977367916635,
8.992561199999999
],
[
1.7306192098413944,
1.2237325789305549,
2.9975203999999986
],
[
0,
0,
0
],
[
3.461238419682787,
2.447465157861109,
5.995040799999998
],
[
4.317323824215029,
1.2367775682219542,
4.512257383731999
],
[
1.7490676106183018,
1.2367775682219542,
5.995040799999999
],
[
5.173409228747273,
3.6581527475002638,
5.9950408
],
[
2.6051530151505444,
3.6581527475002638,
4.512257383731999
],
[
2.605153015150545,
3.6581527475002646,
7.477824216267999
],
[
4.3173238242150305,
1.2367775682219548,
7.477824216268
]
] |
[
[
5.191857629524183,
0,
2.9975204
],
[
1.7306192098413944,
4.894930315722218,
2.9975204
],
[
0,
0,
5.995040799999999
]
] |
[
56,
56,
12,
92,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.460264
| 2.0589
| 0
| 225
| 225
|
[
"Ba",
"Mg",
"U",
"O"
] |
mp-1221202
|
mp-1221202
|
Na4Br(ClO4)3
|
# generated using pymatgen
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72602839
_cell_length_b 6.72602839
_cell_length_c 6.72602866
_cell_angle_alpha 90.59809426
_cell_angle_beta 90.59809426
_cell_angle_gamma 90.59810016
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Br(ClO4)3
_chemical_formula_sum 'Na4 Br1 Cl3 O12'
_cell_volume 304.23180634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06846600 0.06846600 0.06846600 1
Na Na1 1 0.57278100 0.92823200 0.43056400 1
Na Na2 1 0.92823200 0.43056400 0.57278100 1
Na Na3 1 0.43056400 0.57278100 0.92823200 1
Br Br4 1 0.40983700 0.40983700 0.40983700 1
Cl Cl5 1 0.91974900 0.58123700 0.08155900 1
Cl Cl6 1 0.58123700 0.08155900 0.91974900 1
Cl Cl7 1 0.08155900 0.91974900 0.58123700 1
O O8 1 0.50762100 0.60727800 0.29067300 1
O O9 1 0.60727800 0.29067300 0.50762100 1
O O10 1 0.29067300 0.50762100 0.60727800 1
O O11 1 0.00522200 0.40687400 0.19366200 1
O O12 1 0.09427700 0.69574700 0.99938600 1
O O13 1 0.80427200 0.49581500 0.90674900 1
O O14 1 0.49581500 0.90674900 0.80427200 1
O O15 1 0.40687400 0.19366200 0.00522200 1
O O16 1 0.69574700 0.99938600 0.09427700 1
O O17 1 0.99938600 0.09427700 0.69574700 1
O O18 1 0.90674900 0.80427200 0.49581500 1
O O19 1 0.19366200 0.00522200 0.40687400 1
|
# generated using pymatgen
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56155786
_cell_length_b 9.56155786
_cell_length_c 11.52757428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Br(ClO4)3
_chemical_formula_sum 'Na12 Br3 Cl9 O36'
_cell_volume 912.69542969
_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 0.00000000 0.00000000 0.06846600 1.0
Na Na1 1 0.92892200 0.21329500 0.64385900 1.0
Na Na2 1 0.28437300 0.07107800 0.64385900 1.0
Na Na3 1 0.78670500 0.71562700 0.64385900 1.0
Na Na4 1 0.66666667 0.33333333 0.40179933 1.0
Na Na5 1 0.59558867 0.54662833 0.97719233 1.0
Na Na6 1 0.95103967 0.40441133 0.97719233 1.0
Na Na7 1 0.45337167 0.04896033 0.97719233 1.0
Na Na8 1 0.33333333 0.66666667 0.73513267 1.0
Na Na9 1 0.26225533 0.87996167 0.31052567 1.0
Na Na10 1 0.61770633 0.73774467 0.31052567 1.0
Na Na11 1 0.12003833 0.38229367 0.31052567 1.0
Br Br12 1 0.00000000 0.00000000 0.40983700 1.0
Br Br13 1 0.66666667 0.33333333 0.74317033 1.0
Br Br14 1 0.33333333 0.66666667 0.07650367 1.0
Cl Cl15 1 0.39223400 0.44595600 0.52751500 1.0
Cl Cl16 1 0.05372200 0.60776600 0.52751500 1.0
Cl Cl17 1 0.55404400 0.94627800 0.52751500 1.0
Cl Cl18 1 0.05890067 0.77928933 0.86084833 1.0
Cl Cl19 1 0.72038867 0.94109933 0.86084833 1.0
Cl Cl20 1 0.22071067 0.27961133 0.86084833 1.0
Cl Cl21 1 0.72556733 0.11262267 0.19418167 1.0
Cl Cl22 1 0.38705533 0.27443267 0.19418167 1.0
Cl Cl23 1 0.88737733 0.61294467 0.19418167 1.0
O O24 1 0.03909700 0.17785100 0.46852400 1.0
O O25 1 0.13875400 0.96090300 0.46852400 1.0
O O26 1 0.82214900 0.86124600 0.46852400 1.0
O O27 1 0.80330267 0.00825733 0.20191933 1.0
O O28 1 0.49780700 0.59708400 0.59647000 1.0
O O29 1 0.06866000 0.82886300 0.73561200 1.0
O O30 1 0.76020300 0.93134000 0.73561200 1.0
O O31 1 0.20495467 0.19669733 0.20191933 1.0
O O32 1 0.09927700 0.50219300 0.59647000 1.0
O O33 1 0.40291600 0.90072300 0.59647000 1.0
O O34 1 0.17113700 0.23979700 0.73561200 1.0
O O35 1 0.99174267 0.79504533 0.20191933 1.0
O O36 1 0.70576367 0.51118433 0.80185733 1.0
O O37 1 0.80542067 0.29423633 0.80185733 1.0
O O38 1 0.48881567 0.19457933 0.80185733 1.0
O O39 1 0.46996933 0.34159067 0.53525267 1.0
O O40 1 0.16447367 0.93041733 0.92980333 1.0
O O41 1 0.73532667 0.16219633 0.06894533 1.0
O O42 1 0.42686967 0.26467333 0.06894533 1.0
O O43 1 0.87162133 0.53003067 0.53525267 1.0
O O44 1 0.76594367 0.83552633 0.92980333 1.0
O O45 1 0.06958267 0.23405633 0.92980333 1.0
O O46 1 0.83780367 0.57313033 0.06894533 1.0
O O47 1 0.65840933 0.12837867 0.53525267 1.0
O O48 1 0.37243033 0.84451767 0.13519067 1.0
O O49 1 0.47208733 0.62756967 0.13519067 1.0
O O50 1 0.15548233 0.52791267 0.13519067 1.0
O O51 1 0.13663600 0.67492400 0.86858600 1.0
O O52 1 0.83114033 0.26375067 0.26313667 1.0
O O53 1 0.40199333 0.49552967 0.40227867 1.0
O O54 1 0.09353633 0.59800667 0.40227867 1.0
O O55 1 0.53828800 0.86336400 0.86858600 1.0
O O56 1 0.43261033 0.16885967 0.26313667 1.0
O O57 1 0.73624933 0.56738967 0.26313667 1.0
O O58 1 0.50447033 0.90646367 0.40227867 1.0
O O59 1 0.32507600 0.46171200 0.86858600 1.0
|
[
[
6.199092984399039,
6.264834174793658,
6.134718727530156
],
[
0.45237728970333146,
2.8731706962077306,
3.795009072518786
],
[
3.824742287791169,
0.4826604493841251,
2.8284684257302497
],
[
2.832930644688022,
3.8296209404678754,
0.4127386645791094
],
[
3.9273663794900564,
3.969015979125561,
3.886582785379148
],
[
2.810764781237907,
0.5397110651477738,
6.142424809337158
],
[
6.147413588551097,
2.8163016632126325,
0.44588568439651977
],
[
0.47458022646334797,
6.1767799826218495,
2.7464939620685342
],
[
2.6063824676392415,
3.311390444310918,
4.7088109564005345
],
[
4.742831055859824,
2.641168445589013,
3.234380612352501
],
[
3.2612498937561187,
4.770428165481734,
2.557087874937106
],
[
3.9185881914417884,
6.690168271617446,
5.311966056153137
],
[
1.9820442587983553,
6.091247773346584,
-0.0808224060243502
],
[
3.377091498796212,
1.3163271156651437,
0.578068138348011
],
[
0.591404158509639,
3.390789191181793,
1.2745262682547642
],
[
5.38107613191127,
3.9889430066521068,
6.592649233838166
],
[
-0.01745635933641297,
2.0461889659244803,
6.070514201231638
],
[
6.091543144583289,
0.004129326662606006,
1.9827806474096563
],
[
1.3097844568691308,
0.6271398055612398,
3.370873598647414
],
[
6.633333060696827,
5.4228550528856365,
3.8629264590369186
]
] |
[
[
6.72566193659546,
0,
-0.07020981211329065
],
[
-0.0709472569390667,
6.725287724112762,
-0.07020981211329065
],
[
0,
0,
6.72602866
]
] |
[
11,
11,
11,
11,
35,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.060894
| 4.8747
| 0.030322
| 146
| 146
|
[
"Br",
"Cl",
"Na",
"O"
] |
mp-20188
|
mp-20188
|
GdCuAs2
|
# generated using pymatgen
data_GdCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92754700
_cell_length_b 3.92754700
_cell_length_c 9.92384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuAs2
_chemical_formula_sum 'Gd2 Cu2 As4'
_cell_volume 153.08145416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.76236100 1
Gd Gd1 1 0.50000000 0.00000000 0.23763900 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.50000000 0.50000000 0.00000000 1
As As5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.50000000 0.00000000 0.65750500 1
As As7 1 0.00000000 0.50000000 0.34249500 1
|
# generated using pymatgen
data_GdCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92754700
_cell_length_b 3.92754700
_cell_length_c 9.92384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuAs2
_chemical_formula_sum 'Gd2 Cu2 As4'
_cell_volume 153.08145416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.76236100 1.0
Gd Gd1 1 0.50000000 0.00000000 0.23763900 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.00000000 0.00000000 0.00000000 1.0
As As6 1 0.50000000 0.00000000 0.65750500 1.0
As As7 1 0.00000000 0.50000000 0.34249500 1.0
|
[
[
-1.2024644655126976e-16,
1.9637735,
7.5655493486009995
],
[
1.9637735,
0,
2.358291651399
],
[
0,
0,
4.9619205
],
[
1.9637734999999998,
1.9637735,
4.9619205
],
[
1.9637734999999998,
1.9637735,
2.404928931025395e-16
],
[
0,
0,
0
],
[
1.9637735,
0,
6.524975076705
],
[
-1.2024644655126976e-16,
1.9637735,
3.398865923295
]
] |
[
[
3.927547,
0,
2.404928931025395e-16
],
[
-2.404928931025395e-16,
3.927547,
2.404928931025395e-16
],
[
0,
0,
9.923841
]
] |
[
64,
64,
29,
29,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.833447
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Gd"
] |
mp-2463
|
mp-2463
|
LuFe2
|
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05312789
_cell_length_b 5.05312789
_cell_length_c 5.05312789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2
_chemical_formula_sum 'Lu2 Fe4'
_cell_volume 91.23592365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.12500000 0.12500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.12500000 1
Fe Fe4 1 0.12500000 0.62500000 0.12500000 1
Fe Fe5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14620199
_cell_length_b 7.14620199
_cell_length_c 7.14620199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2
_chemical_formula_sum 'Lu8 Fe16'
_cell_volume 364.94369374
_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 0.50000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu5 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe9 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe11 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe12 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe13 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe15 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe16 1 0.62500000 0.12500000 0.12500000 1.0
Fe Fe17 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe19 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe20 1 0.62500000 0.62500000 0.62500000 1.0
Fe Fe21 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
2.9174247475411055,
2.0629308225877665,
5.053127889999999
],
[
1.4587123737705527,
1.0314654112938832,
2.526563945
],
[
2.917424747541106,
3.610128939528593,
7.579691835
],
[
5.105493308196935,
3.610128939528593,
6.3164098625000005
],
[
5.105493308196935,
3.6101289395285923,
8.8429738075
],
[
4.376137121311658,
1.5471981169408255,
7.579691835000001
]
] |
[
[
4.376137121311658,
0,
2.526563945000001
],
[
1.458712373770553,
4.125861645175535,
2.5265639450000004
],
[
0,
0,
5.05312789
]
] |
[
71,
71,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.175061
| 0
| 0
| 227
| 227
|
[
"Lu",
"Fe"
] |
mp-22575
|
mp-22575
|
Sc3As2
|
# generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84419400
_cell_length_b 10.33223500
_cell_length_c 10.45526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 415.27388119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13239700 0.04864600 1
Sc Sc1 1 0.75000000 0.86760300 0.95135400 1
Sc Sc2 1 0.25000000 0.36760300 0.54864600 1
Sc Sc3 1 0.75000000 0.63239700 0.45135400 1
Sc Sc4 1 0.25000000 0.06364400 0.37214000 1
Sc Sc5 1 0.75000000 0.93635600 0.62786000 1
Sc Sc6 1 0.25000000 0.43635600 0.87214000 1
Sc Sc7 1 0.75000000 0.56364400 0.12786000 1
Sc Sc8 1 0.25000000 0.79646400 0.22311900 1
Sc Sc9 1 0.75000000 0.20353600 0.77688100 1
Sc Sc10 1 0.25000000 0.70353600 0.72311900 1
Sc Sc11 1 0.75000000 0.29646400 0.27688100 1
As As12 1 0.25000000 0.49464600 0.31309700 1
As As13 1 0.75000000 0.50535400 0.68690300 1
As As14 1 0.25000000 0.00535400 0.81309700 1
As As15 1 0.75000000 0.99464600 0.18690300 1
As As16 1 0.25000000 0.82094200 0.48650500 1
As As17 1 0.75000000 0.17905800 0.51349500 1
As As18 1 0.25000000 0.67905800 0.98650500 1
As As19 1 0.75000000 0.32094200 0.01349500 1
|
# generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84419400
_cell_length_b 10.33223500
_cell_length_c 10.45526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 415.27388119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13239700 0.04864600 1.0
Sc Sc1 1 0.75000000 0.86760300 0.95135400 1.0
Sc Sc2 1 0.25000000 0.36760300 0.54864600 1.0
Sc Sc3 1 0.75000000 0.63239700 0.45135400 1.0
Sc Sc4 1 0.25000000 0.06364400 0.37214000 1.0
Sc Sc5 1 0.75000000 0.93635600 0.62786000 1.0
Sc Sc6 1 0.25000000 0.43635600 0.87214000 1.0
Sc Sc7 1 0.75000000 0.56364400 0.12786000 1.0
Sc Sc8 1 0.25000000 0.79646400 0.22311900 1.0
Sc Sc9 1 0.75000000 0.20353600 0.77688100 1.0
Sc Sc10 1 0.25000000 0.70353600 0.72311900 1.0
Sc Sc11 1 0.75000000 0.29646400 0.27688100 1.0
As As12 1 0.25000000 0.49464600 0.31309700 1.0
As As13 1 0.75000000 0.50535400 0.68690300 1.0
As As14 1 0.25000000 0.00535400 0.81309700 1.0
As As15 1 0.75000000 0.99464600 0.18690300 1.0
As As16 1 0.25000000 0.82094200 0.48650500 1.0
As As17 1 0.75000000 0.17905800 0.51349500 1.0
As As18 1 0.25000000 0.67905800 0.98650500 1.0
As As19 1 0.75000000 0.32094200 0.01349500 1.0
|
[
[
0.9610484999999999,
1.367956917295,
0.5086068211900002
],
[
2.8831454999999995,
8.964278082705,
9.946658178810003
],
[
0.9610484999999998,
3.7981605827050005,
5.73623932119
],
[
2.8831454999999995,
6.534074417295001,
4.7190256788100005
],
[
0.9610485,
0.6575847643400001,
3.8908223171000005
],
[
2.8831454999999995,
9.67465023566,
6.564442682900001
],
[
0.9610484999999998,
4.50853273566,
9.118454817100002
],
[
2.8831454999999995,
5.8237022643400005,
1.3368101829000005
],
[
0.9610484999999994,
8.22925321704,
2.332768271535001
],
[
2.8831455,
2.10298178296,
8.122496728465002
],
[
0.9610484999999995,
7.269099282960001,
7.560400771535001
],
[
2.8831455,
3.06313571704,
2.8948642284650004
],
[
0.9610484999999996,
5.11079871381,
3.273512105705001
],
[
2.8831454999999995,
5.22143628619,
7.181752894295001
],
[
0.9610485,
0.055318786190000004,
8.501144605705
],
[
2.8831454999999995,
10.27691621381,
1.9541203942950012
],
[
0.9610484999999994,
8.48216566537,
5.086538698825001
],
[
2.8831455,
1.8500693346300001,
5.368726301175001
],
[
0.9610484999999995,
7.016186834630001,
10.314171198825
],
[
2.8831455,
3.3160481653700002,
0.1410938011750004
]
] |
[
[
3.844194,
0,
2.35388993870073e-16
],
[
-6.326669260394127e-16,
10.332235,
6.326669260394127e-16
],
[
0,
0,
10.455265
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.154053
| 0
| 0.012035
| 62
| 62
|
[
"As",
"Sc"
] |
mp-7140
|
mp-7140
|
SiC
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09200759
_cell_length_b 3.09200759
_cell_length_c 5.07334700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si2 C2'
_cell_volume 42.00551753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.49958900 1
Si Si1 1 0.66666700 0.33333300 0.99958900 1
C C2 1 0.33333300 0.66666700 0.87541100 1
C C3 1 0.66666700 0.33333300 0.37541100 1
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09200759
_cell_length_b 3.09200759
_cell_length_c 5.07334700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si2 C2'
_cell_volume 42.00551387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.49958900 1.0
Si Si1 1 0.66666667 0.33333333 0.99958900 1.0
C C2 1 0.33333333 0.66666667 0.87541100 1.0
C C3 1 0.66666667 0.33333333 0.37541100 1.0
|
[
[
1.5460040013380154,
0.8925856675016598,
2.538758645617001
],
[
-1.8844215087154952e-16,
1.7851713350033198,
0.002085145617001236
],
[
1.5460040013380154,
0.8925856675016598,
0.6320832293830004
],
[
-1.8844215087154952e-16,
1.7851713350033198,
3.168756729383001
]
] |
[
[
3.092008002676031,
0,
8.758945805499945e-16
],
[
-1.5460040013380156,
2.6777570025049795,
1.8933085990164106e-16
],
[
0,
0,
5.073347
]
] |
[
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.200931
| 2.3029
| 0.00379
| 186
| 186
|
[
"Si",
"C"
] |
mp-2728
|
mp-2728
|
MnIr
|
# generated using pymatgen
data_MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66294900
_cell_length_b 2.66294900
_cell_length_c 3.66444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnIr
_chemical_formula_sum 'Mn1 Ir1'
_cell_volume 25.98569049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66294900
_cell_length_b 2.66294900
_cell_length_c 3.66444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnIr
_chemical_formula_sum 'Mn1 Ir1'
_cell_volume 25.98569049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.3314745,
1.3314745,
1.8322240000000003
],
[
0,
0,
0
]
] |
[
[
2.662949,
0,
1.6305859845713225e-16
],
[
-1.6305859845713225e-16,
2.662949,
1.6305859845713225e-16
],
[
0,
0,
3.664448
]
] |
[
25,
77
] |
[
1,
1,
1
] | -0.157734
| 0
| 0
| 123
| 123
|
[
"Mn",
"Ir"
] |
mp-30808
|
mp-30808
|
TbNi5
|
# generated using pymatgen
data_TbNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87334066
_cell_length_b 4.87334066
_cell_length_c 3.94046700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000892
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi5
_chemical_formula_sum 'Tb1 Ni5'
_cell_volume 81.04604541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87334066
_cell_length_b 4.87334066
_cell_length_c 3.94046700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi5
_chemical_formula_sum 'Tb1 Ni5'
_cell_volume 81.04605279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
5.386076941711327e-16,
1.4068121445021755,
2.4366705490172658
],
[
1.077215388342265e-15,
2.8136242890043506,
4.3803452986576956e-7
],
[
1.9702335000000009,
2.110218216753263,
-1.2183348364741025
],
[
1.9702335000000009,
2.110218216753263,
1.2183354935258979
],
[
1.9702335000000015,
4.220436433506526,
6.57051794306085e-7
]
] |
[
[
3.940467,
0,
2.412840149347887e-16
],
[
1.6158230825133976e-15,
4.220436433506526,
-2.436669672948206
],
[
0,
0,
4.87334066
]
] |
[
65,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.324779
| 0
| 0
| 191
| 191
|
[
"Tb",
"Ni"
] |
mp-1208964
|
mp-1208964
|
ScAgSn
|
# generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38823600
_cell_length_b 7.19768693
_cell_length_c 7.19768693
_cell_angle_alpha 120.00000856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAgSn
_chemical_formula_sum 'Sc3 Ag3 Sn3'
_cell_volume 196.88221003
_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
Sc Sc0 1 0.00000000 0.43776900 0.43776900 1
Sc Sc1 1 0.00000000 0.00000000 0.56223100 1
Sc Sc2 1 0.00000000 0.56223100 0.00000000 1
Ag Ag3 1 0.50000000 0.75501800 0.75501800 1
Ag Ag4 1 0.50000000 0.00000000 0.24498200 1
Ag Ag5 1 0.50000000 0.24498200 0.00000000 1
Sn Sn6 1 0.50000000 0.66666700 0.33333300 1
Sn Sn7 1 0.50000000 0.33333300 0.66666700 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19768646
_cell_length_b 7.19768646
_cell_length_c 4.38823600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAgSn
_chemical_formula_sum 'Sc3 Ag3 Sn3'
_cell_volume 196.88220146
_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
Sc Sc0 1 0.00000000 0.56223100 0.00000000 1.0
Sc Sc1 1 0.43776900 0.43776900 0.00000000 1.0
Sc Sc2 1 0.56223100 0.00000000 0.00000000 1.0
Ag Ag3 1 0.00000000 0.24498200 0.50000000 1.0
Ag Ag4 1 0.75501800 0.75501800 0.50000000 1.0
Ag Ag5 1 0.24498200 0.00000000 0.50000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.6708959538064535e-16,
2.728780175589887,
5.622225232850694
],
[
-2.1459479839928285e-16,
3.5045990166093945,
2.0233818837581765
],
[
-3.8168439377992817e-16,
6.233379192199281,
-0.44791832407279025
],
[
2.1941179999999996,
4.7063134909359166,
4.480496037866763
],
[
2.194118,
1.5270657012633646,
0.8816520978865371
],
[
2.1941179999999996,
6.233379192199281,
1.8355406567827797
],
[
2.194118,
2.0777930640664266,
3.5988437754226807
],
[
2.1941179999999996,
4.155586128132854,
6.208453602773144e-7
],
[
0,
0,
0
]
] |
[
[
4.388236,
0,
2.6870195856515924e-16
],
[
-3.816843937799282e-16,
6.233379192199282,
-3.5988425337319603
],
[
0,
0,
7.19768693
]
] |
[
21,
21,
21,
47,
47,
47,
50,
50,
50
] |
[
1,
1,
1
] | -0.460473
| 0
| 0.00026
| 189
| 189
|
[
"Ag",
"Sc",
"Sn"
] |
mp-8948
|
mp-8948
|
CeAsPd
|
# generated using pymatgen
data_CeAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36437285
_cell_length_b 4.36437285
_cell_length_c 7.84985600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001282
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsPd
_chemical_formula_sum 'Ce2 As2 Pd2'
_cell_volume 129.48991793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.66666700 0.33333300 0.25000000 1
As As3 1 0.33333300 0.66666700 0.75000000 1
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_CeAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36437285
_cell_length_b 4.36437285
_cell_length_c 7.84985600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsPd
_chemical_formula_sum 'Ce2 As2 Pd2'
_cell_volume 129.48993491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.66666667 0.33333333 0.25000000 1.0
As As3 1 0.33333333 0.66666667 0.75000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.25000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.924928
],
[
0,
0,
0
],
[
5.046196052017624e-16,
2.5197720025469965,
5.887392
],
[
2.1821860021484887,
1.259886001273498,
1.9624640000000018
],
[
2.1821860021484887,
1.259886001273498,
5.887392000000001
],
[
5.046196052017624e-16,
2.5197720025469965,
1.9624640000000015
]
] |
[
[
4.3643720042969765,
0,
1.2363259677075198e-15
],
[
-2.1821860021484882,
3.779658003820494,
2.672407620519056e-16
],
[
0,
0,
7.849856
]
] |
[
58,
58,
33,
33,
46,
46
] |
[
1,
1,
1
] | -1.10178
| 0
| 0
| 194
| 194
|
[
"Ce",
"As",
"Pd"
] |
mp-1223228
|
mp-1223228
|
La2CuSi3
|
# generated using pymatgen
data_La2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15021421
_cell_length_b 4.15021421
_cell_length_c 8.63175600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000338
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuSi3
_chemical_formula_sum 'La2 Cu1 Si3'
_cell_volume 128.75698505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.24812300 1
La La1 1 0.33333300 0.66666700 0.75187700 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Si Si3 1 0.66666700 0.33333300 0.50000000 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_La2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15021421
_cell_length_b 4.15021421
_cell_length_c 8.63175600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuSi3
_chemical_formula_sum 'La2 Cu1 Si3'
_cell_volume 128.75698931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.24812300 1.0
La La1 1 0.33333333 0.66666667 0.75187700 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Si Si3 1 0.66666667 0.33333333 0.50000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0751069989855124,
1.1980636660715522,
6.490018806012
],
[
2.0751069989855124,
1.1980636660715522,
2.1417371939880003
],
[
8.826193850611778e-16,
2.396127332143105,
8.631756
],
[
8.826193850611778e-16,
2.396127332143105,
4.3158780000000005
],
[
0,
0,
0
],
[
0,
0,
4.315878
]
] |
[
[
4.150213997971023,
0,
1.1756599419533981e-15
],
[
-2.07510699898551,
3.594190998214657,
2.54127327402618e-16
],
[
0,
0,
8.631756
]
] |
[
57,
57,
29,
14,
14,
14
] |
[
1,
1,
1
] | -0.634383
| 0
| 0
| 187
| 187
|
[
"Cu",
"La",
"Si"
] |
mp-861903
|
mp-861903
|
LiBiRh2
|
# generated using pymatgen
data_LiBiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49786239
_cell_length_b 4.49786239
_cell_length_c 4.49786239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiRh2
_chemical_formula_sum 'Li1 Bi1 Rh2'
_cell_volume 64.34332449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiBiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36093799
_cell_length_b 6.36093799
_cell_length_c 6.36093799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiRh2
_chemical_formula_sum 'Li4 Bi4 Rh8'
_cell_volume 257.37329719
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5968420616443924,
1.8362446314592054,
4.49786239
],
[
3.895263092466589,
2.754366947188808,
6.746793585
],
[
1.2984210308221966,
0.9181223157296027,
2.2489311950000004
]
] |
[
[
3.8952630924665903,
0,
2.2489311949999995
],
[
1.298421030822196,
3.6724892629184107,
2.2489311949999995
],
[
0,
0,
4.49786239
]
] |
[
3,
83,
45,
45
] |
[
1,
1,
1
] | -0.281717
| 0
| 0
| 225
| 225
|
[
"Bi",
"Li",
"Rh"
] |
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