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-14437
|
mp-14437
|
RbYO2
|
# generated using pymatgen
data_RbYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87446876
_cell_length_b 6.87446876
_cell_length_c 6.87446858
_cell_angle_alpha 29.66695732
_cell_angle_beta 29.66695732
_cell_angle_gamma 29.66695461
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYO2
_chemical_formula_sum 'Rb1 Y1 O2'
_cell_volume 70.46395187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77472000 0.77472000 0.77472000 1
O O3 1 0.22528000 0.22528000 0.22528000 1
|
# generated using pymatgen
data_RbYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51987414
_cell_length_b 3.51987414
_cell_length_c 19.70168359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYO2
_chemical_formula_sum 'Rb3 Y3 O6'
_cell_volume 211.39185033
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Y Y3 1 0.66666667 0.33333333 0.83333333 1.0
Y Y4 1 0.33333333 0.66666667 0.16666667 1.0
Y Y5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.77472000 1.0
O O7 1 0.33333333 0.66666667 0.89194667 1.0
O O8 1 0.66666667 0.33333333 0.10805333 1.0
O O9 1 0.00000000 0.00000000 0.22528000 1.0
O O10 1 0.33333333 0.66666667 0.44138667 1.0
O O11 1 0.66666667 0.33333333 0.55861333 1.0
|
[
[
0,
0,
0
],
[
2.4922655662522994,
1.5062279134868035,
4.3383593920992976
],
[
3.861615958973963,
2.333809778272993,
6.042280123303939
],
[
1.1229151735306362,
0.6786460487006142,
2.6344386608946597
]
] |
[
[
3.402570855579216,
0,
0.9011251020992979
],
[
1.5819602769253835,
3.012455826973607,
0.9011251020992979
],
[
0,
0,
6.87446858
]
] |
[
37,
39,
8,
8
] |
[
1,
1,
1
] | -3.022633
| 3.7009
| 0
| 166
| 166
|
[
"O",
"Rb",
"Y"
] |
mp-975109
|
mp-975109
|
RbNa3
|
# generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33619866
_cell_length_b 8.33619866
_cell_length_c 6.55704900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa3
_chemical_formula_sum 'Rb2 Na6'
_cell_volume 394.61641730
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Na Na2 1 0.15339200 0.30678500 0.25000000 1
Na Na3 1 0.69321500 0.84660800 0.25000000 1
Na Na4 1 0.15339200 0.84660800 0.25000000 1
Na Na5 1 0.84660800 0.69321500 0.75000000 1
Na Na6 1 0.30678500 0.15339200 0.75000000 1
Na Na7 1 0.84660800 0.15339200 0.75000000 1
|
# generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33619866
_cell_length_b 8.33619866
_cell_length_c 6.55704900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa3
_chemical_formula_sum 'Rb2 Na6'
_cell_volume 394.61643818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Na Na2 1 0.15339250 0.30678500 0.25000000 1.0
Na Na3 1 0.69321500 0.84660750 0.25000000 1.0
Na Na4 1 0.15339250 0.84660750 0.25000000 1.0
Na Na5 1 0.84660750 0.69321500 0.75000000 1.0
Na Na6 1 0.30678500 0.15339250 0.75000000 1.0
Na Na7 1 0.84660750 0.15339250 0.75000000 1.0
|
[
[
1.6392622500000018,
4.8129062867244405,
4.393255602022677e-7
],
[
4.917786750000001,
2.4064531433622203,
4.168099549662782
],
[
4.917786750000003,
6.111967448386807,
-2.250031158614459
],
[
4.917786750000001,
2.2147911827591362,
0.000004370267068946455
],
[
4.917786750000003,
6.111967448386807,
2.2500406106227224
],
[
1.6392622499999998,
1.1073919816998528,
6.418131147602801
],
[
1.639262250000002,
5.004568247327525,
4.168095618721273
],
[
1.6392622500000005,
1.1073919816998528,
1.9180593783656197
]
] |
[
[
6.557049,
0,
4.0150345348511765e-16
],
[
2.7639813540332886e-15,
7.2193594300866595,
-4.168098671011659
],
[
0,
0,
8.33619866
]
] |
[
37,
37,
11,
11,
11,
11,
11,
11
] |
[
1,
1,
1
] | 0.051915
| 0
| 0.051915
| 194
| 194
|
[
"Na",
"Rb"
] |
mp-1220795
|
mp-1220795
|
Nb12Sn3Sb
|
# generated using pymatgen
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166700
_cell_length_b 5.33528800
_cell_length_c 10.64233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb12Sn3Sb
_chemical_formula_sum 'Nb12 Sn3 Sb1'
_cell_volume 302.16392351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.37745400 1
Nb Nb1 1 0.00000000 0.50000000 0.87854300 1
Nb Nb2 1 0.50000000 0.24479700 0.00000000 1
Nb Nb3 1 0.50000000 0.24623300 0.50000000 1
Nb Nb4 1 0.75478800 0.00000000 0.25068900 1
Nb Nb5 1 0.75478800 0.00000000 0.74931100 1
Nb Nb6 1 0.00000000 0.50000000 0.12145700 1
Nb Nb7 1 0.00000000 0.50000000 0.62254600 1
Nb Nb8 1 0.50000000 0.75520300 0.00000000 1
Nb Nb9 1 0.50000000 0.75376700 0.50000000 1
Nb Nb10 1 0.24521200 0.00000000 0.25068900 1
Nb Nb11 1 0.24521200 0.00000000 0.74931100 1
Sn Sn12 1 0.50000000 0.50000000 0.25005600 1
Sn Sn13 1 0.50000000 0.50000000 0.74994400 1
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1
Sb Sb15 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Nb12Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166700
_cell_length_b 5.33528800
_cell_length_c 10.64233800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb12Sn3Sb
_chemical_formula_sum 'Nb12 Sn3 Sb1'
_cell_volume 302.16392351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.37745400 1.0
Nb Nb1 1 0.00000000 0.50000000 0.87854300 1.0
Nb Nb2 1 0.50000000 0.24479700 0.00000000 1.0
Nb Nb3 1 0.50000000 0.24623300 0.50000000 1.0
Nb Nb4 1 0.75478800 0.00000000 0.25068900 1.0
Nb Nb5 1 0.75478800 0.00000000 0.74931100 1.0
Nb Nb6 1 0.00000000 0.50000000 0.12145700 1.0
Nb Nb7 1 0.00000000 0.50000000 0.62254600 1.0
Nb Nb8 1 0.50000000 0.75520300 0.00000000 1.0
Nb Nb9 1 0.50000000 0.75376700 0.50000000 1.0
Nb Nb10 1 0.24521200 0.00000000 0.25068900 1.0
Nb Nb11 1 0.24521200 0.00000000 0.74931100 1.0
Sn Sn12 1 0.50000000 0.50000000 0.25005600 1.0
Sn Sn13 1 0.50000000 0.50000000 0.74994400 1.0
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.633460842932321e-16,
2.667644,
4.016993047452001
],
[
-1.633460842932321e-16,
2.667644,
9.349751553534
],
[
2.6608335,
1.306062496536,
2.429023242354131e-16
],
[
2.6608335,
1.313723970104,
5.321169
],
[
4.016730391596,
0,
2.6679170708820004
],
[
4.016730391596,
0,
7.974420929118
],
[
-1.633460842932321e-16,
2.667644,
1.2925864464660002
],
[
-1.633460842932321e-16,
2.667644,
6.625344952548001
],
[
2.6608334999999994,
4.029225503464,
4.0964796723495593e-16
],
[
2.6608334999999994,
4.021564029896,
5.321169
],
[
1.304936608404,
0,
2.6679170708820004
],
[
1.304936608404,
0,
7.974420929118
],
[
2.6608335,
2.667644,
2.6611804709280005
],
[
2.6608335,
2.667644,
7.981157529072001
],
[
0,
0,
0
],
[
0,
0,
5.321169
]
] |
[
[
5.321667,
0,
3.2585812288390486e-16
],
[
-3.266921685864642e-16,
5.335288,
3.266921685864642e-16
],
[
0,
0,
10.642338
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
51
] |
[
1,
1,
1
] | -0.204101
| 0
| 0.000151
| 47
| 47
|
[
"Nb",
"Sb",
"Sn"
] |
mp-1224
|
mp-1224
|
HgO
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73885200
_cell_length_b 5.79659500
_cell_length_c 6.73969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg4 O4'
_cell_volume 146.06670002
_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
Hg Hg0 1 0.74292200 0.75000000 0.61526100 1
Hg Hg1 1 0.24292200 0.25000000 0.88473900 1
Hg Hg2 1 0.25707800 0.25000000 0.38473900 1
Hg Hg3 1 0.75707800 0.75000000 0.11526100 1
O O4 1 0.06904500 0.75000000 0.86223300 1
O O5 1 0.56904500 0.25000000 0.63776700 1
O O6 1 0.93095500 0.25000000 0.13776700 1
O O7 1 0.43095500 0.75000000 0.36223300 1
|
# generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73885200
_cell_length_b 5.79659500
_cell_length_c 6.73969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg4 O4'
_cell_volume 146.06670002
_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
Hg Hg0 1 0.74292200 0.75000000 0.38473900 1.0
Hg Hg1 1 0.24292200 0.25000000 0.11526100 1.0
Hg Hg2 1 0.25707800 0.25000000 0.61526100 1.0
Hg Hg3 1 0.75707800 0.75000000 0.88473900 1.0
O O4 1 0.06904500 0.75000000 0.13776700 1.0
O O5 1 0.56904500 0.25000000 0.36223300 1.0
O O6 1 0.93095500 0.25000000 0.86223300 1.0
O O7 1 0.43095500 0.75000000 0.63776700 1.0
|
[
[
2.7776754055439996,
4.34744625,
4.146669024351
],
[
0.9082494055439999,
1.44914875,
5.962867475649
],
[
0.9611765944559998,
1.44914875,
2.593021975649
],
[
2.830602594456,
4.34744625,
0.7768235243510004
],
[
0.2581490363399997,
4.34744625,
5.811183990003
],
[
2.12757503634,
1.44914875,
4.298352509997
],
[
3.4807029636599998,
1.44914875,
0.9285070099970003
],
[
1.6112769636599997,
4.34744625,
2.4413384900030004
]
] |
[
[
3.738852,
0,
2.28938656714284e-16
],
[
-3.549390756351776e-16,
5.796595,
3.549390756351776e-16
],
[
0,
0,
6.739691
]
] |
[
80,
80,
80,
80,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.638053
| 1.2482
| 0
| 62
| 62
|
[
"Hg",
"O"
] |
mp-1183658
|
mp-1183658
|
Cd3Bi
|
# generated using pymatgen
data_Cd3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67029234
_cell_length_b 5.67029234
_cell_length_c 5.67029234
_cell_angle_alpha 130.41304372
_cell_angle_beta 130.41304372
_cell_angle_gamma 72.74730438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Bi
_chemical_formula_sum 'Cd3 Bi1'
_cell_volume 103.25540543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.25000000 0.50000000 1
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cd3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75566000
_cell_length_b 4.75566000
_cell_length_c 9.13106000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3Bi
_chemical_formula_sum 'Cd6 Bi2'
_cell_volume 206.51081110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.25000000 1.0
Cd Cd4 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.007678232027578,
1.0544702096785392,
0.8408660963249592
],
[
0.3884185398707437,
3.1634106290356176,
0.8408660961993006
],
[
1.6980483859491604,
2.1089404193570784,
-1.9942800737378699
],
[
0,
0,
0
]
] |
[
[
4.317308078105995,
0,
-1.9942800736122113
],
[
-0.9212113062076734,
4.217880838714157,
-1.9942800738635285
],
[
0,
0,
5.67029234
]
] |
[
48,
48,
48,
83
] |
[
1,
1,
1
] | 0.073085
| 0
| 0.073085
| 139
| 139
|
[
"Bi",
"Cd"
] |
mp-1105571
|
mp-1105571
|
UReC2
|
# generated using pymatgen
data_UReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19794100
_cell_length_b 5.59783900
_cell_length_c 11.00886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UReC2
_chemical_formula_sum 'U4 Re4 C8'
_cell_volume 197.07589837
_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 0.08302900 0.85854300 1
U U1 1 0.25000000 0.58302900 0.64145700 1
U U2 1 0.75000000 0.91697100 0.14145700 1
U U3 1 0.75000000 0.41697100 0.35854300 1
Re Re4 1 0.25000000 0.41924300 0.10386700 1
Re Re5 1 0.25000000 0.91924300 0.39613300 1
Re Re6 1 0.75000000 0.58075700 0.89613300 1
Re Re7 1 0.75000000 0.08075700 0.60386700 1
C C8 1 0.25000000 0.16025100 0.24373800 1
C C9 1 0.25000000 0.66025100 0.25626200 1
C C10 1 0.75000000 0.83974900 0.75626200 1
C C11 1 0.75000000 0.33974900 0.74373800 1
C C12 1 0.25000000 0.74398300 0.99342500 1
C C13 1 0.25000000 0.24398300 0.50657500 1
C C14 1 0.75000000 0.25601700 0.00657500 1
C C15 1 0.75000000 0.75601700 0.49342500 1
|
# generated using pymatgen
data_UReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19794100
_cell_length_b 5.59783900
_cell_length_c 11.00886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UReC2
_chemical_formula_sum 'U4 Re4 C8'
_cell_volume 197.07589837
_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 0.58302900 0.35854300 1.0
U U1 1 0.25000000 0.08302900 0.14145700 1.0
U U2 1 0.75000000 0.41697100 0.64145700 1.0
U U3 1 0.75000000 0.91697100 0.85854300 1.0
Re Re4 1 0.25000000 0.91924300 0.60386700 1.0
Re Re5 1 0.25000000 0.41924300 0.89613300 1.0
Re Re6 1 0.75000000 0.08075700 0.39613300 1.0
Re Re7 1 0.75000000 0.58075700 0.10386700 1.0
C C8 1 0.25000000 0.66025100 0.74373800 1.0
C C9 1 0.25000000 0.16025100 0.75626200 1.0
C C10 1 0.75000000 0.33974900 0.25626200 1.0
C C11 1 0.75000000 0.83974900 0.24373800 1.0
C C12 1 0.25000000 0.24398300 0.49342500 1.0
C C13 1 0.25000000 0.74398300 0.00657500 1.0
C C14 1 0.75000000 0.75601700 0.50657500 1.0
C C15 1 0.75000000 0.25601700 0.99342500 1.0
|
[
[
0.79948525,
0.464782974331,
9.451586559324
],
[
0.7994852499999998,
3.2637024743309997,
7.061715440676001
],
[
2.3984557499999997,
5.133056025668999,
1.5572814406760005
],
[
2.39845575,
2.334136525669,
3.947152559324
],
[
0.7994852499999999,
2.3468548158769997,
1.143458092556
],
[
0.7994852499999997,
5.1457743158769995,
4.360975907444001
],
[
2.39845575,
3.2509841841229994,
9.865409907443999
],
[
2.39845575,
0.45206468412299994,
6.647892092556001
],
[
0.79948525,
0.8970592975889999,
2.6832794685840002
],
[
0.7994852499999998,
3.695978797589,
2.821154531416
],
[
2.3984557499999997,
4.700779702410999,
8.325588531416
],
[
2.39845575,
1.901860202411,
8.187713468584
],
[
0.7994852499999998,
4.164697052736999,
10.9364846929
],
[
0.7994852499999999,
1.365777552737,
5.5768173071
],
[
2.39845575,
1.4331419472629998,
0.07238330710000024
],
[
2.3984557499999997,
4.232061447263,
5.4320506929
]
] |
[
[
3.197941,
0,
1.958174104756043e-16
],
[
-3.42768780674611e-16,
5.597839,
3.42768780674611e-16
],
[
0,
0,
11.008868
]
] |
[
92,
92,
92,
92,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.173462
| 0
| 0
| 62
| 62
|
[
"C",
"Re",
"U"
] |
mp-13819
|
mp-13819
|
KAgF3
|
# generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788600
_cell_length_b 4.39788600
_cell_length_c 4.39788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgF3
_chemical_formula_sum 'K1 Ag1 F3'
_cell_volume 85.06127786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.00000000 0.00000000 0.50000000 1
F F3 1 0.50000000 0.00000000 0.00000000 1
F F4 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_KAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788600
_cell_length_b 4.39788600
_cell_length_c 4.39788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgF3
_chemical_formula_sum 'K1 Ag1 F3'
_cell_volume 85.06127786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.00000000 0.00000000 0.50000000 1.0
F F3 1 0.50000000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.198943,
2.198943,
2.1989430000000003
],
[
0,
0,
0
],
[
0,
0,
2.198943
],
[
2.198943,
0,
1.346464253228739e-16
],
[
-1.346464253228739e-16,
2.198943,
1.346464253228739e-16
]
] |
[
[
4.397886,
0,
2.692928506457478e-16
],
[
-2.692928506457478e-16,
4.397886,
2.692928506457478e-16
],
[
0,
0,
4.397886
]
] |
[
19,
47,
9,
9,
9
] |
[
1,
1,
1
] | -2.119452
| 0
| 0.001877
| 221
| 221
|
[
"Ag",
"F",
"K"
] |
mp-1079332
|
mp-1079332
|
HfCuSiAs
|
# generated using pymatgen
data_HfCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65462900
_cell_length_b 3.65462900
_cell_length_c 9.57147300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSiAs
_chemical_formula_sum 'Hf2 Cu2 Si2 As2'
_cell_volume 127.83959048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.78002100 1
Hf Hf1 1 0.50000000 0.00000000 0.21997900 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Si Si4 1 0.50000000 0.50000000 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.31851000 1
As As7 1 0.50000000 0.00000000 0.68149000 1
|
# generated using pymatgen
data_HfCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65462900
_cell_length_b 3.65462900
_cell_length_c 9.57147300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSiAs
_chemical_formula_sum 'Hf2 Cu2 Si2 As2'
_cell_volume 127.83959048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.78002100 1.0
Hf Hf1 1 0.50000000 0.00000000 0.21997900 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.50000000 0.50000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.31851000 1.0
As As7 1 0.50000000 0.00000000 0.68149000 1.0
|
[
[
-1.1189074267302732e-16,
1.8273145,
7.465949940932999
],
[
1.8273145,
0,
2.105523059067
],
[
1.8273144999999997,
1.8273145,
4.7857365
],
[
0,
0,
4.7857365
],
[
1.8273144999999997,
1.8273145,
2.2378148534605463e-16
],
[
0,
0,
0
],
[
-1.1189074267302732e-16,
1.8273145,
3.04860986523
],
[
1.8273145,
0,
6.52286313477
]
] |
[
[
3.654629,
0,
2.2378148534605463e-16
],
[
-2.2378148534605463e-16,
3.654629,
2.2378148534605463e-16
],
[
0,
0,
9.571473
]
] |
[
72,
72,
29,
29,
14,
14,
33,
33
] |
[
1,
1,
1
] | -0.52055
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Hf",
"Si"
] |
mp-1078313
|
mp-1078313
|
Bi2Pt
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65109815
_cell_length_b 6.65109815
_cell_length_c 6.32121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000146
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi6 Pt3'
_cell_volume 242.16879186
_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
Bi Bi0 1 0.00000000 0.00000000 0.33949700 1
Bi Bi1 1 0.66666700 0.33333300 0.21297600 1
Bi Bi2 1 0.33333300 0.66666700 0.21297600 1
Bi Bi3 1 0.60945200 0.00000000 0.73070400 1
Bi Bi4 1 0.00000000 0.60945200 0.73070400 1
Bi Bi5 1 0.39054800 0.39054800 0.73070400 1
Pt Pt6 1 0.26277200 0.00000000 0.00024700 1
Pt Pt7 1 0.00000000 0.26277200 0.00024700 1
Pt Pt8 1 0.73722800 0.73722800 0.00024700 1
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65109815
_cell_length_b 6.65109815
_cell_length_c 6.32121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi6 Pt3'
_cell_volume 242.16879568
_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
Bi Bi0 1 0.00000000 0.00000000 0.33949700 1.0
Bi Bi1 1 0.66666667 0.33333333 0.21297600 1.0
Bi Bi2 1 0.33333333 0.66666667 0.21297600 1.0
Bi Bi3 1 0.60945200 0.00000000 0.73070400 1.0
Bi Bi4 1 0.00000000 0.60945200 0.73070400 1.0
Bi Bi5 1 0.39054800 0.39054800 0.73070400 1.0
Pt Pt6 1 0.26277200 0.00000000 0.00024700 1.0
Pt Pt7 1 0.00000000 0.26277200 0.00024700 1.0
Pt Pt8 1 0.73722800 0.73722800 0.00024700 1.0
|
[
[
4.175184113157001,
0,
2.5565629300143004e-16
],
[
4.974951062256,
1.9200066254075607,
3.3255491239252386
],
[
4.974951062256001,
3.8400132508151215,
9.785047767142955e-8
],
[
1.7022789918240009,
2.249564242619016,
1.2987865974660628
],
[
1.702278991824,
2.3639627036059565e-16,
4.0535250697138
],
[
1.7022789918240013,
3.510455633603666,
4.624335704595854
],
[
6.319657658907002,
4.246447933307895,
2.4516880016712683
],
[
6.319657658907,
1.3993689139656767e-16,
1.7477223630718002
],
[
6.319657658907001,
1.513571942914786,
5.777237007032648
]
] |
[
[
6.321219,
0,
3.8706303075297165e-16
],
[
2.205263180330324e-15,
5.760019876222682,
-3.3255489282242827
],
[
0,
0,
6.651098149999999
]
] |
[
83,
83,
83,
83,
83,
83,
78,
78,
78
] |
[
1,
1,
1
] | -0.220948
| 0
| 0.026381
| 157
| 157
|
[
"Bi",
"Pt"
] |
mp-567652
|
mp-567652
|
Cs2LiYCl6
|
# generated using pymatgen
data_Cs2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51489045
_cell_length_b 7.51489045
_cell_length_c 7.51489045
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiYCl6
_chemical_formula_sum 'Cs2 Li1 Y1 Cl6'
_cell_volume 300.09099584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75031900 0.24968100 0.24968100 1
Cl Cl5 1 0.24968100 0.24968100 0.75031900 1
Cl Cl6 1 0.24968100 0.75031900 0.75031900 1
Cl Cl7 1 0.24968100 0.75031900 0.24968100 1
Cl Cl8 1 0.75031900 0.24968100 0.75031900 1
Cl Cl9 1 0.75031900 0.75031900 0.24968100 1
|
# generated using pymatgen
data_Cs2LiYCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62765999
_cell_length_b 10.62765999
_cell_length_c 10.62765999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiYCl6
_chemical_formula_sum 'Cs8 Li4 Y4 Cl24'
_cell_volume 1200.36398138
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24968100 0.00000000 1.0
Cl Cl17 1 0.74968100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75031900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74968100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25031900 1.0
Cl Cl21 1 0.75031900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74968100 0.50000000 1.0
Cl Cl23 1 0.74968100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25031900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24968100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75031900 1.0
Cl Cl27 1 0.75031900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24968100 0.50000000 1.0
Cl Cl29 1 0.24968100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75031900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24968100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75031900 1.0
Cl Cl33 1 0.25031900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74968100 0.00000000 1.0
Cl Cl35 1 0.24968100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25031900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74968100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25031900 1.0
Cl Cl39 1 0.25031900 0.50000000 0.00000000 1.0
|
[
[
2.169362012119024,
1.5339705896178566,
3.757445225000003
],
[
6.508086036357069,
4.601911768853563,
11.272335675
],
[
4.338724024238046,
3.06794117923571,
7.514890450000001
],
[
0,
0,
0
],
[
3.2526589652148026,
4.603869115325917,
5.633770587446453
],
[
2.1665939061915584,
1.5320132431455031,
7.51489045
],
[
5.42478908326129,
1.5320132431455025,
9.396010312553551
],
[
3.2526589652148026,
4.603869115325916,
9.396010312553551
],
[
5.42478908326129,
1.5320132431455045,
5.6337705874464525
],
[
6.510854142284532,
4.603869115325917,
7.514890450000005
]
] |
[
[
6.508086036357071,
0,
3.7574452250000006
],
[
2.169362012119022,
6.135882358471418,
3.757445225000002
],
[
0,
0,
7.5148904499999984
]
] |
[
55,
55,
3,
39,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.488602
| 4.9616
| 0
| 225
| 225
|
[
"Cs",
"Li",
"Y",
"Cl"
] |
mp-1185413
|
mp-1185413
|
LiPm2Co
|
# generated using pymatgen
data_LiPm2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97470127
_cell_length_b 4.97470127
_cell_length_c 4.97470127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Co
_chemical_formula_sum 'Li1 Pm2 Co1'
_cell_volume 87.05345675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiPm2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03529000
_cell_length_b 7.03529000
_cell_length_c 7.03529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Co
_chemical_formula_sum 'Li4 Pm8 Co4'
_cell_volume 348.21382773
_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
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
Co Co12 1 0.00000000 0.50000000 0.00000000 1.0
Co Co13 1 0.00000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.30821767605871,
3.0463699335688603,
7.462051905
],
[
1.436072558686238,
1.0154566445229525,
2.487350635
],
[
2.872145117372474,
2.0309132890459063,
4.97470127
]
] |
[
[
4.308217676058709,
0,
2.4873506350000003
],
[
1.4360725586862364,
4.061826578091815,
2.487350635
],
[
0,
0,
4.97470127
]
] |
[
3,
61,
61,
27
] |
[
1,
1,
1
] | 0.015699
| 0
| 0.015699
| 225
| 225
|
[
"Co",
"Li",
"Pm"
] |
mp-988
|
mp-988
|
Si3N4
|
# generated using pymatgen
data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66030772
_cell_length_b 7.66030772
_cell_length_c 2.92508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999754
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si6 N8'
_cell_volume 148.64885369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23124400 0.82513700 0.75000000 1
Si Si1 1 0.40610700 0.23124400 0.25000000 1
Si Si2 1 0.82513700 0.59389300 0.25000000 1
Si Si3 1 0.17486300 0.40610700 0.75000000 1
Si Si4 1 0.59389300 0.76875600 0.75000000 1
Si Si5 1 0.76875600 0.17486300 0.25000000 1
N N6 1 0.33333300 0.66666700 0.75000000 1
N N7 1 0.66666700 0.33333300 0.25000000 1
N N8 1 0.96932100 0.67005700 0.75000000 1
N N9 1 0.29926400 0.96932100 0.25000000 1
N N10 1 0.67005700 0.70073600 0.25000000 1
N N11 1 0.32994300 0.29926400 0.75000000 1
N N12 1 0.03067900 0.32994300 0.25000000 1
N N13 1 0.70073600 0.03067900 0.75000000 1
|
# generated using pymatgen
data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66030772
_cell_length_b 7.66030772
_cell_length_c 2.92508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si6 N8'
_cell_volume 148.64885019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23124400 0.82513700 0.75000000 1.0
Si Si1 1 0.40610700 0.23124400 0.25000000 1.0
Si Si2 1 0.82513700 0.59389300 0.25000000 1.0
Si Si3 1 0.17486300 0.40610700 0.75000000 1.0
Si Si4 1 0.59389300 0.76875600 0.75000000 1.0
Si Si5 1 0.76875600 0.17486300 0.25000000 1.0
N N6 1 0.33333333 0.66666667 0.75000000 1.0
N N7 1 0.66666667 0.33333333 0.25000000 1.0
N N8 1 0.96932100 0.67005700 0.75000000 1.0
N N9 1 0.29926400 0.96932100 0.25000000 1.0
N N10 1 0.67005700 0.70073600 0.25000000 1.0
N N11 1 0.32994300 0.29926400 0.75000000 1.0
N N12 1 0.03067900 0.32994300 0.25000000 1.0
N N13 1 0.70073600 0.03067900 0.75000000 1.0
|
[
[
0.7312712500000017,
5.099943640660081,
1.6049491529892155
],
[
2.1938137500000017,
3.939898782685973,
4.0461015956207165
],
[
2.193813750000001,
1.1600448579741085,
5.2191552773684995
],
[
0.7312712500000021,
5.473976392799975,
-1.3890017022008576
],
[
0.7312712500000007,
2.694122468088111,
-0.2159480204530742
],
[
2.193813750000001,
1.534077610114003,
2.225204422178425
],
[
0.7312712500000014,
4.422680833849389,
-1.898882390523846e-7
],
[
2.1938137500000012,
2.211340416924695,
3.830153765055881
],
[
0.7312712500000002,
0.20352513795249894,
5.250348091472608
],
[
2.193813750000002,
4.648697515182428,
2.448915915106793
],
[
2.1938137500000012,
2.188848873544154,
-1.0287219684665423
],
[
0.7312712500000017,
4.445172377229931,
4.858875543634183
],
[
2.193813750000003,
6.430496112821586,
-1.4201945163049663
],
[
0.7312712500000008,
1.985323735591656,
1.3812376600608487
]
] |
[
[
2.925085,
0,
1.791097991241968e-16
],
[
2.5398806108729867e-15,
6.634021250774084,
-3.8301541448323584
],
[
0,
0,
7.66030772
]
] |
[
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.299595
| 4.2577
| 0
| 176
| 176
|
[
"Si",
"N"
] |
mp-1217111
|
mp-1217111
|
Ti5Al11
|
# generated using pymatgen
data_Ti5Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053800
_cell_length_b 3.92053800
_cell_length_c 16.46581100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Al11
_chemical_formula_sum 'Ti5 Al11'
_cell_volume 253.08969439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.37612700 1
Ti Ti1 1 0.00000000 0.00000000 0.87939800 1
Ti Ti2 1 0.00000000 0.00000000 0.11787100 1
Ti Ti3 1 0.50000000 0.50000000 0.61710600 1
Ti Ti4 1 0.50000000 0.50000000 0.13422500 1
Al Al5 1 0.50000000 0.00000000 0.00140900 1
Al Al6 1 0.00000000 0.50000000 0.49929800 1
Al Al7 1 0.50000000 0.00000000 0.49929800 1
Al Al8 1 0.00000000 0.50000000 0.00140900 1
Al Al9 1 0.00000000 0.50000000 0.24958600 1
Al Al10 1 0.50000000 0.00000000 0.74964100 1
Al Al11 1 0.50000000 0.00000000 0.24958600 1
Al Al12 1 0.00000000 0.50000000 0.74964100 1
Al Al13 1 0.00000000 0.00000000 0.62541200 1
Al Al14 1 0.00000000 0.00000000 0.37460600 1
Al Al15 1 0.50000000 0.50000000 0.87538800 1
|
# generated using pymatgen
data_Ti5Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053800
_cell_length_b 3.92053800
_cell_length_c 16.46581100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Al11
_chemical_formula_sum 'Ti5 Al11'
_cell_volume 253.08969439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.37612700 1.0
Ti Ti1 1 0.00000000 0.00000000 0.87939800 1.0
Ti Ti2 1 0.00000000 0.00000000 0.11787100 1.0
Ti Ti3 1 0.50000000 0.50000000 0.61710600 1.0
Ti Ti4 1 0.50000000 0.50000000 0.13422500 1.0
Al Al5 1 0.50000000 0.00000000 0.00140900 1.0
Al Al6 1 0.00000000 0.50000000 0.49929800 1.0
Al Al7 1 0.50000000 0.00000000 0.49929800 1.0
Al Al8 1 0.00000000 0.50000000 0.00140900 1.0
Al Al9 1 0.00000000 0.50000000 0.24958600 1.0
Al Al10 1 0.50000000 0.00000000 0.74964100 1.0
Al Al11 1 0.50000000 0.00000000 0.24958600 1.0
Al Al12 1 0.00000000 0.50000000 0.74964100 1.0
Al Al13 1 0.00000000 0.00000000 0.62541200 1.0
Al Al14 1 0.00000000 0.00000000 0.37460600 1.0
Al Al15 1 0.50000000 0.50000000 0.87538800 1.0
|
[
[
1.9602689999999998,
1.960269,
6.193236093996999
],
[
0,
0,
14.480001261778
],
[
0,
0,
1.9408416083809998
],
[
1.9602689999999998,
1.960269,
10.161150762966
],
[
1.9602689999999998,
1.960269,
2.210123481475
],
[
1.960269,
0,
0.02320032769900012
],
[
-1.2003185781588915e-16,
1.960269,
8.221346500677999
],
[
1.960269,
0,
8.221346500677999
],
[
-1.2003185781588915e-16,
1.960269,
0.02320032769900012
],
[
-1.2003185781588915e-16,
1.960269,
4.109635904246
],
[
1.960269,
0,
12.343447023850999
],
[
1.960269,
0,
4.109635904246
],
[
-1.2003185781588915e-16,
1.960269,
12.343447023850999
],
[
0,
0,
10.297915789131999
],
[
0,
0,
6.168191595465999
],
[
1.9602689999999998,
1.960269,
14.413973359668
]
] |
[
[
3.920538,
0,
2.400637156317783e-16
],
[
-2.400637156317783e-16,
3.920538,
2.400637156317783e-16
],
[
0,
0,
16.465811
]
] |
[
22,
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.405525
| 0
| 0.015818
| 99
| 99
|
[
"Al",
"Ti"
] |
mp-1226048
|
mp-1226048
|
CoNiTe4
|
# generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83923400
_cell_length_b 5.44917400
_cell_length_c 6.66269658
_cell_angle_alpha 89.75566201
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiTe4
_chemical_formula_sum 'Co1 Ni1 Te4'
_cell_volume 139.38670310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Te Te2 1 0.00000000 0.76574100 0.32865700 1
Te Te3 1 0.50000000 0.75844600 0.84125300 1
Te Te4 1 0.50000000 0.24155400 0.15874700 1
Te Te5 1 0.00000000 0.23425900 0.67134300 1
|
# generated using pymatgen
data_CoNiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44917400
_cell_length_b 3.83923400
_cell_length_c 6.66269658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24433799
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiTe4
_chemical_formula_sum 'Co1 Ni1 Te4'
_cell_volume 139.38670302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1.0
Te Te2 1 0.23425900 0.00000000 0.32865700 1.0
Te Te3 1 0.24155400 0.50000000 0.84125300 1.0
Te Te4 1 0.75844600 0.50000000 0.15874700 1.0
Te Te5 1 0.76574100 0.00000000 0.67134300 1.0
|
[
[
0,
0,
0
],
[
1.919617,
0,
3.33134829
],
[
-2.5549916425997044e-16,
4.172618006070957,
2.2075361173180776
],
[
1.9196169999999997,
4.1328666432024574,
5.6226382126292425
],
[
1.919617,
1.316257807585677,
1.0632963126094461
],
[
-7.816347658069296e-17,
1.2765064447171774,
4.4783984079206105
]
] |
[
[
3.839234,
0,
2.3508528146388445e-16
],
[
-3.336626408406634e-16,
5.449124450788134,
0.023237945238687514
],
[
0,
0,
6.66269658
]
] |
[
27,
28,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.506004
| 0
| 0
| 10
| 10
|
[
"Co",
"Ni",
"Te"
] |
mp-1189790
|
mp-1189790
|
NdFe4(CuO4)3
|
# generated using pymatgen
data_NdFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48359791
_cell_length_b 6.48359791
_cell_length_c 6.48359791
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFe4(CuO4)3
_chemical_formula_sum 'Nd1 Fe4 Cu3 O12'
_cell_volume 209.81007088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.16562700 0.85518400 0.68955700 1
O O9 1 0.83437300 0.14481600 0.31044300 1
O O10 1 0.83437300 0.52393000 0.68955700 1
O O11 1 0.16562700 0.47607000 0.31044300 1
O O12 1 0.85518400 0.68955700 0.16562700 1
O O13 1 0.14481600 0.31044300 0.83437300 1
O O14 1 0.52393000 0.68955700 0.83437300 1
O O15 1 0.47607000 0.31044300 0.16562700 1
O O16 1 0.68955700 0.16562700 0.85518400 1
O O17 1 0.31044300 0.83437300 0.14481600 1
O O18 1 0.68955700 0.83437300 0.52393000 1
O O19 1 0.31044300 0.16562700 0.47607000 1
|
# generated using pymatgen
data_NdFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48661400
_cell_length_b 7.48661400
_cell_length_c 7.48661400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFe4(CuO4)3
_chemical_formula_sum 'Nd2 Fe8 Cu6 O24'
_cell_volume 419.62014138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.16562700 0.68955700 1.0
O O17 1 0.50000000 0.33437300 0.81044300 1.0
O O18 1 0.50000000 0.33437300 0.18955700 1.0
O O19 1 0.00000000 0.16562700 0.31044300 1.0
O O20 1 0.16562700 0.68955700 0.00000000 1.0
O O21 1 0.33437300 0.81044300 0.50000000 1.0
O O22 1 0.33437300 0.18955700 0.50000000 1.0
O O23 1 0.16562700 0.31044300 0.00000000 1.0
O O24 1 0.68955700 0.00000000 0.16562700 1.0
O O25 1 0.81044300 0.50000000 0.33437300 1.0
O O26 1 0.18955700 0.50000000 0.33437300 1.0
O O27 1 0.31044300 0.00000000 0.16562700 1.0
O O28 1 0.50000000 0.66562700 0.18955700 1.0
O O29 1 0.00000000 0.83437300 0.31044300 1.0
O O30 1 0.00000000 0.83437300 0.68955700 1.0
O O31 1 0.50000000 0.66562700 0.81044300 1.0
O O32 1 0.66562700 0.18955700 0.50000000 1.0
O O33 1 0.83437300 0.31044300 0.00000000 1.0
O O34 1 0.83437300 0.68955700 0.00000000 1.0
O O35 1 0.66562700 0.81044300 0.50000000 1.0
O O36 1 0.18955700 0.50000000 0.66562700 1.0
O O37 1 0.31044300 0.00000000 0.83437300 1.0
O O38 1 0.68955700 0.00000000 0.83437300 1.0
O O39 1 0.81044300 0.50000000 0.66562700 1.0
|
[
[
0,
0,
0
],
[
1.5281986831790726,
2.646917762739228,
1.0805996514271148
],
[
3.056397366358145,
5.293835525478456,
-1.0805996521457715
],
[
-1.5281986831790733,
2.646917762739228,
-1.0805996514271146
],
[
3.056397366358146,
1.1879761361292648e-16,
5.40299825785423
],
[
1.5281986831790721,
2.6469177627392275,
4.322398606427115
],
[
-8.881784197001252e-16,
5.293835525478456,
-4.440892098500626e-16
],
[
4.584596049537218,
2.646917762739228,
-7.186566897132707e-10
],
[
1.3914524086108429,
0.8768020965784209,
2.057764304457684
],
[
1.6649449577473017,
4.4170334289000355,
0.1034349983965456
],
[
-0.6525011045517022,
4.4170334289000355,
-1.535246826608011
],
[
3.708898470909847,
0.8768020965784202,
3.69644612946224
],
[
3.4990126073646666,
2.7735992468639274,
1.5352468261618073
],
[
-0.44261524100652194,
2.5202362786145285,
0.6259524766924222
],
[
-1.601338272156025,
4.5272034400207675,
2.2646343022418844
],
[
4.657735638514169,
0.7666320854576884,
-0.10343499938765514
],
[
-0.0636066855912804,
1.6434341820361078,
4.425833605334171
],
[
3.1200040519494245,
3.650401343442348,
-2.2646343024799425
],
[
1.961281020799923,
1.6434341820361087,
-0.6259524769304806
],
[
1.0951163455582222,
3.6504013434423475,
2.7871517797847094
]
] |
[
[
6.112794732716292,
0,
-2.1611993042915425
],
[
-3.056397366358147,
5.293835525478456,
-2.1611993028542296
],
[
0,
0,
6.483597910000001
]
] |
[
60,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.647268
| 0.9313
| 0.018723
| 204
| 204
|
[
"Cu",
"Fe",
"Nd",
"O"
] |
mp-864963
|
mp-864963
|
Dy2CuIr
|
# generated using pymatgen
data_Dy2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85918830
_cell_length_b 4.85918830
_cell_length_c 4.85918830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuIr
_chemical_formula_sum 'Dy2 Cu1 Ir1'
_cell_volume 81.12901246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87193000
_cell_length_b 6.87193000
_cell_length_c 6.87193000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuIr
_chemical_formula_sum 'Dy8 Cu4 Ir4'
_cell_volume 324.51604926
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4027268365240395,
0.9918776582585024,
2.4295941500000002
],
[
4.208180509572118,
2.9756329747755057,
7.2887824499999985
],
[
2.805453673048078,
1.9837553165170043,
4.8591883
],
[
0,
0,
0
]
] |
[
[
4.208180509572118,
0,
2.42959415
],
[
1.4027268365240395,
3.9675106330340077,
2.42959415
],
[
0,
0,
4.859188299999999
]
] |
[
66,
66,
29,
77
] |
[
1,
1,
1
] | -0.600738
| 0
| 0.018787
| 225
| 225
|
[
"Cu",
"Dy",
"Ir"
] |
mp-753315
|
mp-753315
|
Mg3ZnO4
|
# generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23724774
_cell_length_b 5.23724774
_cell_length_c 3.02807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.49063137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg3 Zn1 O4'
_cell_volume 78.29692367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25317700 0.74682300 0.00000000 1
O O5 1 0.74407400 0.74407400 0.50000000 1
O O6 1 0.25592600 0.25592600 0.50000000 1
O O7 1 0.74682300 0.25317700 0.00000000 1
|
# generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04600400
_cell_length_b 8.55341401
_cell_length_c 3.02807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg6 Zn2 O8'
_cell_volume 156.59384754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.25000000 0.25000000 0.50000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.75000000 0.50000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.24682300 0.00000000 1.0
O O9 1 0.74407400 0.00000000 0.50000000 1.0
O O10 1 0.25592600 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.75317700 0.00000000 1.0
O O12 1 0.00000000 0.74682300 0.00000000 1.0
O O13 1 0.24407400 0.50000000 0.50000000 1.0
O O14 1 0.75592600 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.25317700 0.00000000 1.0
|
[
[
-1.511560973742467e-16,
2.4685664059137293,
1.7449128925435238
],
[
1.5140379999999998,
2.4685664059137293,
-0.8737109774564761
],
[
1.514038,
0,
2.61862387
],
[
0,
0,
0
],
[
-2.257737002186541e-16,
3.687164337927418,
0.020935764436024098
],
[
1.5140379999999998,
3.6735921598277046,
2.59668863121286
],
[
1.514038,
1.263540651999754,
0.8931371538741878
],
[
-7.653849452983926e-17,
1.2499684739000405,
3.468890020651024
]
] |
[
[
3.028076,
0,
1.8541617904874602e-16
],
[
-3.0231219474849347e-16,
4.937132811827459,
-1.7474219549129524
],
[
0,
0,
5.23724774
]
] |
[
12,
12,
12,
30,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.704699
| 3.1534
| 0.03305
| 65
| 65
|
[
"Mg",
"Zn",
"O"
] |
mp-1216495
|
mp-1216495
|
V5Si6W5
|
# generated using pymatgen
data_V5Si6W5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95932900
_cell_length_b 7.15123058
_cell_length_c 7.15900301
_cell_angle_alpha 96.63941618
_cell_angle_beta 110.26544920
_cell_angle_gamma 69.71155636
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Si6W5
_chemical_formula_sum 'V5 Si6 W5'
_cell_volume 223.39971525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42719000 0.84956700 0.70394700 1
V V1 1 0.57324900 0.15015900 0.29665600 1
V V2 1 0.92630800 0.29839800 0.15101300 1
V V3 1 0.07134100 0.70395100 0.84663400 1
V V4 1 0.72525400 0.70144400 0.15195100 1
Si Si5 1 0.25471400 0.99646400 0.00163400 1
Si Si6 1 0.75045600 0.99646400 0.00163400 1
Si Si7 1 0.33143500 0.49772700 0.16059700 1
Si Si8 1 0.66766200 0.50779200 0.84311600 1
Si Si9 1 0.82971500 0.83871000 0.49814100 1
Si Si10 1 0.16807100 0.16020400 0.49634700 1
W W11 1 0.27560000 0.29914200 0.85034300 1
W W12 1 0.77597400 0.14990700 0.70185500 1
W W13 1 0.22435000 0.84934200 0.29804200 1
W W14 1 0.24931100 0.50036400 0.49904500 1
W W15 1 0.74937000 0.50036400 0.49904500 1
|
# generated using pymatgen
data_V5Si6W5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.41512061
_cell_length_b 4.95932900
_cell_length_c 9.46757782
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.81852312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Si6W5
_chemical_formula_sum 'V10 Si12 W10'
_cell_volume 446.79943047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77675700 0.50000000 0.70394700 1.0
V V1 1 0.22340750 0.50000000 0.29665600 1.0
V V2 1 0.22470550 0.00000000 0.15101300 1.0
V V3 1 0.77529250 0.00000000 0.84663400 1.0
V V4 1 0.42669750 0.00000000 0.15195100 1.0
V V5 1 0.27675700 0.00000000 0.70394700 1.0
V V6 1 0.72340750 0.00000000 0.29665600 1.0
V V7 1 0.72470550 0.50000000 0.15101300 1.0
V V8 1 0.27529250 0.50000000 0.84663400 1.0
V V9 1 0.92669750 0.50000000 0.15195100 1.0
Si Si10 1 0.49904900 0.75212900 0.00163400 1.0
Si Si11 1 0.49904900 0.24787100 0.00163400 1.0
Si Si12 1 0.32916200 0.50000000 0.16059700 1.0
Si Si13 1 0.67545400 0.50000000 0.84311600 1.0
Si Si14 1 0.66842550 0.00000000 0.49814100 1.0
Si Si15 1 0.32827550 0.00000000 0.49634700 1.0
Si Si16 1 0.99904900 0.25212900 0.00163400 1.0
Si Si17 1 0.99904900 0.74787100 0.00163400 1.0
Si Si18 1 0.82916200 0.00000000 0.16059700 1.0
Si Si19 1 0.17545400 0.00000000 0.84311600 1.0
Si Si20 1 0.16842550 0.50000000 0.49814100 1.0
Si Si21 1 0.82827550 0.50000000 0.49634700 1.0
W W22 1 0.57474250 0.00000000 0.85034300 1.0
W W23 1 0.42588100 0.50000000 0.70185500 1.0
W W24 1 0.57369200 0.50000000 0.29804200 1.0
W W25 1 0.49970450 0.24997050 0.49904500 1.0
W W26 1 0.49970450 0.75002950 0.49904500 1.0
W W27 1 0.07474250 0.50000000 0.85034300 1.0
W W28 1 0.92588100 0.00000000 0.70185500 1.0
W W29 1 0.07369200 0.00000000 0.29804200 1.0
W W30 1 0.99970450 0.74997050 0.49904500 1.0
W W31 1 0.99970450 0.25002950 0.49904500 1.0
|
[
[
5.330950666859991,
5.698447954888422,
7.038827417562175
],
[
1.6343215890068519,
1.007187480749712,
2.732664402940877
],
[
4.297525414484386,
2.001496612795454,
2.6787289168666026
],
[
2.674589624921166,
4.721732525264823,
7.074222958154995
],
[
4.290573405320033,
4.704916889743545,
2.6975569376198107
],
[
3.483562879584482,
6.683755657787952,
1.3342129824986368
],
[
5.789921365468059,
6.683755657787952,
2.1857804873126296
],
[
1.9467018935515088,
3.3384905548859,
1.886615612646965
],
[
5.011265092894492,
3.406001273482494,
7.904654405527622
],
[
3.483648058881309,
5.625624917451442,
4.882993997360562
],
[
3.4958513466670653,
1.074564049880639,
4.8499439764474825
],
[
2.6707527959346025,
2.0064869729182426,
7.084615094534238
],
[
0.691761243656239,
1.005497197482316,
5.285458444942988
],
[
6.275156606056491,
5.696938773399676,
4.481569341924266
],
[
4.648498688692141,
3.3561781619340096,
5.307235632989488
],
[
2.322605042821665,
3.3561781619340096,
4.448455239308476
]
] |
[
[
4.652336267420506,
0,
1.717763483453072
],
[
2.314333098863281,
6.707473283317763,
0.890933931002438
],
[
0,
0,
7.159003356132176
]
] |
[
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.370024
| 0
| 0.005671
| 8
| 8
|
[
"Si",
"V",
"W"
] |
mp-22713
|
mp-22713
|
Ce2Ni2Sn
|
# generated using pymatgen
data_Ce2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44896766
_cell_length_b 5.44896766
_cell_length_c 5.44896766
_cell_angle_alpha 132.84302496
_cell_angle_beta 115.56056967
_cell_angle_gamma 83.60068187
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ni2Sn
_chemical_formula_sum 'Ce2 Ni2 Sn1'
_cell_volume 102.88759011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70185400 0.20185400 0.50000000 1
Ce Ce1 1 0.29814600 0.79814600 0.50000000 1
Ni Ni2 1 0.28836300 0.50000000 0.78836300 1
Ni Ni3 1 0.71163700 0.50000000 0.21163700 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35922800
_cell_length_b 5.81042400
_cell_length_c 8.12410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ni2Sn
_chemical_formula_sum 'Ce4 Ni4 Sn2'
_cell_volume 205.77518052
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29814600 1.0
Ce Ce1 1 0.50000000 0.00000000 0.70185400 1.0
Ce Ce2 1 0.00000000 0.50000000 0.79814600 1.0
Ce Ce3 1 0.00000000 0.50000000 0.20185400 1.0
Ni Ni4 1 0.00000000 0.21163700 0.50000000 1.0
Ni Ni5 1 0.00000000 0.78836300 0.50000000 1.0
Ni Ni6 1 0.50000000 0.71163700 0.00000000 1.0
Ni Ni7 1 0.50000000 0.28836300 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.2095783973812826,
1.409060197076142,
2.6775161533253162
],
[
4.137777498297984,
3.317014266697116,
6.866203170299235
],
[
2.3875305774564697,
1.3628250105970483,
5.427496007685931
],
[
2.959825318222796,
3.36324945317621,
4.116223315938621
],
[
0,
0,
0
]
] |
[
[
3.995289053004483,
0,
1.7437127501355176
],
[
1.3520668426747835,
4.726074463773258,
2.351038914083652
],
[
0,
0,
5.4489676594053815
]
] |
[
58,
58,
28,
28,
50
] |
[
1,
1,
1
] | -0.503861
| 0
| 0
| 71
| 71
|
[
"Ce",
"Ni",
"Sn"
] |
mp-1226008
|
mp-1226008
|
CoAsSe
|
# generated using pymatgen
data_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56141900
_cell_length_b 4.83412100
_cell_length_c 5.78817987
_cell_angle_alpha 88.73044007
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsSe
_chemical_formula_sum 'Co2 As2 Se2'
_cell_volume 99.62675476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.50000000 0.29211600 0.12852200 1
As As3 1 0.50000000 0.70788400 0.87147800 1
Se Se4 1 0.00000000 0.78418100 0.36287700 1
Se Se5 1 0.00000000 0.21581900 0.63712300 1
|
# generated using pymatgen
data_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83412100
_cell_length_b 3.56141900
_cell_length_c 5.78817987
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.26955993
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsSe
_chemical_formula_sum 'Co2 As2 Se2'
_cell_volume 99.62675470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.70788400 0.50000000 0.12852200 1.0
As As3 1 0.29211600 0.50000000 0.87147800 1.0
Se Se4 1 0.21581900 0.00000000 0.36287700 1.0
Se Se5 1 0.78418100 0.00000000 0.63712300 1.0
|
[
[
1.7807094999999997,
2.416467163719308,
2.8405370888887647
],
[
0,
0,
0
],
[
1.7807094999999997,
3.421156883444557,
0.6680900474189292
],
[
1.7807095,
1.411777443994059,
5.012984130358601
],
[
3.561419,
1.0430390536134746,
2.077281903296229
],
[
-2.32064155809682e-16,
3.7898952738251412,
3.603792274481301
]
] |
[
[
3.561419,
0,
2.1807401893862838e-16
],
[
-2.9593187772935334e-16,
4.832934327438616,
-0.1071056922224698
],
[
0,
0,
5.78817987
]
] |
[
27,
27,
33,
33,
34,
34
] |
[
1,
1,
1
] | -0.47763
| 0
| 0.055667
| 10
| 10
|
[
"As",
"Co",
"Se"
] |
mp-10069
|
mp-10069
|
Ce(P3Ru)4
|
# generated using pymatgen
data_Ce(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00693014
_cell_length_b 7.00693014
_cell_length_c 7.00693014
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(P3Ru)4
_chemical_formula_sum 'Ce1 P12 Ru4'
_cell_volume 264.82651843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.85632100 0.64402500 0.50034600 1
P P2 1 0.85632100 0.35597500 0.21229600 1
P P3 1 0.14367900 0.64402500 0.78770400 1
P P4 1 0.35597500 0.49965400 0.14367900 1
P P5 1 0.49965400 0.14367900 0.35597500 1
P P6 1 0.14367900 0.35597500 0.49965400 1
P P7 1 0.64402500 0.78770400 0.14367900 1
P P8 1 0.21229600 0.85632100 0.35597500 1
P P9 1 0.64402500 0.50034600 0.85632100 1
P P10 1 0.78770400 0.14367900 0.64402500 1
P P11 1 0.35597500 0.21229600 0.85632100 1
P P12 1 0.50034600 0.85632100 0.64402500 1
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1
Ru Ru14 1 0.00000000 0.50000000 0.00000000 1
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1
Ru Ru16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce(P3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09090601
_cell_length_b 8.09090601
_cell_length_c 8.09090601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(P3Ru)4
_chemical_formula_sum 'Ce2 P24 Ru8'
_cell_volume 529.65303794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.35632100 0.50000000 0.14402500 1.0
P P3 1 0.35632100 0.50000000 0.85597500 1.0
P P4 1 0.14367900 0.00000000 0.64402500 1.0
P P5 1 0.00000000 0.35597500 0.14367900 1.0
P P6 1 0.35597500 0.14367900 0.00000000 1.0
P P7 1 0.14367900 0.00000000 0.35597500 1.0
P P8 1 0.00000000 0.64402500 0.14367900 1.0
P P9 1 0.85597500 0.35632100 0.50000000 1.0
P P10 1 0.50000000 0.14402500 0.35632100 1.0
P P11 1 0.64402500 0.14367900 0.00000000 1.0
P P12 1 0.50000000 0.85597500 0.35632100 1.0
P P13 1 0.14402500 0.35632100 0.50000000 1.0
P P14 1 0.85632100 0.00000000 0.64402500 1.0
P P15 1 0.85632100 0.00000000 0.35597500 1.0
P P16 1 0.64367900 0.50000000 0.14402500 1.0
P P17 1 0.50000000 0.85597500 0.64367900 1.0
P P18 1 0.85597500 0.64367900 0.50000000 1.0
P P19 1 0.64367900 0.50000000 0.85597500 1.0
P P20 1 0.50000000 0.14402500 0.64367900 1.0
P P21 1 0.35597500 0.85632100 0.00000000 1.0
P P22 1 0.00000000 0.64402500 0.85632100 1.0
P P23 1 0.14402500 0.64367900 0.50000000 1.0
P P24 1 0.00000000 0.35597500 0.85632100 1.0
P P25 1 0.64402500 0.85632100 0.00000000 1.0
Ru Ru26 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru27 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru28 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru29 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru30 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru31 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru32 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8262269053907434,
0.8220068841058031,
0.9916954935579367
],
[
4.729141977455397,
0.8220068841058028,
2.337259644477646
],
[
-1.4260434319517459,
4.899127617845095,
-0.0016162649954207557
],
[
4.481204794432802,
2.0365808543319703,
-1.3439478867014893
],
[
1.6526921448485692,
4.5065605317247295,
-2.3372596454780266
],
[
0.4768716401129071,
4.899127617845095,
1.3439478859242882
],
[
3.5297472584004748,
3.6845536476189262,
0.001616264665656427
],
[
2.6018639366874075,
2.862546763513124,
3.3273388735931064
],
[
-1.1781062489291512,
3.6845536476189276,
3.679591266183713
],
[
0.7012346088162428,
2.858587738437775,
-0.9916954941108823
],
[
-0.22664871289682442,
2.036580854331972,
2.3340271148165677
],
[
1.6504064006550816,
1.2145739702261686,
4.672903024960251
],
[
1.6515492727518244,
2.86056725097545,
1.1678216897411113
],
[
-1.6515492727518255,
2.860567250975448,
5.8391084502588875
],
[
3.30309854550365,
5.721134501950897,
-1.1678216905177754
],
[
3.3030985455036515,
4.134625673801383e-16,
-1.1678216905177758
]
] |
[
[
6.606197091007302,
0,
-2.3356433810355517
],
[
-3.303098545503652,
5.721134501950897,
-2.335643379482224
],
[
0,
0,
7.00693014
]
] |
[
58,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.684143
| 0.1718
| 0
| 204
| 204
|
[
"Ce",
"P",
"Ru"
] |
mp-1068167
|
mp-1068167
|
Sr2Ge2Pb
|
# generated using pymatgen
data_Sr2Ge2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98724452
_cell_length_b 7.98724452
_cell_length_c 4.55367400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.11342220
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ge2Pb
_chemical_formula_sum 'Sr2 Ge2 Pb1'
_cell_volume 149.12868680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36846100 0.63153900 0.50000000 1
Sr Sr1 1 0.63153900 0.36846100 0.50000000 1
Ge Ge2 1 0.20332600 0.79667400 0.00000000 1
Ge Ge3 1 0.79667400 0.20332600 0.00000000 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2Ge2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25375800
_cell_length_b 15.39772201
_cell_length_c 4.55367400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ge2Pb
_chemical_formula_sum 'Sr4 Ge4 Pb2'
_cell_volume 298.25737380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63153900 0.50000000 1.0
Sr Sr1 1 0.50000000 0.86846100 0.50000000 1.0
Sr Sr2 1 0.50000000 0.13153900 0.50000000 1.0
Sr Sr3 1 0.00000000 0.36846100 0.50000000 1.0
Ge Ge4 1 0.00000000 0.79667400 0.00000000 1.0
Ge Ge5 1 0.50000000 0.70332600 0.00000000 1.0
Ge Ge6 1 0.50000000 0.29667400 0.00000000 1.0
Ge Ge7 1 0.00000000 0.20332600 0.00000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.51075417891117,
2.276837,
5.468616893265435
],
[
2.5894197307052345,
2.276837,
1.3859180240846083
],
[
0.8336719603466649,
1.269751977516952e-32,
3.0177196458786346
],
[
3.2665019492697387,
6.882588530206617e-32,
3.836815271471407
],
[
0,
0,
0
]
] |
[
[
4.100173909616403,
0,
-1.1327096026499581
],
[
7.322866298643607e-16,
4.553674,
2.7883211442302625e-16
],
[
0,
0,
7.98724452
]
] |
[
38,
38,
32,
32,
82
] |
[
1,
1,
1
] | -0.529276
| 0
| 0
| 65
| 65
|
[
"Ge",
"Pb",
"Sr"
] |
mp-865597
|
mp-865597
|
NdPbAu2
|
# generated using pymatgen
data_NdPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15960403
_cell_length_b 5.15960403
_cell_length_c 5.15960403
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPbAu2
_chemical_formula_sum 'Nd1 Pb1 Au2'
_cell_volume 97.12569127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Pb Pb1 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_NdPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29678200
_cell_length_b 7.29678200
_cell_length_c 7.29678200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPbAu2
_chemical_formula_sum 'Nd4 Pb4 Au8'
_cell_volume 388.50276441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb7 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
|
[
[
2.978898775632378,
2.106399524717958,
5.15960403
],
[
0,
0,
0
],
[
1.4894493878161887,
1.0531997623589786,
2.579802015
],
[
4.4683481634485664,
3.1595992870769374,
7.739406045
]
] |
[
[
4.4683481634485664,
0,
2.5798020150000003
],
[
1.489449387816189,
4.212799049435916,
2.5798020150000003
],
[
0,
0,
5.15960403
]
] |
[
60,
82,
79,
79
] |
[
1,
1,
1
] | -0.613198
| 0
| 0
| 225
| 225
|
[
"Nd",
"Pb",
"Au"
] |
mp-976726
|
mp-976726
|
LiDyO2
|
# generated using pymatgen
data_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39089900
_cell_length_b 5.32724900
_cell_length_c 11.25435400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyO2
_chemical_formula_sum 'Li4 Dy4 O8'
_cell_volume 203.30048857
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.09832500 0.06666000 1
Li Li1 1 0.25000000 0.40167500 0.56666000 1
Li Li2 1 0.75000000 0.59832500 0.43334000 1
Li Li3 1 0.75000000 0.90167500 0.93334000 1
Dy Dy4 1 0.25000000 0.04715400 0.35947600 1
Dy Dy5 1 0.25000000 0.45284600 0.85947600 1
Dy Dy6 1 0.75000000 0.54715400 0.14052400 1
Dy Dy7 1 0.75000000 0.95284600 0.64052400 1
O O8 1 0.25000000 0.18935200 0.70622000 1
O O9 1 0.75000000 0.24140000 0.47405100 1
O O10 1 0.75000000 0.25860000 0.97405100 1
O O11 1 0.25000000 0.31064800 0.20622000 1
O O12 1 0.75000000 0.68935200 0.79378000 1
O O13 1 0.25000000 0.74140000 0.02594900 1
O O14 1 0.25000000 0.75860000 0.52594900 1
O O15 1 0.75000000 0.81064800 0.29378000 1
|
# generated using pymatgen
data_LiDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39089900
_cell_length_b 5.32724900
_cell_length_c 11.25435400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDyO2
_chemical_formula_sum 'Li4 Dy4 O8'
_cell_volume 203.30048857
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.09832500 0.06666000 1.0
Li Li1 1 0.25000000 0.40167500 0.56666000 1.0
Li Li2 1 0.75000000 0.59832500 0.43334000 1.0
Li Li3 1 0.75000000 0.90167500 0.93334000 1.0
Dy Dy4 1 0.25000000 0.04715400 0.35947600 1.0
Dy Dy5 1 0.25000000 0.45284600 0.85947600 1.0
Dy Dy6 1 0.75000000 0.54715400 0.14052400 1.0
Dy Dy7 1 0.75000000 0.95284600 0.64052400 1.0
O O8 1 0.25000000 0.18935200 0.70622000 1.0
O O9 1 0.75000000 0.24140000 0.47405100 1.0
O O10 1 0.75000000 0.25860000 0.97405100 1.0
O O11 1 0.25000000 0.31064800 0.20622000 1.0
O O12 1 0.75000000 0.68935200 0.79378000 1.0
O O13 1 0.25000000 0.74140000 0.02594900 1.0
O O14 1 0.25000000 0.75860000 0.52594900 1.0
O O15 1 0.75000000 0.81064800 0.29378000 1.0
|
[
[
0.84772475,
0.5238017579249999,
0.75021523764
],
[
0.8477247499999999,
2.1398227420750002,
6.3773922376400005
],
[
2.54317425,
3.187426257925,
4.87696176236
],
[
2.5431742499999994,
4.803447242075,
10.504138762359998
],
[
0.84772475,
0.251201099346,
4.045670158504
],
[
0.8477247499999999,
2.412423400654,
9.672847158504
],
[
2.54317425,
2.9148255993460004,
1.5815068414960003
],
[
2.5431742499999994,
5.076047900654,
7.208683841496
],
[
0.8477247499999999,
1.008725252648,
7.948049881879999
],
[
2.54317425,
1.2859979086,
5.3351377680539995
],
[
2.54317425,
1.3776265914,
10.962314768054
],
[
0.8477247499999999,
1.654899247352,
2.3208728818799997
],
[
2.5431742499999994,
3.672349752648,
8.93348111812
],
[
0.8477247499999998,
3.9496224086,
0.2920392319460003
],
[
0.8477247499999998,
4.0412510914,
5.919216231946
],
[
2.5431742499999994,
4.318523747352001,
3.30630411812
]
] |
[
[
3.390899,
0,
2.0763268032909805e-16
],
[
-3.2619992180554693e-16,
5.327249,
3.2619992180554693e-16
],
[
0,
0,
11.254354
]
] |
[
3,
3,
3,
3,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.291611
| 4.574
| 0
| 62
| 62
|
[
"Dy",
"Li",
"O"
] |
mp-1215369
|
mp-1215369
|
Zr4Sc(NiSn)5
|
# generated using pymatgen
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.03262278
_cell_length_b 18.03262278
_cell_length_c 18.03262266
_cell_angle_alpha 13.95169973
_cell_angle_beta 13.95169973
_cell_angle_gamma 13.95170217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Sc(NiSn)5
_chemical_formula_sum 'Zr4 Sc1 Ni5 Sn5'
_cell_volume 296.65806505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65028700 0.65028700 0.65028700 1
Zr Zr1 1 0.25016100 0.25016100 0.25016100 1
Zr Zr2 1 0.85005800 0.85005800 0.85005800 1
Zr Zr3 1 0.45009800 0.45009800 0.45009800 1
Sc Sc4 1 0.04969700 0.04969700 0.04969700 1
Ni Ni5 1 0.99959600 0.99959600 0.99959600 1
Ni Ni6 1 0.59990700 0.59990700 0.59990700 1
Ni Ni7 1 0.20003300 0.20003300 0.20003300 1
Ni Ni8 1 0.80005200 0.80005200 0.80005200 1
Ni Ni9 1 0.40048100 0.40048100 0.40048100 1
Sn Sn10 1 0.35011500 0.35011500 0.35011500 1
Sn Sn11 1 0.14996300 0.14996300 0.14996300 1
Sn Sn12 1 0.74979000 0.74979000 0.74979000 1
Sn Sn13 1 0.94985400 0.94985400 0.94985400 1
Sn Sn14 1 0.54990800 0.54990800 0.54990800 1
|
# generated using pymatgen
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38015961
_cell_length_b 4.38015961
_cell_length_c 53.56325191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Sc(NiSn)5
_chemical_formula_sum 'Zr12 Sc3 Ni15 Sn15'
_cell_volume 889.97424777
_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
Zr Zr0 1 0.33333333 0.66666667 0.31695367 1.0
Zr Zr1 1 0.00000000 0.00000000 0.25016100 1.0
Zr Zr2 1 0.66666667 0.33333333 0.18339133 1.0
Zr Zr3 1 0.33333333 0.66666667 0.11676467 1.0
Zr Zr4 1 0.00000000 0.00000000 0.65028700 1.0
Zr Zr5 1 0.66666667 0.33333333 0.58349433 1.0
Zr Zr6 1 0.33333333 0.66666667 0.51672467 1.0
Zr Zr7 1 0.00000000 0.00000000 0.45009800 1.0
Zr Zr8 1 0.66666667 0.33333333 0.98362033 1.0
Zr Zr9 1 0.33333333 0.66666667 0.91682767 1.0
Zr Zr10 1 0.00000000 0.00000000 0.85005800 1.0
Zr Zr11 1 0.66666667 0.33333333 0.78343133 1.0
Sc Sc12 1 0.00000000 0.00000000 0.04969700 1.0
Sc Sc13 1 0.66666667 0.33333333 0.38303033 1.0
Sc Sc14 1 0.33333333 0.66666667 0.71636367 1.0
Ni Ni15 1 0.66666667 0.33333333 0.33292933 1.0
Ni Ni16 1 0.33333333 0.66666667 0.26657367 1.0
Ni Ni17 1 0.00000000 0.00000000 0.20003300 1.0
Ni Ni18 1 0.66666667 0.33333333 0.13338533 1.0
Ni Ni19 1 0.33333333 0.66666667 0.06714767 1.0
Ni Ni20 1 0.33333333 0.66666667 0.66626267 1.0
Ni Ni21 1 0.00000000 0.00000000 0.59990700 1.0
Ni Ni22 1 0.66666667 0.33333333 0.53336633 1.0
Ni Ni23 1 0.33333333 0.66666667 0.46671867 1.0
Ni Ni24 1 0.00000000 0.00000000 0.40048100 1.0
Ni Ni25 1 0.00000000 0.00000000 0.99959600 1.0
Ni Ni26 1 0.66666667 0.33333333 0.93324033 1.0
Ni Ni27 1 0.33333333 0.66666667 0.86669967 1.0
Ni Ni28 1 0.00000000 0.00000000 0.80005200 1.0
Ni Ni29 1 0.66666667 0.33333333 0.73381433 1.0
Sn Sn30 1 0.33333333 0.66666667 0.01678167 1.0
Sn Sn31 1 0.00000000 0.00000000 0.14996300 1.0
Sn Sn32 1 0.66666667 0.33333333 0.08312333 1.0
Sn Sn33 1 0.66666667 0.33333333 0.28318733 1.0
Sn Sn34 1 0.33333333 0.66666667 0.21657467 1.0
Sn Sn35 1 0.00000000 0.00000000 0.35011500 1.0
Sn Sn36 1 0.66666667 0.33333333 0.48329633 1.0
Sn Sn37 1 0.33333333 0.66666667 0.41645667 1.0
Sn Sn38 1 0.33333333 0.66666667 0.61652067 1.0
Sn Sn39 1 0.00000000 0.00000000 0.54990800 1.0
Sn Sn40 1 0.66666667 0.33333333 0.68344833 1.0
Sn Sn41 1 0.33333333 0.66666667 0.81662967 1.0
Sn Sn42 1 0.00000000 0.00000000 0.74979000 1.0
Sn Sn43 1 0.00000000 0.00000000 0.94985400 1.0
Sn Sn44 1 0.66666667 0.33333333 0.88324133 1.0
|
[
[
4.2197488287345655,
2.460590203250925,
1.577977235368202
],
[
1.6233087648147166,
0.9465723685625802,
4.765604449087622
],
[
5.516074056311209,
3.216494235614544,
9.015960862856428
],
[
2.920711175705143,
1.7031045204699387,
12.19478444602189
],
[
0.3224866213558347,
0.18804612629648323,
15.396995987466264
],
[
6.486434528458599,
3.7823239966488824,
1.0853746834622955
],
[
3.8928301820575633,
2.269959705578694,
4.2498260745788095
],
[
1.2980253602767107,
0.7568954017639784,
7.424088740710281
],
[
5.191582316618273,
3.0272788988420642,
11.667975016361112
],
[
2.5987436788378786,
1.5153611023873055,
14.82616840503564
],
[
2.271915878946377,
1.3247835786524993,
17.497274769380255
],
[
0.9731183209929182,
0.5674378984204183,
10.079497065030951
],
[
4.865429378561911,
2.8370948957852624,
14.333565853129738
],
[
6.163655899577944,
3.594107596982109,
3.7233878823510267
],
[
3.5683838657573768,
2.0807708557749263,
6.90146899065049
]
] |
[
[
4.3477348077950015,
0,
0.5319744900931875
],
[
2.1413212993308766,
3.7838526731288264,
0.5319744900931875
],
[
0,
0,
18.03262266
]
] |
[
40,
40,
40,
40,
21,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.662167
| 0
| 0.012637
| 160
| 160
|
[
"Ni",
"Sc",
"Sn",
"Zr"
] |
mp-1208721
|
mp-1208721
|
Sr4CaSi3
|
# generated using pymatgen
data_Sr4CaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76323461
_cell_length_b 9.76323461
_cell_length_c 9.76323461
_cell_angle_alpha 132.03720804
_cell_angle_beta 132.03720804
_cell_angle_gamma 70.17026719
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4CaSi3
_chemical_formula_sum 'Sr8 Ca2 Si6'
_cell_volume 503.20621519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82024800 0.32024800 0.86079400 1
Sr Sr1 1 0.17975200 0.67975200 0.13920600 1
Sr Sr2 1 0.45945500 0.95945500 0.13920600 1
Sr Sr3 1 0.32024800 0.45945500 0.50000000 1
Sr Sr4 1 0.04054500 0.17975200 0.50000000 1
Sr Sr5 1 0.54054500 0.04054500 0.86079400 1
Sr Sr6 1 0.67975200 0.54054500 0.50000000 1
Sr Sr7 1 0.95945500 0.82024800 0.50000000 1
Ca Ca8 1 0.00000000 0.00000000 0.00000000 1
Ca Ca9 1 0.50000000 0.50000000 0.00000000 1
Si Si10 1 0.11059500 0.61059500 0.72119100 1
Si Si11 1 0.88940500 0.38940500 0.27880900 1
Si Si12 1 0.61059500 0.88940500 0.50000000 1
Si Si13 1 0.38940500 0.11059500 0.50000000 1
Si Si14 1 0.25000000 0.25000000 0.00000000 1
Si Si15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Sr4CaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93633800
_cell_length_b 7.93633800
_cell_length_c 15.97848799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4CaSi3
_chemical_formula_sum 'Sr16 Ca4 Si12'
_cell_volume 1006.41242911
_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 0.68039700 0.18039700 0.36014900 1.0
Sr Sr1 1 0.81960300 0.31960300 0.13985100 1.0
Sr Sr2 1 0.31960300 0.81960300 0.36014900 1.0
Sr Sr3 1 0.18039700 0.31960300 0.36014900 1.0
Sr Sr4 1 0.68039700 0.81960300 0.13985100 1.0
Sr Sr5 1 0.18039700 0.68039700 0.13985100 1.0
Sr Sr6 1 0.31960300 0.18039700 0.13985100 1.0
Sr Sr7 1 0.81960300 0.68039700 0.36014900 1.0
Sr Sr8 1 0.18039700 0.68039700 0.86014900 1.0
Sr Sr9 1 0.31960300 0.81960300 0.63985100 1.0
Sr Sr10 1 0.81960300 0.31960300 0.86014900 1.0
Sr Sr11 1 0.68039700 0.81960300 0.86014900 1.0
Sr Sr12 1 0.18039700 0.31960300 0.63985100 1.0
Sr Sr13 1 0.68039700 0.18039700 0.63985100 1.0
Sr Sr14 1 0.81960300 0.68039700 0.63985100 1.0
Sr Sr15 1 0.31960300 0.18039700 0.86014900 1.0
Ca Ca16 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca17 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca18 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca19 1 0.00000000 0.00000000 0.00000000 1.0
Si Si20 1 0.61059550 0.11059550 0.00000000 1.0
Si Si21 1 0.88940450 0.38940450 0.50000000 1.0
Si Si22 1 0.61059550 0.88940450 0.50000000 1.0
Si Si23 1 0.38940450 0.11059550 0.50000000 1.0
Si Si24 1 0.00000000 0.00000000 0.25000000 1.0
Si Si25 1 0.50000000 0.50000000 0.25000000 1.0
Si Si26 1 0.11059550 0.61059550 0.50000000 1.0
Si Si27 1 0.38940450 0.88940450 0.00000000 1.0
Si Si28 1 0.11059550 0.38940450 0.00000000 1.0
Si Si29 1 0.88940450 0.61059550 0.00000000 1.0
Si Si30 1 0.50000000 0.50000000 0.75000000 1.0
Si Si31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
4.571110310311027,
6.819669896685197,
-3.009890884339842
],
[
1.245248029343397,
0.28819551081239625,
6.321835186941156
],
[
2.872100906019758,
2.2762867888856952,
0.21576734433248165
],
[
1.1452296553558101,
5.830212384769086,
-0.9480293847228217
],
[
-0.4816232213205516,
3.842121106695788,
5.158038457885852
],
[
2.944257433634666,
4.831578618611899,
3.0961769582688317
],
[
4.671128684298615,
1.2776530227285068,
4.259973687324136
],
[
6.297981560974975,
3.265744300801806,
-1.8460941552845398
],
[
0,
0,
0
],
[
2.9081791698272124,
3.5539327037487958,
6.5375894563006565
],
[
0.2431985271350715,
2.7678312211411926,
8.150405495767098
],
[
5.573159812519352,
4.3400341863564,
-4.838461193165784
],
[
4.268886790603134,
0.7860943747421946,
7.436931581233735
],
[
1.5474715490512907,
6.321771032755398,
5.638247331367577
],
[
1.4540895849136062,
1.7769663518743979,
3.2687947281503282
],
[
4.362268754740818,
5.330899055623194,
0.04314957445098472
]
] |
[
[
7.251253280058104,
0,
-3.225645154439011
],
[
-1.4348949404036802,
7.107865407497595,
-3.2256451529596752
],
[
0,
0,
9.76323461
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
20,
20,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.392054
| 0
| 0.003667
| 140
| 140
|
[
"Ca",
"Si",
"Sr"
] |
mp-1205725
|
mp-1205725
|
Rb3PrF6
|
# generated using pymatgen
data_Rb3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03945024
_cell_length_b 7.03945024
_cell_length_c 7.03945024
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3PrF6
_chemical_formula_sum 'Rb3 Pr1 F6'
_cell_volume 246.66142271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76850600 0.76850600 0.23149400 1
F F5 1 0.23149400 0.23149400 0.76850600 1
F F6 1 0.76850600 0.23149400 0.76850600 1
F F7 1 0.23149400 0.76850600 0.23149400 1
F F8 1 0.23149400 0.76850600 0.76850600 1
F F9 1 0.76850600 0.23149400 0.23149400 1
|
# generated using pymatgen
data_Rb3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95528600
_cell_length_b 9.95528600
_cell_length_c 9.95528600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3PrF6
_chemical_formula_sum 'Rb12 Pr4 F24'
_cell_volume 986.64569117
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.76850600 0.00000000 0.00000000 1.0
F F17 1 0.73149400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.26850600 1.0
F F19 1 0.00000000 0.50000000 0.73149400 1.0
F F20 1 0.00000000 0.76850600 0.00000000 1.0
F F21 1 0.00000000 0.23149400 0.00000000 1.0
F F22 1 0.76850600 0.50000000 0.50000000 1.0
F F23 1 0.73149400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.76850600 1.0
F F25 1 0.00000000 0.00000000 0.23149400 1.0
F F26 1 0.00000000 0.26850600 0.50000000 1.0
F F27 1 0.00000000 0.73149400 0.50000000 1.0
F F28 1 0.26850600 0.00000000 0.50000000 1.0
F F29 1 0.23149400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.76850600 1.0
F F31 1 0.50000000 0.50000000 0.23149400 1.0
F F32 1 0.50000000 0.76850600 0.50000000 1.0
F F33 1 0.50000000 0.23149400 0.50000000 1.0
F F34 1 0.26850600 0.50000000 0.00000000 1.0
F F35 1 0.23149400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.26850600 1.0
F F37 1 0.50000000 0.00000000 0.73149400 1.0
F F38 1 0.50000000 0.26850600 0.00000000 1.0
F F39 1 0.50000000 0.73149400 0.00000000 1.0
|
[
[
2.0321142455054875,
1.4369217631427145,
3.5197251199999973
],
[
6.096342736516463,
4.310765289428145,
10.559175359999998
],
[
4.064228491010975,
2.87384352628543,
7.039450239999996
],
[
0,
0,
0
],
[
6.2467679614257605,
4.417131986023022,
7.039450239999996
],
[
1.8816890205961896,
1.330555066547838,
7.039450239999998
],
[
5.155498226218371,
1.330555066547838,
5.149315613858558
],
[
2.972958755803582,
4.417131986023021,
8.929584866141438
],
[
5.155498226218369,
1.3305550665478374,
8.929584866141438
],
[
2.972958755803582,
4.417131986023022,
5.149315613858557
]
] |
[
[
6.096342736516464,
0,
3.519725119999999
],
[
2.0321142455054866,
5.7476870525708605,
3.5197251199999986
],
[
0,
0,
7.039450239999999
]
] |
[
37,
37,
37,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.447692
| 5.5085
| 0.07252
| 225
| 225
|
[
"F",
"Pr",
"Rb"
] |
mp-1225366
|
mp-1225366
|
Dy2FeCo3
|
# generated using pymatgen
data_Dy2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00750941
_cell_length_b 5.00750941
_cell_length_c 5.00750946
_cell_angle_alpha 62.68234118
_cell_angle_beta 62.68234118
_cell_angle_gamma 62.68234950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2FeCo3
_chemical_formula_sum 'Dy2 Fe1 Co3'
_cell_volume 94.08731049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62697000 0.62697000 0.62697000 1
Dy Dy1 1 0.37303000 0.37303000 0.37303000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Dy2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20914170
_cell_length_b 5.20914170
_cell_length_c 12.01128166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2FeCo3
_chemical_formula_sum 'Dy6 Fe3 Co9'
_cell_volume 282.26194261
_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
Dy Dy0 1 0.33333333 0.66666667 0.29363667 1.0
Dy Dy1 1 0.33333333 0.66666667 0.03969667 1.0
Dy Dy2 1 0.00000000 0.00000000 0.62697000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.37303000 1.0
Dy Dy4 1 0.66666667 0.33333333 0.96030333 1.0
Dy Dy5 1 0.66666667 0.33333333 0.70636333 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.83333333 0.16666667 0.16666667 1.0
Co Co10 1 0.33333333 0.16666667 0.16666667 1.0
Co Co11 1 0.16666667 0.33333333 0.83333333 1.0
Co Co12 1 0.50000000 0.50000000 0.50000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.83333333 0.66666667 0.16666667 1.0
Co Co15 1 0.16666667 0.83333333 0.83333333 1.0
Co Co16 1 0.66666667 0.83333333 0.83333333 1.0
Co Co17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.181687397176547,
1.5753811460753062,
3.5824443496822105
],
[
3.666870083928316,
2.6478211327636783,
6.02119168410116
],
[
0,
0,
0
],
[
3.62403193502323,
4.2232022788389845,
3.447094930337527
],
[
0.6997531944707986,
2.1116011394194922,
1.1490316434458423
],
[
0,
0,
2.50375473
]
] |
[
[
4.449051092163265,
0,
2.298063286891685
],
[
1.3995063889415973,
4.2232022788389845,
2.2980632868916846
],
[
0,
0,
5.00750946
]
] |
[
66,
66,
26,
27,
27,
27
] |
[
1,
1,
1
] | -0.1943
| 0
| 0
| 166
| 166
|
[
"Co",
"Dy",
"Fe"
] |
mp-979917
|
mp-979917
|
DyYRh2
|
# generated using pymatgen
data_DyYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86233493
_cell_length_b 4.86233493
_cell_length_c 4.86233493
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYRh2
_chemical_formula_sum 'Dy1 Y1 Rh2'
_cell_volume 81.28672271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87638000
_cell_length_b 6.87638000
_cell_length_c 6.87638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYRh2
_chemical_formula_sum 'Dy4 Y4 Rh8'
_cell_volume 325.14689124
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8072703807256207,
1.985039922835227,
4.862334929999999
],
[
0,
0,
0
],
[
1.4036351903628101,
0.9925199614176139,
2.4311674649999993
],
[
4.210905571088431,
2.9775598842528415,
7.293502395
]
] |
[
[
4.210905571088431,
0,
2.4311674649999997
],
[
1.4036351903628095,
3.9700798456704556,
2.4311674649999997
],
[
0,
0,
4.86233493
]
] |
[
66,
39,
45,
45
] |
[
1,
1,
1
] | -0.859658
| 0
| 0.008469
| 225
| 225
|
[
"Dy",
"Rh",
"Y"
] |
mp-1189612
|
mp-1189612
|
NaCuSO4F
|
# generated using pymatgen
data_NaCuSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59532524
_cell_length_b 5.59532524
_cell_length_c 6.95523945
_cell_angle_alpha 102.39024724
_cell_angle_beta 102.39024724
_cell_angle_gamma 99.99232802
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuSO4F
_chemical_formula_sum 'Na2 Cu2 S2 O8 F2'
_cell_volume 202.15049687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34971900 0.65028100 0.25000000 1
Na Na1 1 0.65028100 0.34971900 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.69645400 0.30354600 0.25000000 1
S S5 1 0.30354600 0.69645400 0.75000000 1
O O6 1 0.69728700 0.09841600 0.36141200 1
O O7 1 0.90158400 0.30271300 0.13858800 1
O O8 1 0.30271300 0.90158400 0.63858800 1
O O9 1 0.09841600 0.69728700 0.86141200 1
O O10 1 0.74566600 0.55005700 0.39745900 1
O O11 1 0.44994300 0.25433400 0.10254100 1
O O12 1 0.25433400 0.44994300 0.60254100 1
O O13 1 0.55005700 0.74566600 0.89745900 1
F F14 1 0.09325000 0.90675000 0.25000000 1
F F15 1 0.90675000 0.09325000 0.75000000 1
|
# generated using pymatgen
data_NaCuSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19378539
_cell_length_b 8.57205401
_cell_length_c 6.95523945
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.49858591
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuSO4F
_chemical_formula_sum 'Na4 Cu4 S4 O16 F4'
_cell_volume 404.30099445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.84971900 0.75000000 1.0
Na Na1 1 0.50000000 0.15028100 0.25000000 1.0
Na Na2 1 0.00000000 0.34971900 0.75000000 1.0
Na Na3 1 0.00000000 0.65028100 0.25000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
S S8 1 0.50000000 0.19645400 0.75000000 1.0
S S9 1 0.50000000 0.80354600 0.25000000 1.0
S S10 1 0.00000000 0.69645400 0.75000000 1.0
S S11 1 0.00000000 0.30354600 0.25000000 1.0
O O12 1 0.60214850 0.29943550 0.63858800 1.0
O O13 1 0.39785150 0.29943550 0.86141200 1.0
O O14 1 0.39785150 0.70056450 0.36141200 1.0
O O15 1 0.60214850 0.70056450 0.13858800 1.0
O O16 1 0.35213850 0.09780450 0.60254100 1.0
O O17 1 0.64786150 0.09780450 0.89745900 1.0
O O18 1 0.64786150 0.90219550 0.39745900 1.0
O O19 1 0.35213850 0.90219550 0.10254100 1.0
O O20 1 0.10214850 0.79943550 0.63858800 1.0
O O21 1 0.89785150 0.79943550 0.86141200 1.0
O O22 1 0.89785150 0.20056450 0.36141200 1.0
O O23 1 0.10214850 0.20056450 0.13858800 1.0
O O24 1 0.85213850 0.59780450 0.60254100 1.0
O O25 1 0.14786150 0.59780450 0.89745900 1.0
O O26 1 0.14786150 0.40219550 0.39745900 1.0
O O27 1 0.85213850 0.40219550 0.10254100 1.0
F F28 1 0.50000000 0.59325000 0.75000000 1.0
F F29 1 0.50000000 0.40675000 0.25000000 1.0
F F30 1 0.00000000 0.09325000 0.75000000 1.0
F F31 1 0.00000000 0.90675000 0.25000000 1.0
|
[
[
1.0933027749995927,
3.458385080768047,
4.01584581480944
],
[
3.113917109900241,
1.8599082120823471,
0.5382260898094402
],
[
0,
0,
3.477619725
],
[
0,
0,
0
],
[
3.424328358445858,
1.6143466558715658,
4.01584581480944
],
[
0.7828915264539761,
3.703946636978828,
0.5382260898094404
],
[
4.546412258100538,
1.609916517558621,
2.9956730141966763
],
[
3.6868898572751574,
0.5234051527091648,
5.036018615422204
],
[
-0.33919237320070605,
3.708376775291773,
1.5583988904222033
],
[
0.5203300276246763,
4.7948881401412295,
-0.481946710803322
],
[
2.139042929889058,
1.3526228063438113,
3.3452733957632605
],
[
3.3832146159112915,
2.9253644537854093,
4.68641823385562
],
[
2.068176955010776,
3.965670486506582,
1.2087985088556206
],
[
0.8240052689885419,
2.392928839064984,
-0.13234632923673842
],
[
-0.6308837085134074,
4.822362443292095,
4.01584581480944
],
[
4.838103593413241,
0.4959308495582996,
0.5382260898094402
]
] |
[
[
5.465003490038515,
0,
-1.2005837726905597
],
[
-1.2577836051386813,
5.318293292850394,
-1.2005837726905597
],
[
0,
0,
6.95523945
]
] |
[
11,
11,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.957727
| 0.4512
| 0
| 15
| 15
|
[
"Cu",
"F",
"Na",
"O",
"S"
] |
mp-568333
|
mp-568333
|
K2SnBr6
|
# generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64675173
_cell_length_b 7.64675173
_cell_length_c 7.64675173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBr6
_chemical_formula_sum 'K2 Sn1 Br6'
_cell_volume 316.16658742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.24494500 0.24494500 0.75505500 1
Br Br4 1 0.75505500 0.75505500 0.24494500 1
Br Br5 1 0.75505500 0.24494500 0.24494500 1
Br Br6 1 0.24494500 0.75505500 0.24494500 1
Br Br7 1 0.24494500 0.75505500 0.75505500 1
Br Br8 1 0.75505500 0.24494500 0.75505500 1
|
# generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81414000
_cell_length_b 10.81414000
_cell_length_c 10.81414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnBr6
_chemical_formula_sum 'K8 Sn4 Br24'
_cell_volume 1264.66635131
_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
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.74494500 0.50000000 0.00000000 1.0
Br Br13 1 0.75505500 0.00000000 0.00000000 1.0
Br Br14 1 0.00000000 0.24494500 0.00000000 1.0
Br Br15 1 0.00000000 0.50000000 0.74494500 1.0
Br Br16 1 0.00000000 0.75505500 0.00000000 1.0
Br Br17 1 0.00000000 0.50000000 0.25505500 1.0
Br Br18 1 0.74494500 0.00000000 0.50000000 1.0
Br Br19 1 0.75505500 0.50000000 0.50000000 1.0
Br Br20 1 0.00000000 0.74494500 0.50000000 1.0
Br Br21 1 0.00000000 0.00000000 0.24494500 1.0
Br Br22 1 0.00000000 0.25505500 0.50000000 1.0
Br Br23 1 0.00000000 0.00000000 0.75505500 1.0
Br Br24 1 0.24494500 0.50000000 0.50000000 1.0
Br Br25 1 0.25505500 0.00000000 0.50000000 1.0
Br Br26 1 0.50000000 0.24494500 0.50000000 1.0
Br Br27 1 0.50000000 0.50000000 0.24494500 1.0
Br Br28 1 0.50000000 0.75505500 0.50000000 1.0
Br Br29 1 0.50000000 0.50000000 0.75505500 1.0
Br Br30 1 0.24494500 0.00000000 0.00000000 1.0
Br Br31 1 0.25505500 0.50000000 0.00000000 1.0
Br Br32 1 0.50000000 0.74494500 0.00000000 1.0
Br Br33 1 0.50000000 0.00000000 0.74494500 1.0
Br Br34 1 0.50000000 0.25505500 0.00000000 1.0
Br Br35 1 0.50000000 0.00000000 0.25505500 1.0
|
[
[
2.207427084870868,
1.560886660687043,
3.823375865
],
[
6.622281254612605,
4.682659982061131,
11.470127595
],
[
0,
0,
0
],
[
2.1627929092147804,
1.5293255324079509,
7.64675173
],
[
6.666915430268693,
4.714221110340222,
7.646751729999999
],
[
3.2888235394782583,
4.714221110340222,
5.69640946750485
],
[
3.288823539478257,
4.714221110340223,
9.59709399249515
],
[
5.540884800005217,
1.5293255324079509,
9.59709399249515
],
[
5.540884800005217,
1.5293255324079509,
5.69640946750485
]
] |
[
[
6.622281254612606,
0,
3.8233758649999996
],
[
2.2074270848708673,
6.243546642748175,
3.823375864999999
],
[
0,
0,
7.64675173
]
] |
[
19,
19,
50,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.534724
| 1.3658
| 0.014217
| 225
| 225
|
[
"K",
"Sn",
"Br"
] |
mp-11596
|
mp-11596
|
PrBPt3
|
# generated using pymatgen
data_PrBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06421100
_cell_length_b 4.06421100
_cell_length_c 5.11063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt3
_chemical_formula_sum 'Pr1 B1 Pt3'
_cell_volume 84.41645373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98545200 1
B B1 1 0.50000000 0.50000000 0.68564000 1
Pt Pt2 1 0.00000000 0.50000000 0.50143400 1
Pt Pt3 1 0.50000000 0.50000000 0.09863900 1
Pt Pt4 1 0.50000000 0.00000000 0.50143400 1
|
# generated using pymatgen
data_PrBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06421100
_cell_length_b 4.06421100
_cell_length_c 5.11063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt3
_chemical_formula_sum 'Pr1 B1 Pt3'
_cell_volume 84.41645373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98545200 1.0
B B1 1 0.50000000 0.50000000 0.68564000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50143400 1.0
Pt Pt3 1 0.50000000 0.50000000 0.09863900 1.0
Pt Pt4 1 0.50000000 0.00000000 0.50143400 1.0
|
[
[
0,
0,
5.036282525664
],
[
2.0321055,
2.0321055,
3.5040537244800003
],
[
-1.244305748052366e-16,
2.0321055,
2.562644646288
],
[
2.0321055,
2.0321055,
0.5041076298480003
],
[
2.0321055,
0,
2.562644646288
]
] |
[
[
4.064211,
0,
2.488611496104732e-16
],
[
-2.488611496104732e-16,
4.064211,
2.488611496104732e-16
],
[
0,
0,
5.110632
]
] |
[
59,
5,
78,
78,
78
] |
[
1,
1,
1
] | -0.849674
| 0
| 0
| 99
| 99
|
[
"Pr",
"B",
"Pt"
] |
mp-4019
|
mp-4019
|
CaTiO3
|
# generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40776000
_cell_length_b 5.50742900
_cell_length_c 7.69401200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiO3
_chemical_formula_sum 'Ca4 Ti4 O12'
_cell_volume 229.14963799
_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 0.50909400 0.54287500 0.75000000 1
Ca Ca1 1 0.49090600 0.45712500 0.25000000 1
Ca Ca2 1 0.99090600 0.04287500 0.75000000 1
Ca Ca3 1 0.00909400 0.95712500 0.25000000 1
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.07808600 0.48019400 0.75000000 1
O O9 1 0.92191400 0.51980600 0.25000000 1
O O10 1 0.42191400 0.98019400 0.75000000 1
O O11 1 0.57808600 0.01980600 0.25000000 1
O O12 1 0.79062300 0.79003800 0.95897100 1
O O13 1 0.20937700 0.20996200 0.45897100 1
O O14 1 0.20937700 0.20996200 0.04102900 1
O O15 1 0.79062300 0.79003800 0.54102900 1
O O16 1 0.70937700 0.29003800 0.95897100 1
O O17 1 0.29062300 0.70996200 0.45897100 1
O O18 1 0.29062300 0.70996200 0.04102900 1
O O19 1 0.70937700 0.29003800 0.54102900 1
|
# generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40776000
_cell_length_b 5.50742900
_cell_length_c 7.69401200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiO3
_chemical_formula_sum 'Ca4 Ti4 O12'
_cell_volume 229.14963799
_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 0.50909400 0.54287500 0.75000000 1.0
Ca Ca1 1 0.49090600 0.45712500 0.25000000 1.0
Ca Ca2 1 0.99090600 0.04287500 0.75000000 1.0
Ca Ca3 1 0.00909400 0.95712500 0.25000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.07808600 0.48019400 0.75000000 1.0
O O9 1 0.92191400 0.51980600 0.25000000 1.0
O O10 1 0.42191400 0.98019400 0.75000000 1.0
O O11 1 0.57808600 0.01980600 0.25000000 1.0
O O12 1 0.79062300 0.79003800 0.95897100 1.0
O O13 1 0.20937700 0.20996200 0.45897100 1.0
O O14 1 0.20937700 0.20996200 0.04102900 1.0
O O15 1 0.79062300 0.79003800 0.54102900 1.0
O O16 1 0.70937700 0.29003800 0.95897100 1.0
O O17 1 0.29062300 0.70996200 0.45897100 1.0
O O18 1 0.29062300 0.70996200 0.04102900 1.0
O O19 1 0.70937700 0.29003800 0.54102900 1.0
|
[
[
2.75305816944,
2.989845518375,
5.7705090000000006
],
[
2.65470183056,
2.517583481625,
1.9235030000000002
],
[
5.3585818305599995,
0.23613101837500003,
5.7705090000000006
],
[
0.04917816943999967,
5.2712979816250005,
1.9235030000000002
],
[
-1.6861638240953272e-16,
2.7537145,
3.847006
],
[
-1.6861638240953272e-16,
2.7537145,
1.6861638240953272e-16
],
[
2.70388,
0,
3.847006
],
[
2.70388,
0,
1.6556489936392726e-16
],
[
0.4222703473599998,
2.644634361226,
5.770509
],
[
4.98548965264,
2.862794638774,
1.9235030000000004
],
[
2.2816096526399994,
5.398348861226,
5.7705090000000006
],
[
3.12615034736,
0.10908013877400001,
1.9235030000000002
],
[
4.2754994344799995,
4.351078192302,
7.378334381652
],
[
1.13226056552,
1.156350807698,
3.531328381652
],
[
1.13226056552,
1.156350807698,
0.3156776183480002
],
[
4.2754994344799995,
4.351078192302,
4.162683618348001
],
[
3.83614056552,
1.597363692302,
7.378334381652
],
[
1.5716194344799999,
3.910065307698,
3.5313283816520005
],
[
1.5716194344799999,
3.910065307698,
0.31567761834800034
],
[
3.83614056552,
1.597363692302,
4.162683618348
]
] |
[
[
5.40776,
0,
3.311297987278545e-16
],
[
-3.3723276481906544e-16,
5.507429,
3.3723276481906544e-16
],
[
0,
0,
7.694012
]
] |
[
20,
20,
20,
20,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.556087
| 2.3053
| 0
| 62
| 62
|
[
"Ca",
"Ti",
"O"
] |
mp-2313
|
mp-2313
|
MgIn
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26710800
_cell_length_b 3.26710800
_cell_length_c 4.42263900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg1 In1'
_cell_volume 47.20722517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26710800
_cell_length_b 3.26710800
_cell_length_c 4.42263900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg1 In1'
_cell_volume 47.20722517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.633554,
1.633554,
2.2113195
],
[
0,
0,
0
]
] |
[
[
3.267108,
0,
2.0005266773343553e-16
],
[
-2.0005266773343553e-16,
3.267108,
2.0005266773343553e-16
],
[
0,
0,
4.422639
]
] |
[
12,
49
] |
[
1,
1,
1
] | -0.09481
| 0
| 0
| 123
| 123
|
[
"Mg",
"In"
] |
mp-31025
|
mp-31025
|
Sc5NCl8
|
# generated using pymatgen
data_Sc5NCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23198282
_cell_length_b 9.23198282
_cell_length_c 12.13407126
_cell_angle_alpha 51.07216530
_cell_angle_beta 51.07216530
_cell_angle_gamma 21.96805553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5NCl8
_chemical_formula_sum 'Sc5 N1 Cl8'
_cell_volume 297.24450620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15482300 0.15482300 0.33309700 1
Sc Sc1 1 0.84517700 0.84517700 0.66690300 1
Sc Sc2 1 0.51132000 0.51132000 0.61085700 1
Sc Sc3 1 0.48868000 0.48868000 0.38914300 1
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.00000000 0.00000000 0.50000000 1
Cl Cl6 1 0.97185700 0.97185700 0.23705100 1
Cl Cl7 1 0.02814300 0.02814300 0.76294900 1
Cl Cl8 1 0.66864200 0.66864200 0.16906000 1
Cl Cl9 1 0.33135800 0.33135800 0.83094000 1
Cl Cl10 1 0.30359100 0.30359100 0.56315000 1
Cl Cl11 1 0.69640900 0.69640900 0.43685000 1
Cl Cl12 1 0.63014300 0.63014300 0.89714800 1
Cl Cl13 1 0.36985700 0.36985700 0.10285200 1
|
# generated using pymatgen
data_Sc5NCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.12571201
_cell_length_b 3.51803800
_cell_length_c 12.13407126
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.79680594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5NCl8
_chemical_formula_sum 'Sc10 N2 Cl16'
_cell_volume 594.48901296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84517700 0.00000000 0.33309700 1.0
Sc Sc1 1 0.15482300 0.00000000 0.66690300 1.0
Sc Sc2 1 0.98868000 0.50000000 0.61085700 1.0
Sc Sc3 1 0.01132000 0.50000000 0.38914300 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.34517700 0.50000000 0.33309700 1.0
Sc Sc6 1 0.65482300 0.50000000 0.66690300 1.0
Sc Sc7 1 0.48868000 0.00000000 0.61085700 1.0
Sc Sc8 1 0.51132000 0.00000000 0.38914300 1.0
Sc Sc9 1 0.50000000 0.50000000 0.00000000 1.0
N N10 1 0.00000000 0.00000000 0.50000000 1.0
N N11 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl12 1 0.02814300 0.00000000 0.23705100 1.0
Cl Cl13 1 0.97185700 0.00000000 0.76294900 1.0
Cl Cl14 1 0.83135800 0.50000000 0.16906000 1.0
Cl Cl15 1 0.16864200 0.50000000 0.83094000 1.0
Cl Cl16 1 0.19640900 0.50000000 0.56315000 1.0
Cl Cl17 1 0.80359100 0.50000000 0.43685000 1.0
Cl Cl18 1 0.36985700 0.00000000 0.89714800 1.0
Cl Cl19 1 0.63014300 0.00000000 0.10285200 1.0
Cl Cl20 1 0.52814300 0.50000000 0.23705100 1.0
Cl Cl21 1 0.47185700 0.50000000 0.76294900 1.0
Cl Cl22 1 0.33135800 0.00000000 0.16906000 1.0
Cl Cl23 1 0.66864200 0.00000000 0.83094000 1.0
Cl Cl24 1 0.69640900 0.00000000 0.56315000 1.0
Cl Cl25 1 0.30359100 0.00000000 0.43685000 1.0
Cl Cl26 1 0.86985700 0.50000000 0.89714800 1.0
Cl Cl27 1 0.13014300 0.50000000 0.10285200 1.0
|
[
[
1.071221988513519,
3.206919266238877,
3.843359287710352
],
[
3.886757758142806,
5.769585788214575,
7.928359125583809
],
[
2.3179161100827628,
3.289916031972354,
6.747766003883919
],
[
2.6400636365735624,
5.686589022481096,
5.02395240941024
],
[
0,
0,
0
],
[
0.7499053770536241,
4.488252527226724,
5.56272665023021
],
[
4.589543205732819,
7.353867118285169,
4.167749439237101
],
[
0.36843654092350553,
1.6226379361682781,
7.60396897405706
],
[
3.052667609145568,
4.431305579161272,
2.8161057597673205
],
[
1.9053121375107573,
4.545199475292176,
8.95561265352684
],
[
2.294213971355619,
7.4475189955182834,
6.874596308623557
],
[
2.6637657753007056,
1.528986058935166,
4.897122104670603
],
[
3.4428305313169805,
7.563297957710625,
10.3038167207276
],
[
1.5151492153393442,
1.4132070967428236,
1.4679016925665584
]
] |
[
[
3.4581689925490764,
0,
0.64626511283374
],
[
1.4998107541072483,
8.976505054453447,
1.5499779024267195
],
[
0,
0,
9.575475398033701
]
] |
[
21,
21,
21,
21,
21,
7,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.312479
| 0
| 0.011549
| 12
| 12
|
[
"Cl",
"N",
"Sc"
] |
mp-559847
|
mp-559847
|
Ag5P(S2Cl)2
|
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag5 P1 S4 Cl2'
_cell_volume 266.60803775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.32011200 0.93816600 0.78127500 1
Ag Ag1 1 0.59532000 0.59532000 0.50000000 1
Ag Ag2 1 0.32011200 0.93816600 0.21872600 1
Ag Ag3 1 0.93816600 0.32011200 0.21872600 1
Ag Ag4 1 0.93816600 0.32011200 0.78127400 1
P P5 1 0.53888300 0.53888300 0.00000000 1
S S6 1 0.34997800 0.34997800 0.77218900 1
S S7 1 0.34997800 0.34997800 0.22781100 1
S S8 1 0.88526600 0.58930500 0.00000000 1
S S9 1 0.58930500 0.88526600 0.00000000 1
Cl Cl10 1 0.71200600 0.05651900 0.50000000 1
Cl Cl11 1 0.05651900 0.71200600 0.50000000 1
|
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33350800
_cell_length_b 11.24397801
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag10 P2 S8 Cl4'
_cell_volume 533.21607615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.37086100 0.30902700 0.78127500 1.0
Ag Ag1 1 0.40468000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.37086100 0.30902700 0.21872500 1.0
Ag Ag3 1 0.87086100 0.19097300 0.21872500 1.0
Ag Ag4 1 0.87086100 0.19097300 0.78127500 1.0
Ag Ag5 1 0.87086100 0.80902700 0.78127500 1.0
Ag Ag6 1 0.90468000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.87086100 0.80902700 0.21872500 1.0
Ag Ag8 1 0.37086100 0.69097300 0.21872500 1.0
Ag Ag9 1 0.37086100 0.69097300 0.78127500 1.0
P P10 1 0.46111700 0.00000000 0.00000000 1.0
P P11 1 0.96111700 0.50000000 0.00000000 1.0
S S12 1 0.65002200 0.00000000 0.77218900 1.0
S S13 1 0.65002200 0.00000000 0.22781100 1.0
S S14 1 0.76271450 0.35201950 0.00000000 1.0
S S15 1 0.26271450 0.14798050 0.00000000 1.0
S S16 1 0.15002200 0.50000000 0.77218900 1.0
S S17 1 0.15002200 0.50000000 0.22781100 1.0
S S18 1 0.26271450 0.85201950 0.00000000 1.0
S S19 1 0.76271450 0.64798050 0.00000000 1.0
Cl Cl20 1 0.11573750 0.17225650 0.50000000 1.0
Cl Cl21 1 0.61573750 0.32774350 0.50000000 1.0
Cl Cl22 1 0.61573750 0.67225650 0.50000000 1.0
Cl Cl23 1 0.11573750 0.82774350 0.50000000 1.0
|
[
[
2.348851111761223,
3.4746927916108086,
1.637711311600001
],
[
2.5630440189384487,
3.0217463295385144e-16,
3.743768000000001
],
[
2.348851111761223,
3.4746927916108086,
5.849817200864002
],
[
-0.8179028900901751,
2.147296211956532,
5.849817200864001
],
[
-0.8179028900901751,
2.147296211956532,
1.6377187991360003
],
[
2.9204882101434233,
3.8090565257144083e-16,
8.273069777344945e-16
],
[
4.1169195395829,
2.0751461265731501e-16,
1.7057430636960011
],
[
4.1169195395829,
2.0751461265731501e-16,
5.781792936304002
],
[
-1.5028496134126204,
3.958099516082546,
4.840165976411417e-16
],
[
1.6639043884387785,
1.6638894874847938,
8.537781689920261e-16
],
[
0.7330243825785531,
1.9368482975859949,
3.7437680000000007
],
[
3.8997783844299514,
3.685140705981344,
3.743768000000002
]
] |
[
[
6.333508003702798,
0,
1.7941367976771503e-15
],
[
-3.1667540018513987,
5.6219890035673385,
3.951032631664601e-16
],
[
0,
0,
7.487536
]
] |
[
47,
47,
47,
47,
47,
15,
16,
16,
16,
16,
17,
17
] |
[
1,
1,
1
] | -0.548182
| 1.2689
| 0
| 38
| 38
|
[
"Ag",
"P",
"S",
"Cl"
] |
mp-1072537
|
mp-1072537
|
CeSiNi4
|
# generated using pymatgen
data_CeSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79519845
_cell_length_b 4.79519845
_cell_length_c 4.01247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.52622328
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi4
_chemical_formula_sum 'Ce1 Si1 Ni4'
_cell_volume 82.55000447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.33946700 0.66053300 0.00000000 1
Ni Ni3 1 0.66053300 0.33946700 0.00000000 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_CeSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04473400
_cell_length_b 8.15637000
_cell_length_c 4.01247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiNi4
_chemical_formula_sum 'Ce2 Si2 Ni8'
_cell_volume 165.10000892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.16053300 0.00000000 1.0
Ni Ni5 1 0.50000000 0.83946700 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.66053300 0.00000000 1.0
Ni Ni9 1 0.00000000 0.33946700 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0062354999999994,
2.145204076650585,
1.3268137594457132
],
[
-1.7352976754761665e-16,
2.833956168724482,
0.21323336038821025
],
[
-8.918196305118258e-17,
1.4564519845766883,
2.440394158503216
],
[
2.0062355,
0,
2.397599225
],
[
2.0062355,
2.145204076650585,
-1.0707854655542868
]
] |
[
[
4.012471,
0,
2.4569298834107897e-16
],
[
-2.6271173059879923e-16,
4.29040815330117,
-2.141570931108574
],
[
0,
0,
4.79519845
]
] |
[
58,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.587611
| 0
| 0
| 65
| 65
|
[
"Ce",
"Ni",
"Si"
] |
mp-1207770
|
mp-1207770
|
Y5BiPt2
|
# generated using pymatgen
data_Y5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89678495
_cell_length_b 8.89678495
_cell_length_c 8.89678495
_cell_angle_alpha 127.89362720
_cell_angle_beta 127.89362720
_cell_angle_gamma 76.79741123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5BiPt2
_chemical_formula_sum 'Y10 Bi2 Pt4'
_cell_volume 425.84189851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Y Y2 1 0.79290600 0.29290600 0.81256100 1
Y Y3 1 0.20709400 0.70709400 0.18743900 1
Y Y4 1 0.48034500 0.98034500 0.18743900 1
Y Y5 1 0.29290600 0.48034500 0.50000000 1
Y Y6 1 0.01965500 0.20709400 0.50000000 1
Y Y7 1 0.51965500 0.01965500 0.81256100 1
Y Y8 1 0.70709400 0.51965500 0.50000000 1
Y Y9 1 0.98034500 0.79290600 0.50000000 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pt Pt12 1 0.13833800 0.63833800 0.77667700 1
Pt Pt13 1 0.86166200 0.36166200 0.22332300 1
Pt Pt14 1 0.63833800 0.86166200 0.50000000 1
Pt Pt15 1 0.36166200 0.13833800 0.50000000 1
|
# generated using pymatgen
data_Y5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81503000
_cell_length_b 7.81503000
_cell_length_c 13.94495400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5BiPt2
_chemical_formula_sum 'Y20 Bi4 Pt8'
_cell_volume 851.68379664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.65628050 0.15628050 0.36337450 1.0
Y Y3 1 0.84371950 0.34371950 0.13662550 1.0
Y Y4 1 0.34371950 0.84371950 0.36337450 1.0
Y Y5 1 0.15628050 0.34371950 0.36337450 1.0
Y Y6 1 0.65628050 0.84371950 0.13662550 1.0
Y Y7 1 0.15628050 0.65628050 0.13662550 1.0
Y Y8 1 0.34371950 0.15628050 0.13662550 1.0
Y Y9 1 0.84371950 0.65628050 0.36337450 1.0
Y Y10 1 0.50000000 0.50000000 0.00000000 1.0
Y Y11 1 0.00000000 0.00000000 0.00000000 1.0
Y Y12 1 0.15628050 0.65628050 0.86337450 1.0
Y Y13 1 0.34371950 0.84371950 0.63662550 1.0
Y Y14 1 0.84371950 0.34371950 0.86337450 1.0
Y Y15 1 0.65628050 0.84371950 0.86337450 1.0
Y Y16 1 0.15628050 0.34371950 0.63662550 1.0
Y Y17 1 0.65628050 0.15628050 0.63662550 1.0
Y Y18 1 0.84371950 0.65628050 0.63662550 1.0
Y Y19 1 0.34371950 0.15628050 0.86337450 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt24 1 0.63833850 0.13833850 0.00000000 1.0
Pt Pt25 1 0.86166150 0.36166150 0.50000000 1.0
Pt Pt26 1 0.63833850 0.86166150 0.50000000 1.0
Pt Pt27 1 0.36166150 0.13833850 0.50000000 1.0
Pt Pt28 1 0.13833850 0.63833850 0.50000000 1.0
Pt Pt29 1 0.36166150 0.86166150 0.00000000 1.0
Pt Pt30 1 0.13833850 0.36166150 0.00000000 1.0
Pt Pt31 1 0.86166150 0.63833850 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.6714393597261887,
3.4087199560180284,
-3.4324025043867072
],
[
3.921870357417391,
6.683443130564988,
-3.6554557888833856
],
[
1.421008362034986,
0.13399678147106844,
5.687435730109971
],
[
2.8809553150040674,
1.9968690548748331,
-0.22305328459747156
],
[
0.7259409755858747,
5.405589010892861,
-1.2958884435862525
],
[
-0.7340059773832067,
3.542716737489097,
4.614600571121192
],
[
2.4619234044483096,
4.820570857161223,
2.2550332258240577
],
[
4.616937743866503,
1.4118509011431948,
3.3278683848128385
],
[
6.076884696835584,
3.274723174546959,
-2.582620629894604
],
[
1.3357196798630944,
1.7043599780090142,
2.7321912228066467
],
[
4.007159039589283,
5.113079934027042,
-0.7002112815800601
],
[
0.3643781138626749,
2.4656021360268725,
7.180578233484247
],
[
4.978500605589702,
4.351837776009185,
-5.148598292257661
],
[
4.249582774631834,
0.9431110025512439,
-2.6658646476314862
],
[
1.0932959448205422,
5.874328909484812,
4.697844588858072
]
] |
[
[
7.020919236680464,
0,
-3.4324025046555806
],
[
-1.6780405172280866,
6.817439912036057,
-3.4324025041178343
],
[
0,
0,
8.89678495
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
83,
83,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.923174
| 0
| 0
| 140
| 140
|
[
"Bi",
"Pt",
"Y"
] |
mp-1212884
|
mp-1212884
|
DyRhO3
|
# generated using pymatgen
data_DyRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28419700
_cell_length_b 5.82443700
_cell_length_c 7.67218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRhO3
_chemical_formula_sum 'Dy4 Rh4 O12'
_cell_volume 236.13049380
_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 0.03185400 0.41461600 0.25000000 1
Dy Dy1 1 0.96814600 0.58538400 0.75000000 1
Dy Dy2 1 0.53185400 0.08538400 0.75000000 1
Dy Dy3 1 0.46814600 0.91461600 0.25000000 1
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1
Rh Rh5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.32247000 0.19052300 0.06375200 1
O O9 1 0.67753000 0.80947700 0.93624800 1
O O10 1 0.82247000 0.30947700 0.93624800 1
O O11 1 0.67753000 0.80947700 0.56375200 1
O O12 1 0.17753000 0.69052300 0.06375200 1
O O13 1 0.32247000 0.19052300 0.43624800 1
O O14 1 0.17753000 0.69052300 0.43624800 1
O O15 1 0.82247000 0.30947700 0.56375200 1
O O16 1 0.63728000 0.55306700 0.25000000 1
O O17 1 0.36272000 0.44693300 0.75000000 1
O O18 1 0.13728000 0.94693300 0.75000000 1
O O19 1 0.86272000 0.05306700 0.25000000 1
|
# generated using pymatgen
data_DyRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28419700
_cell_length_b 5.82443700
_cell_length_c 7.67218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRhO3
_chemical_formula_sum 'Dy4 Rh4 O12'
_cell_volume 236.13049380
_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 0.03185400 0.41461600 0.25000000 1.0
Dy Dy1 1 0.96814600 0.58538400 0.75000000 1.0
Dy Dy2 1 0.53185400 0.08538400 0.75000000 1.0
Dy Dy3 1 0.46814600 0.91461600 0.25000000 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.32247000 0.19052300 0.06375200 1.0
O O9 1 0.67753000 0.80947700 0.93624800 1.0
O O10 1 0.82247000 0.30947700 0.93624800 1.0
O O11 1 0.67753000 0.80947700 0.56375200 1.0
O O12 1 0.17753000 0.69052300 0.06375200 1.0
O O13 1 0.32247000 0.19052300 0.43624800 1.0
O O14 1 0.17753000 0.69052300 0.43624800 1.0
O O15 1 0.82247000 0.30947700 0.56375200 1.0
O O16 1 0.63728000 0.55306700 0.25000000 1.0
O O17 1 0.36272000 0.44693300 0.75000000 1.0
O O18 1 0.13728000 0.94693300 0.75000000 1.0
O O19 1 0.86272000 0.05306700 0.25000000 1.0
|
[
[
0.16832281123799986,
2.414904771192,
1.9180465000000002
],
[
5.115874188762,
3.4095322288079997,
5.754139500000001
],
[
2.810421311238,
0.49731372880799996,
5.7541395
],
[
2.4737756887619997,
5.327123271192,
1.9180465000000004
],
[
0,
0,
0
],
[
2.6420985,
2.9122185,
3.401038267749865e-16
],
[
0,
0,
3.836093
],
[
2.6420985,
2.9122185,
3.8360930000000004
],
[
1.7039950065899998,
1.109689210551,
0.4891172018720002
],
[
3.5802019934099993,
4.7147477894489995,
7.183068798128001
],
[
4.34609350659,
1.802529289449,
7.183068798128
],
[
3.5802019934099993,
4.7147477894489995,
4.325210201872001
],
[
0.9381034934099997,
4.021907710551,
0.4891172018720003
],
[
1.7039950065899998,
1.109689210551,
3.346975798128
],
[
0.9381034934099997,
4.021907710551,
3.3469757981280006
],
[
4.34609350659,
1.802529289449,
4.325210201872
],
[
3.3675130641599997,
3.221303898279,
1.9180465000000004
],
[
1.9166839358399996,
2.6031331017209998,
5.7541395
],
[
0.7254145641599997,
5.515351601721,
5.7541395
],
[
4.55878243584,
0.309085398279,
1.9180465000000002
]
] |
[
[
5.284197,
0,
3.235637471057023e-16
],
[
-3.566439064442706e-16,
5.824437,
3.566439064442706e-16
],
[
0,
0,
7.672186
]
] |
[
66,
66,
66,
66,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.583921
| 0.912
| 0
| 62
| 62
|
[
"Dy",
"O",
"Rh"
] |
mp-862911
|
mp-862911
|
Ti2CoTc
|
# generated using pymatgen
data_Ti2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29123024
_cell_length_b 4.29123024
_cell_length_c 4.29123024
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoTc
_chemical_formula_sum 'Ti2 Co1 Tc1'
_cell_volume 55.87666162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06871600
_cell_length_b 6.06871600
_cell_length_c 6.06871600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoTc
_chemical_formula_sum 'Ti8 Co4 Tc4'
_cell_volume 223.50664698
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.50000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.2387714671093313,
0.8759437047334171,
2.145615120000001
],
[
3.716314401327993,
2.627831114200249,
6.436845359999999
],
[
0,
0,
0
],
[
2.477542934218662,
1.7518874094668326,
4.291230239999999
]
] |
[
[
3.7163144013279936,
0,
2.1456151199999995
],
[
1.2387714671093304,
3.5037748189336653,
2.145615119999999
],
[
0,
0,
4.29123024
]
] |
[
22,
22,
27,
43
] |
[
1,
1,
1
] | -0.511776
| 0
| 0
| 225
| 225
|
[
"Ti",
"Co",
"Tc"
] |
mp-6653
|
mp-6653
|
Ba2ErNbO6
|
# generated using pymatgen
data_Ba2ErNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02527244
_cell_length_b 6.02527244
_cell_length_c 6.02527244
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ErNbO6
_chemical_formula_sum 'Ba2 Er1 Nb1 O6'
_cell_volume 154.67319922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73804100 0.73804100 0.26195900 1
O O5 1 0.73804100 0.26195900 0.73804100 1
O O6 1 0.26195900 0.73804100 0.26195900 1
O O7 1 0.73804100 0.26195900 0.26195900 1
O O8 1 0.26195900 0.26195900 0.73804100 1
O O9 1 0.26195900 0.73804100 0.73804100 1
|
# generated using pymatgen
data_Ba2ErNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52102200
_cell_length_b 8.52102200
_cell_length_c 8.52102200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ErNbO6
_chemical_formula_sum 'Ba8 Er4 Nb4 O24'
_cell_volume 618.69279722
_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
Er Er8 1 0.00000000 0.00000000 0.00000000 1.0
Er Er9 1 0.00000000 0.50000000 0.50000000 1.0
Er Er10 1 0.50000000 0.00000000 0.50000000 1.0
Er Er11 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.73804100 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.23804100 1.0
O O18 1 0.00000000 0.50000000 0.76195900 1.0
O O19 1 0.00000000 0.26195900 0.00000000 1.0
O O20 1 0.76195900 0.50000000 0.00000000 1.0
O O21 1 0.00000000 0.73804100 0.00000000 1.0
O O22 1 0.73804100 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.73804100 1.0
O O24 1 0.00000000 0.00000000 0.26195900 1.0
O O25 1 0.00000000 0.76195900 0.50000000 1.0
O O26 1 0.76195900 0.00000000 0.50000000 1.0
O O27 1 0.00000000 0.23804100 0.50000000 1.0
O O28 1 0.23804100 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.73804100 1.0
O O30 1 0.50000000 0.50000000 0.26195900 1.0
O O31 1 0.50000000 0.26195900 0.50000000 1.0
O O32 1 0.26195900 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.73804100 0.50000000 1.0
O O34 1 0.23804100 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.23804100 1.0
O O36 1 0.50000000 0.00000000 0.76195900 1.0
O O37 1 0.50000000 0.76195900 0.00000000 1.0
O O38 1 0.26195900 0.00000000 0.00000000 1.0
O O39 1 0.50000000 0.23804100 0.00000000 1.0
|
[
[
5.21803899776225,
3.689710759813542,
9.037908660000001
],
[
1.7393463325874163,
1.2299035866045136,
3.01263622
],
[
0,
0,
0
],
[
3.478692665174833,
2.4598071732090276,
6.02527244
],
[
5.1348356265965975,
3.630877091844728,
6.025272440000002
],
[
4.306764145885715,
1.2887372545733278,
4.59101056310996
],
[
2.650621184463951,
3.630877091844728,
7.45953431689004
],
[
2.6506211844639496,
3.630877091844729,
4.59101056310996
],
[
1.8225497037530687,
1.2887372545733278,
6.02527244
],
[
4.306764145885716,
1.2887372545733273,
7.459534316890041
]
] |
[
[
5.21803899776225,
0,
3.012636220000001
],
[
1.7393463325874166,
4.919614346418056,
3.0126362200000005
],
[
0,
0,
6.025272439999999
]
] |
[
56,
56,
68,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.479932
| 2.8542
| 0
| 225
| 225
|
[
"Ba",
"Er",
"Nb",
"O"
] |
mp-1228679
|
mp-1228679
|
Ba(B2Pt3)2
|
# generated using pymatgen
data_Ba(B2Pt3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25533833
_cell_length_b 6.25533833
_cell_length_c 5.30280900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(B2Pt3)2
_chemical_formula_sum 'Ba1 B4 Pt6'
_cell_volume 179.69591713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.42582500 1
B B2 1 0.33333300 0.66666700 0.57417500 1
B B3 1 0.33333300 0.66666700 0.92749600 1
B B4 1 0.66666700 0.33333300 0.07250400 1
Pt Pt5 1 0.03503200 0.51751600 0.24850500 1
Pt Pt6 1 0.48248400 0.51751600 0.24850500 1
Pt Pt7 1 0.48248400 0.96496800 0.24850500 1
Pt Pt8 1 0.96496800 0.48248400 0.75149500 1
Pt Pt9 1 0.51751600 0.48248400 0.75149500 1
Pt Pt10 1 0.51751600 0.03503200 0.75149500 1
|
# generated using pymatgen
data_Ba(B2Pt3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25533833
_cell_length_b 6.25533833
_cell_length_c 5.30280900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(B2Pt3)2
_chemical_formula_sum 'Ba1 B4 Pt6'
_cell_volume 179.69592339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.42582500 1.0
B B2 1 0.33333333 0.66666667 0.57417500 1.0
B B3 1 0.33333333 0.66666667 0.92749600 1.0
B B4 1 0.66666667 0.33333333 0.07250400 1.0
Pt Pt5 1 0.03503200 0.51751600 0.24850500 1.0
Pt Pt6 1 0.48248400 0.51751600 0.24850500 1.0
Pt Pt7 1 0.48248400 0.96496800 0.24850500 1.0
Pt Pt8 1 0.96496800 0.48248400 0.75149500 1.0
Pt Pt9 1 0.51751600 0.48248400 0.75149500 1.0
Pt Pt10 1 0.51751600 0.03503200 0.75149500 1.0
|
[
[
2.6514045,
0,
1.6235170170849442e-16
],
[
3.0447403575750007,
1.8057605704807325,
3.127669275622803
],
[
2.2580686424250014,
3.6115211409614645,
2.2124560705243864e-7
],
[
0.38447486373600204,
3.6115211409614645,
2.2124560660834943e-7
],
[
4.918334136264001,
1.8057605704807325,
3.1276692756228033
],
[
3.9850344494550023,
5.2275034985269535,
3.202423963777559e-7
],
[
3.985034449455001,
2.80352996217872,
-1.3994816514703674
],
[
3.985034449455001,
2.8035299621787204,
1.3994819949647923
],
[
1.3177745505450005,
0.18977821291524338,
3.1276691766260143
],
[
1.317774550545001,
2.6137517492634768,
4.527151148338778
],
[
1.3177745505450016,
2.6137517492634763,
1.7281875019036181
]
] |
[
[
5.302809,
0,
3.2470340341698884e-16
],
[
2.0740435193697008e-15,
5.417281711442197,
-3.12766883313159
],
[
0,
0,
6.25533833
]
] |
[
56,
5,
5,
5,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.425014
| 0
| 0
| 164
| 164
|
[
"B",
"Ba",
"Pt"
] |
mp-643788
|
mp-643788
|
Na2Sn(HO)6
|
# generated using pymatgen
data_Na2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93476565
_cell_length_b 5.93476565
_cell_length_c 5.93476566
_cell_angle_alpha 67.84337859
_cell_angle_beta 67.84337859
_cell_angle_gamma 67.84337897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sn(HO)6
_chemical_formula_sum 'Na2 Sn1 H6 O6'
_cell_volume 172.44505902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61724300 0.61724300 0.61724300 1
Na Na1 1 0.38275700 0.38275700 0.38275700 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.08856300 0.83494600 0.45316400 1
H H4 1 0.45316400 0.08856300 0.83494600 1
H H5 1 0.83494600 0.45316400 0.08856300 1
H H6 1 0.91143700 0.16505400 0.54683600 1
H H7 1 0.54683600 0.91143700 0.16505400 1
H H8 1 0.16505400 0.54683600 0.91143700 1
O O9 1 0.29189800 0.17483800 0.79396400 1
O O10 1 0.79396400 0.29189800 0.17483800 1
O O11 1 0.17483800 0.79396400 0.29189800 1
O O12 1 0.70810200 0.82516200 0.20603600 1
O O13 1 0.20603600 0.70810200 0.82516200 1
O O14 1 0.82516200 0.20603600 0.70810200 1
|
# generated using pymatgen
data_Na2Sn(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62390199
_cell_length_b 6.62390199
_cell_length_c 13.61487267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sn(HO)6
_chemical_formula_sum 'Na6 Sn3 H18 O18'
_cell_volume 517.33517855
_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 0.33333333 0.66666667 0.28390967 1.0
Na Na1 1 0.33333333 0.66666667 0.04942367 1.0
Na Na2 1 0.00000000 0.00000000 0.61724300 1.0
Na Na3 1 0.00000000 0.00000000 0.38275700 1.0
Na Na4 1 0.66666667 0.33333333 0.95057633 1.0
Na Na5 1 0.66666667 0.33333333 0.71609033 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn8 1 0.33333333 0.66666667 0.66666667 1.0
H H9 1 0.96300533 0.67239367 0.12555767 1.0
H H10 1 0.32760633 0.29061167 0.12555767 1.0
H H11 1 0.70938833 0.03699467 0.12555767 1.0
H H12 1 0.70366133 0.66093967 0.20777567 1.0
H H13 1 0.33906033 0.04272167 0.20777567 1.0
H H14 1 0.95727833 0.29633867 0.20777567 1.0
H H15 1 0.62967200 0.00572700 0.45889100 1.0
H H16 1 0.99427300 0.62394500 0.45889100 1.0
H H17 1 0.37605500 0.37032800 0.45889100 1.0
H H18 1 0.37032800 0.99427300 0.54110900 1.0
H H19 1 0.00572700 0.37605500 0.54110900 1.0
H H20 1 0.62394500 0.62967200 0.54110900 1.0
H H21 1 0.29633867 0.33906033 0.79222433 1.0
H H22 1 0.66093967 0.95727833 0.79222433 1.0
H H23 1 0.04272167 0.70366133 0.79222433 1.0
H H24 1 0.03699467 0.32760633 0.87444233 1.0
H H25 1 0.67239367 0.70938833 0.87444233 1.0
H H26 1 0.29061167 0.96300533 0.87444233 1.0
O O27 1 0.20499800 0.29293600 0.08690000 1.0
O O28 1 0.70706400 0.91206200 0.08690000 1.0
O O29 1 0.08793800 0.79500200 0.08690000 1.0
O O30 1 0.46166867 0.04039733 0.24643333 1.0
O O31 1 0.95960267 0.42127133 0.24643333 1.0
O O32 1 0.57872867 0.53833133 0.24643333 1.0
O O33 1 0.87166467 0.62626933 0.42023333 1.0
O O34 1 0.37373067 0.24539533 0.42023333 1.0
O O35 1 0.75460467 0.12833533 0.42023333 1.0
O O36 1 0.12833533 0.37373067 0.57976667 1.0
O O37 1 0.62626933 0.75460467 0.57976667 1.0
O O38 1 0.24539533 0.87166467 0.57976667 1.0
O O39 1 0.53833133 0.95960267 0.75356667 1.0
O O40 1 0.04039733 0.57872867 0.75356667 1.0
O O41 1 0.42127133 0.46166867 0.75356667 1.0
O O42 1 0.79500200 0.70706400 0.91310000 1.0
O O43 1 0.29293600 0.08793800 0.91310000 1.0
O O44 1 0.91206200 0.20499800 0.91310000 1.0
|
[
[
2.6799815466541297,
2.0234031629442786,
3.9849739038136187
],
[
4.32180169089379,
3.2629878447819767,
6.42626326183879
],
[
0,
0,
0
],
[
2.2791744118759536,
4.818212360908995,
5.654784158247395
],
[
5.8328642225116445,
2.890788913100995,
4.243515577226768
],
[
3.254145143271354,
0.8725399813892489,
7.002542658932867
],
[
4.7226088256719665,
0.46817864681726007,
4.756453007405015
],
[
1.1689190150362752,
2.3956020946252607,
6.167721588425641
],
[
3.7476380942765655,
4.413851026337006,
3.4086945067195424
],
[
5.601399472255942,
3.7433040453529767,
4.654581680845078
],
[
4.2022357660715866,
1.0891868576678874,
6.943199456153961
],
[
2.3745663467395683,
4.362128976717412,
6.510483665220196
],
[
1.4003837652919788,
1.5430869623732784,
5.756655484807331
],
[
2.799547471476333,
4.1972041500583686,
3.4680377094984487
],
[
4.62721689080835,
0.9242620310088433,
3.9007535004322134
]
] |
[
[
5.496521084758107,
0,
2.2382357528262045
],
[
1.5052621527898125,
5.286391007726255,
2.2382357528262045
],
[
0,
0,
5.93476566
]
] |
[
11,
11,
50,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.530715
| 3.312
| 0.067386
| 148
| 148
|
[
"H",
"Na",
"O",
"Sn"
] |
mp-1184250
|
mp-1184250
|
EuTlHg2
|
# generated using pymatgen
data_EuTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36767303
_cell_length_b 5.36767303
_cell_length_c 5.36767303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlHg2
_chemical_formula_sum 'Eu1 Tl1 Hg2'
_cell_volume 109.35613735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 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_EuTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59103600
_cell_length_b 7.59103600
_cell_length_c 7.59103600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlHg2
_chemical_formula_sum 'Eu4 Tl4 Hg8'
_cell_volume 437.42454897
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 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
|
[
[
3.0990274687923938,
2.191343338266483,
5.367673029999999
],
[
0,
0,
0
],
[
4.648541203188591,
3.2870150073997255,
8.051509545
],
[
1.5495137343961973,
1.0956716691332422,
2.683836514999999
]
] |
[
[
4.648541203188591,
0,
2.6838365150000003
],
[
1.549513734396197,
4.382686676532967,
2.6838365150000003
],
[
0,
0,
5.36767303
]
] |
[
63,
81,
80,
80
] |
[
1,
1,
1
] | -0.368305
| 0
| 0
| 225
| 225
|
[
"Eu",
"Hg",
"Tl"
] |
mp-408
|
mp-408
|
Mg2Ge
|
# generated using pymatgen
data_Mg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54346371
_cell_length_b 4.54346371
_cell_length_c 4.54346371
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ge
_chemical_formula_sum 'Mg2 Ge1'
_cell_volume 66.32025587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42542800
_cell_length_b 6.42542800
_cell_length_c 6.42542800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ge
_chemical_formula_sum 'Mg8 Ge4'
_cell_volume 265.28102333
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3115849980108976,
0.9274306461960498,
2.271731855
],
[
3.9347549940326934,
2.7822919385881506,
6.815195565
],
[
0,
0,
0
]
] |
[
[
3.9347549940326934,
0,
2.2717318550000005
],
[
1.3115849980108978,
3.709722584784201,
2.271731855
],
[
0,
0,
4.543463709999999
]
] |
[
12,
12,
32
] |
[
1,
1,
1
] | -0.268846
| 0.2505
| 0
| 225
| 225
|
[
"Mg",
"Ge"
] |
mp-7581
|
mp-7581
|
MoSe2
|
# generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60921763
_cell_length_b 7.60921763
_cell_length_c 7.60921765
_cell_angle_alpha 25.26164024
_cell_angle_beta 25.26164024
_cell_angle_gamma 25.26164524
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo1 Se2'
_cell_volume 70.61171039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66677600 0.66677600 0.66677600 1
Se Se1 1 0.40918000 0.40918000 0.40918000 1
Se Se2 1 0.25771100 0.25771100 0.25771100 1
|
# generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32778768
_cell_length_b 3.32778768
_cell_length_c 22.08798830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo3 Se6'
_cell_volume 211.83514498
_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
Mo Mo0 1 0.66666667 0.33333333 0.00010933 1.0
Mo Mo1 1 0.33333333 0.66666667 0.33344267 1.0
Mo Mo2 1 0.00000000 0.00000000 0.66677600 1.0
Se Se3 1 0.33333333 0.66666667 0.07584667 1.0
Se Se4 1 0.00000000 0.00000000 0.25771100 1.0
Se Se5 1 0.00000000 0.00000000 0.40918000 1.0
Se Se6 1 0.66666667 0.33333333 0.59104433 1.0
Se Se7 1 0.66666667 0.33333333 0.74251333 1.0
Se Se8 1 0.33333333 0.66666667 0.92437767 1.0
|
[
[
3.1934200096199277,
1.9054634585571095,
8.577122523737417
],
[
1.9597040078471357,
1.1693245377344086,
6.473321438946029
],
[
1.2342667763974124,
0.7364675593725796,
2.10134327137426
]
] |
[
[
3.2472524995531167,
0,
0.7276811831309304
],
[
1.5420920623686192,
2.8577265206862714,
0.7276811831309304
],
[
0,
0,
7.60921765
]
] |
[
42,
34,
34
] |
[
1,
1,
1
] | -0.987573
| 1.4809
| 0.00015
| 160
| 160
|
[
"Mo",
"Se"
] |
mp-756527
|
mp-756527
|
LiFeO2
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95654822
_cell_length_b 5.95654822
_cell_length_c 5.95654822
_cell_angle_alpha 120.73309377
_cell_angle_beta 120.68156217
_cell_angle_gamma 88.77918268
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li4 Fe4 O8'
_cell_volume 147.80658920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.72665500 0.25000000 0.47665500 1
O O9 1 0.25884000 0.25884000 0.50000000 1
O O10 1 0.25884000 0.75884000 0.00000000 1
O O11 1 0.27334500 0.75000000 0.52334500 1
O O12 1 0.74837400 0.75000000 0.99837400 1
O O13 1 0.74116000 0.74116000 0.50000000 1
O O14 1 0.74116000 0.24116000 0.00000000 1
O O15 1 0.25162600 0.25000000 0.00162600 1
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89042400
_cell_length_b 5.89508000
_cell_length_c 8.51309601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li8 Fe8 O16'
_cell_volume 295.61317894
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.25000000 0.25000000 0.25000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.75000000 0.75000000 0.75000000 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe13 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe14 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.50000000 0.97665500 0.25000000 1.0
O O17 1 0.75000000 0.75000000 0.49116000 1.0
O O18 1 0.25000000 0.75000000 0.49116000 1.0
O O19 1 0.00000000 0.52334500 0.25000000 1.0
O O20 1 0.00000000 0.99837400 0.25000000 1.0
O O21 1 0.75000000 0.75000000 0.00884000 1.0
O O22 1 0.25000000 0.75000000 0.00884000 1.0
O O23 1 0.50000000 0.50162600 0.25000000 1.0
O O24 1 0.00000000 0.47665500 0.75000000 1.0
O O25 1 0.25000000 0.25000000 0.99116000 1.0
O O26 1 0.75000000 0.25000000 0.99116000 1.0
O O27 1 0.50000000 0.02334500 0.75000000 1.0
O O28 1 0.50000000 0.49837400 0.75000000 1.0
O O29 1 0.25000000 0.25000000 0.50884000 1.0
O O30 1 0.75000000 0.25000000 0.50884000 1.0
O O31 1 0.00000000 0.00162600 0.75000000 1.0
|
[
[
2.5599970769912006,
2.861835260974335e-17,
-1.4562584595900592
],
[
1.7973846901342678e-16,
2.861835260974335e-17,
2.97827411
],
[
2.5599970769912006,
0,
1.5220156504099407
],
[
4.290289081115629,
2.4232581019965065,
1.5854697745283781
],
[
0,
0,
0
],
[
1.7302920041244283,
2.4232581019965065,
0.06345412411843743
],
[
4.290289081115629,
2.4232581019965065,
-1.392804335471622
],
[
1.7302920041244283,
2.4232581019965065,
-2.9148199858815627
],
[
3.3864041492012653,
1.3247709717804699,
-0.0034945801933905507
],
[
0.004849366562522057,
3.592043949751462,
2.9867989455885016
],
[
2.564846443553723,
3.592043949751462,
1.5305404859984428
],
[
0.07417985904759151,
3.521745232212543,
0.13040282843026585
],
[
0.8624478011652512,
1.219509486345946,
1.516120874975719
],
[
3.4557346416863344,
1.2544722542415512,
-2.8598906973516263
],
[
0.8957375646951339,
1.2544722542415512,
-1.4036322377615669
],
[
2.5981362070836056,
3.627006717647067,
-1.3892126267388436
]
] |
[
[
5.119994153982401,
0,
-2.912516919180119
],
[
-1.6594101457335444,
4.846516203993013,
-2.917123052583006
],
[
0,
0,
5.95654822
]
] |
[
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.867388
| 0.3056
| 0.077551
| 74
| 74
|
[
"Fe",
"Li",
"O"
] |
mp-1219314
|
mp-1219314
|
Sm2Fe5Co12C
|
# generated using pymatgen
data_Sm2Fe5Co12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41385272
_cell_length_b 6.35959156
_cell_length_c 6.41385272
_cell_angle_alpha 83.83536191
_cell_angle_beta 83.64431890
_cell_angle_gamma 83.83536191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe5Co12C
_chemical_formula_sum 'Sm2 Fe5 Co12 C1'
_cell_volume 257.29611791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65745700 0.64199100 0.65745700 1
Sm Sm1 1 0.34254300 0.35800900 0.34254300 1
Fe Fe2 1 0.90418000 0.90273600 0.90418000 1
Fe Fe3 1 0.09582000 0.09726400 0.09582000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Co Co7 1 0.34647100 0.85563600 0.34647100 1
Co Co8 1 0.85437600 0.34790300 0.34137900 1
Co Co9 1 0.34137900 0.34790300 0.85437600 1
Co Co10 1 0.65352900 0.14436400 0.65352900 1
Co Co11 1 0.14562400 0.65209700 0.65862100 1
Co Co12 1 0.65862100 0.65209700 0.14562400 1
Co Co13 1 0.71764000 0.00000000 0.28236000 1
Co Co14 1 0.99983200 0.28269600 0.71796100 1
Co Co15 1 0.28203900 0.71730400 0.00016800 1
Co Co16 1 0.00016800 0.71730400 0.28203900 1
Co Co17 1 0.71796100 0.28269600 0.99983200 1
Co Co18 1 0.28236000 0.00000000 0.71764000 1
C C19 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sm2Fe5Co12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55943903
_cell_length_b 8.55378000
_cell_length_c 6.35959156
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.28515219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe5Co12C
_chemical_formula_sum 'Sm4 Fe10 Co24 C2'
_cell_volume 514.59223542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84254300 0.50000000 0.64199100 1.0
Sm Sm1 1 0.15745700 0.50000000 0.35800900 1.0
Sm Sm2 1 0.34254300 0.00000000 0.64199100 1.0
Sm Sm3 1 0.65745700 0.00000000 0.35800900 1.0
Fe Fe4 1 0.59582000 0.50000000 0.90273600 1.0
Fe Fe5 1 0.40418000 0.50000000 0.09726400 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe9 1 0.09582000 0.00000000 0.90273600 1.0
Fe Fe10 1 0.90418000 0.00000000 0.09726400 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe13 1 0.75000000 0.75000000 0.00000000 1.0
Co Co14 1 0.15352900 0.50000000 0.85563600 1.0
Co Co15 1 0.90212250 0.75649850 0.34790300 1.0
Co Co16 1 0.90212250 0.24350150 0.34790300 1.0
Co Co17 1 0.84647100 0.50000000 0.14436400 1.0
Co Co18 1 0.09787750 0.24350150 0.65209700 1.0
Co Co19 1 0.09787750 0.75649850 0.65209700 1.0
Co Co20 1 0.00000000 0.71764000 0.00000000 1.0
Co Co21 1 0.64110350 0.64093550 0.28269600 1.0
Co Co22 1 0.35889650 0.64093550 0.71730400 1.0
Co Co23 1 0.35889650 0.35906450 0.71730400 1.0
Co Co24 1 0.64110350 0.35906450 0.28269600 1.0
Co Co25 1 0.00000000 0.28236000 0.00000000 1.0
Co Co26 1 0.65352900 0.00000000 0.85563600 1.0
Co Co27 1 0.40212250 0.25649850 0.34790300 1.0
Co Co28 1 0.40212250 0.74350150 0.34790300 1.0
Co Co29 1 0.34647100 0.00000000 0.14436400 1.0
Co Co30 1 0.59787750 0.74350150 0.65209700 1.0
Co Co31 1 0.59787750 0.25649850 0.65209700 1.0
Co Co32 1 0.50000000 0.21764000 0.00000000 1.0
Co Co33 1 0.14110350 0.14093550 0.28269600 1.0
Co Co34 1 0.85889650 0.14093550 0.71730400 1.0
Co Co35 1 0.85889650 0.85906450 0.71730400 1.0
Co Co36 1 0.14110350 0.85906450 0.28269600 1.0
Co Co37 1 0.50000000 0.78236000 0.00000000 1.0
C C38 1 0.00000000 0.50000000 0.00000000 1.0
C C39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.4746569668135434,
2.173295347368837,
2.68472590506073
],
[
4.464233282177468,
4.171295980928155,
5.122071244369624
],
[
0.6740146110824707,
0.6079387410774186,
0.7490334531923957
],
[
6.264875637908541,
5.736652587219575,
7.0577636962379575
],
[
3.777481861126819,
6.344591328296993,
1.0514796323461768
],
[
0.3080367366313132,
3.1722956641484963,
6.768860137631001
],
[
0,
0,
3.20692636
],
[
1.3154090019191031,
4.146374426190605,
4.754244487455341
],
[
4.212804934472549,
0.9239247675919211,
4.773029632237713
],
[
4.528848778035857,
4.178681085234294,
1.8469779088807745
],
[
5.623481247071908,
2.1982169021063864,
3.0525526619750125
],
[
2.726085314518461,
5.4206665607050715,
3.0337675171926395
],
[
2.410041470955153,
2.165910243062699,
5.959819240549579
],
[
0.17395450591043524,
1.7914588074579392,
4.80331705486538
],
[
4.535485264840581,
0.001065891343153552,
2.2989440194037396
],
[
2.22975173816842,
4.555169134655437,
7.115599618435598
],
[
2.4034049841504297,
6.343525436953839,
5.507853130026614
],
[
4.709138510822591,
1.7894221936415557,
0.6911975309947552
],
[
0.44211896735219125,
4.553132520839054,
2.3205505003966227
],
[
0.3080367366313132,
3.1722956641484963,
3.5619337776310007
]
] |
[
[
6.322816775728385,
0,
0.6829295941683516
],
[
0.6160734732626264,
6.344591328296993,
0.7100148352620009
],
[
0,
0,
6.41385272
]
] |
[
62,
62,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6
] |
[
1,
1,
1
] | -0.055857
| 0
| 0.043352
| 12
| 12
|
[
"C",
"Co",
"Fe",
"Sm"
] |
mp-1061766
|
mp-1061766
|
CeNiAs
|
# generated using pymatgen
data_CeNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10371660
_cell_length_b 4.10371660
_cell_length_c 3.96769900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000969
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNiAs
_chemical_formula_sum 'Ce1 Ni1 As1'
_cell_volume 57.86607554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Ni Ni1 1 0.33333300 0.66666700 0.50000000 1
As As2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10371660
_cell_length_b 4.10371660
_cell_length_c 3.96769900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNiAs
_chemical_formula_sum 'Ce1 Ni1 As1'
_cell_volume 57.86608116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.9676990000000005,
1.1846408261722148,
2.0518585003493155
],
[
1.983849500000001,
2.3692816523444296,
4.006986295341849e-7
],
[
1.9838495,
0,
1.2147574700825385e-16
]
] |
[
[
3.967699,
0,
2.429514940165077e-16
],
[
1.3606436359661707e-15,
3.553922478516644,
-2.051857698952056
],
[
0,
0,
4.1037166
]
] |
[
58,
28,
33
] |
[
1,
1,
1
] | -1.021195
| 0
| 0
| 187
| 187
|
[
"As",
"Ce",
"Ni"
] |
mp-1178214
|
mp-1178214
|
FeSnO3
|
# generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43931500
_cell_length_b 5.46144100
_cell_length_c 7.86870000
_cell_angle_alpha 89.99699991
_cell_angle_beta 90.00083682
_cell_angle_gamma 90.00018924
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnO3
_chemical_formula_sum 'Fe4 Sn4 O12'
_cell_volume 233.75152028
_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
Fe Fe0 1 0.50694900 0.46443800 0.75007500 1
Fe Fe1 1 0.00698600 0.03552900 0.24994800 1
Fe Fe2 1 0.99303400 0.96444300 0.74991000 1
Fe Fe3 1 0.49300200 0.53552200 0.25005000 1
Sn Sn4 1 0.00007500 0.50001800 0.00000100 1
Sn Sn5 1 0.99990900 0.50002600 0.50002000 1
Sn Sn6 1 0.49995400 0.00008500 0.99999400 1
Sn Sn7 1 0.50014200 0.99991700 0.50000800 1
O O8 1 0.12419500 0.41570700 0.25001700 1
O O9 1 0.37579100 0.91570700 0.25000400 1
O O10 1 0.62425100 0.08431800 0.75001400 1
O O11 1 0.87573200 0.58431700 0.75004800 1
O O12 1 0.17059100 0.17483900 0.56666700 1
O O13 1 0.17054200 0.17475500 0.93333700 1
O O14 1 0.32951300 0.67476600 0.56663200 1
O O15 1 0.32933700 0.67485300 0.93329300 1
O O16 1 0.67058100 0.32519900 0.43343300 1
O O17 1 0.67059900 0.32519600 0.06661300 1
O O18 1 0.82941900 0.82513000 0.06656100 1
O O19 1 0.82939900 0.82523600 0.43337400 1
|
# generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43931500
_cell_length_b 5.46144100
_cell_length_c 7.86870000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnO3
_chemical_formula_sum 'Fe4 Sn4 O12'
_cell_volume 233.75152044
_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
Fe Fe0 1 0.00695750 0.96445450 0.75000000 1.0
Fe Fe1 1 0.50695750 0.53554550 0.25000000 1.0
Fe Fe2 1 0.49304250 0.46445450 0.75000000 1.0
Fe Fe3 1 0.99304250 0.03554550 0.25000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.62420350 0.91572350 0.25000000 1.0
O O9 1 0.87579650 0.41572350 0.25000000 1.0
O O10 1 0.12420350 0.58427650 0.75000000 1.0
O O11 1 0.37579650 0.08427650 0.75000000 1.0
O O12 1 0.67059950 0.67485550 0.56665550 1.0
O O13 1 0.67059950 0.67485550 0.93334450 1.0
O O14 1 0.82940050 0.17485550 0.56665550 1.0
O O15 1 0.82940050 0.17485550 0.93334450 1.0
O O16 1 0.17059950 0.82514450 0.43334450 1.0
O O17 1 0.17059950 0.82514450 0.06665550 1.0
O O18 1 0.32940050 0.32514450 0.06665550 1.0
O O19 1 0.32940050 0.32514450 0.43334450 1.0
|
[
[
2.6818680755487145,
2.5365007316669823,
1.9664128633782199
],
[
5.401316585571155,
0.19403953702194093,
5.901845124562133
],
[
0.03790766124800646,
5.2672485351136205,
1.9676068288402173
],
[
2.7577314837889975,
2.924721803176669,
5.900938145074214
],
[
5.438916068221643,
2.7308188021795394,
7.868469704997492
],
[
0.0005039952359611786,
2.7308624937074795,
3.9340496268551575
],
[
2.7199077097328104,
0.0004642224843610848,
0.000007462921828967975
],
[
2.7189031496874216,
5.460987692880974,
3.9339613951390913
],
[
4.763786770011856,
2.270359250662276,
5.9012027765461355
],
[
3.395285890519941,
5.001079746903952,
5.901182072614431
],
[
2.0438186923250465,
0.4604977816042111,
1.9670108753793005
],
[
0.6759433340400307,
3.1912128164048936,
1.9666203336976629
],
[
4.511419967436063,
0.9548728816847964,
3.409651488138167
],
[
4.511686492356161,
0.9544141206414278,
0.5244352792668704
],
[
3.6470021648838875,
3.68519469273402,
3.4097965542156365
],
[
3.647959485892761,
3.6856698381003667,
0.5246511046544325
],
[
1.7918195724990789,
1.776055149314593,
4.45802658616725
],
[
1.7917216647749867,
1.7760387649916154,
7.344423122455125
],
[
0.9278586724789911,
4.506398806127787,
7.344701946327663
],
[
0.9279674606906048,
4.50697771887299,
4.458360461326101
]
] |
[
[
5.439314999419859,
0,
-0.00007944263289398578
],
[
0.000018034204248633618,
5.46144099248335,
-0.0002859689607390304
],
[
0,
0,
7.8687
]
] |
[
26,
26,
26,
26,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.82363
| 0.973
| 0.035185
| 62
| 62
|
[
"Fe",
"O",
"Sn"
] |
mp-1523297
|
mp-1523297
|
KLaMgWO6
|
# generated using pymatgen
data_KLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65181196
_cell_length_b 5.65181196
_cell_length_c 5.65181196
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaMgWO6
_chemical_formula_sum 'K1 La1 Mg1 W1 O6'
_cell_volume 127.65802277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 -0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74286857 0.25713143 0.25713143 1
O O5 1 0.25713143 0.74286857 0.74286857 1
O O6 1 0.74286857 0.25713143 0.74286857 1
O O7 1 0.25713143 0.74286857 0.25713143 1
O O8 1 0.74286857 0.74286857 0.25713143 1
O O9 1 0.25713143 0.25713143 0.74286857 1
|
# generated using pymatgen
data_KLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99286913
_cell_length_b 7.99286913
_cell_length_c 7.99286913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaMgWO6
_chemical_formula_sum 'K4 La4 Mg4 W4 O24'
_cell_volume 510.63209218
_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 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
La La4 1 0.75000000 0.75000000 0.25000000 1.0
La La5 1 0.75000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.25000000 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
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25713143 1.0
O O17 1 0.00000000 0.00000000 0.74286857 1.0
O O18 1 0.00000000 0.75713143 0.50000000 1.0
O O19 1 0.00000000 0.24286857 0.50000000 1.0
O O20 1 0.74286857 0.00000000 0.00000000 1.0
O O21 1 0.75713143 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75713143 1.0
O O23 1 0.00000000 0.50000000 0.24286857 1.0
O O24 1 0.00000000 0.25713143 0.00000000 1.0
O O25 1 0.00000000 0.74286857 0.00000000 1.0
O O26 1 0.74286857 0.50000000 0.50000000 1.0
O O27 1 0.75713143 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75713143 1.0
O O29 1 0.50000000 0.00000000 0.24286857 1.0
O O30 1 0.50000000 0.75713143 0.00000000 1.0
O O31 1 0.50000000 0.24286857 0.00000000 1.0
O O32 1 0.24286857 0.00000000 0.50000000 1.0
O O33 1 0.25713143 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25713143 1.0
O O35 1 0.50000000 0.50000000 0.74286857 1.0
O O36 1 0.50000000 0.25713143 0.50000000 1.0
O O37 1 0.50000000 0.74286857 0.50000000 1.0
O O38 1 0.24286857 0.50000000 0.00000000 1.0
O O39 1 0.25713143 0.50000000 0.50000000 1.0
|
[
[
4.894612734772719,
3.4610138560398234,
8.477717939999998
],
[
1.6315375782575727,
1.1536712853466071,
2.82590598
],
[
0,
0,
0
],
[
3.2630751565151455,
2.307342570693216,
5.65181196
],
[
2.4705767594497856,
3.428104551981986,
4.2791644713659025
],
[
4.055573553580506,
1.1865805894044457,
7.024459448634097
],
[
4.055573553580505,
1.1865805894044463,
4.279164471365903
],
[
2.470576759449786,
3.428104551981985,
7.024459448634097
],
[
4.848071950645864,
3.428104551981986,
5.65181196
],
[
1.678078362384426,
1.1865805894044457,
5.65181196
]
] |
[
[
4.8946127347727195,
0,
2.8259059799999995
],
[
1.6315375782575723,
4.61468514138643,
2.8259059799999995
],
[
0,
0,
5.65181196
]
] |
[
19,
57,
12,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.825895
| 2.7815
| 0.062994
| 216
| 216
|
[
"K",
"La",
"Mg",
"O",
"W"
] |
mp-755420
|
mp-755420
|
SrSm2O4
|
# generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02552848
_cell_length_b 6.02552848
_cell_length_c 11.39719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.52452316
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSm2O4
_chemical_formula_sum 'Sr2 Sm4 O8'
_cell_volume 228.24266669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88811200 0.11188800 0.25000000 1
Sr Sr1 1 0.11188800 0.88811200 0.75000000 1
Sm Sm2 1 0.63269000 0.36731000 0.42630800 1
Sm Sm3 1 0.63269000 0.36731000 0.07369200 1
Sm Sm4 1 0.36731000 0.63269000 0.57369200 1
Sm Sm5 1 0.36731000 0.63269000 0.92630800 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.53841800 0.46158200 0.25000000 1
O O9 1 0.73591100 0.26408900 0.61054500 1
O O10 1 0.73591100 0.26408900 0.88945500 1
O O11 1 0.46158200 0.53841800 0.75000000 1
O O12 1 0.26408900 0.73591100 0.38945500 1
O O13 1 0.26408900 0.73591100 0.11054500 1
|
# generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47060000
_cell_length_b 11.54049000
_cell_length_c 11.39719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSm2O4
_chemical_formula_sum 'Sr4 Sm8 O16'
_cell_volume 456.48533353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.11188800 0.75000000 1.0
Sr Sr1 1 0.50000000 0.38811200 0.25000000 1.0
Sr Sr2 1 0.50000000 0.61188800 0.75000000 1.0
Sr Sr3 1 0.00000000 0.88811200 0.25000000 1.0
Sm Sm4 1 0.00000000 0.36731000 0.92630800 1.0
Sm Sm5 1 0.00000000 0.36731000 0.57369200 1.0
Sm Sm6 1 0.50000000 0.13269000 0.07369200 1.0
Sm Sm7 1 0.50000000 0.13269000 0.42630800 1.0
Sm Sm8 1 0.50000000 0.86731000 0.92630800 1.0
Sm Sm9 1 0.50000000 0.86731000 0.57369200 1.0
Sm Sm10 1 0.00000000 0.63269000 0.07369200 1.0
Sm Sm11 1 0.00000000 0.63269000 0.42630800 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.46158200 0.75000000 1.0
O O15 1 0.00000000 0.26408900 0.11054500 1.0
O O16 1 0.00000000 0.26408900 0.38945500 1.0
O O17 1 0.50000000 0.03841800 0.25000000 1.0
O O18 1 0.50000000 0.23591100 0.88945500 1.0
O O19 1 0.50000000 0.23591100 0.61054500 1.0
O O20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.96158200 0.75000000 1.0
O O23 1 0.50000000 0.76408900 0.11054500 1.0
O O24 1 0.50000000 0.76408900 0.38945500 1.0
O O25 1 0.00000000 0.53841800 0.25000000 1.0
O O26 1 0.00000000 0.73591100 0.88945500 1.0
O O27 1 0.00000000 0.73591100 0.61054500 1.0
|
[
[
2.195191647782887e-16,
1.291242345359189,
8.547896999999999
],
[
1.735300000268185,
4.479002655709686,
2.849299000000002
],
[
-4.574832388606954e-16,
4.238937382685217,
6.538480167632
],
[
-4.574832388606954e-16,
4.238937382685217,
10.557313832368001
],
[
1.7353000002681858,
1.5313076183836574,
4.858715832368
],
[
1.7353000002681858,
1.5313076183836574,
0.8398821676320017
],
[
0,
0,
0
],
[
0,
0,
5.698598
],
[
-9.840495877967418e-16,
5.326882456166747,
8.547897
],
[
-4.445744736001135e-16,
3.0477164641745564,
4.43869496818
],
[
-4.445744736001135e-16,
3.0477164641745564,
1.2599030318200017
],
[
1.7353000002681864,
0.4433625449021279,
2.8492990000000016
],
[
1.7353000002681855,
2.7225285368943184,
6.958501031820001
],
[
1.7353000002681855,
2.7225285368943184,
10.13729296818
]
] |
[
[
3.4706000005363724,
0,
9.831409650607958e-16
],
[
-1.7353000002681878,
5.770245001068875,
3.6895720831016083e-16
],
[
0,
0,
11.397196
]
] |
[
38,
38,
62,
62,
62,
62,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.587157
| 3.0504
| 0.050549
| 63
| 63
|
[
"O",
"Sm",
"Sr"
] |
mp-865871
|
mp-865871
|
Li2ZnAu
|
# generated using pymatgen
data_Li2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38096633
_cell_length_b 4.38096633
_cell_length_c 4.38096633
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZnAu
_chemical_formula_sum 'Li2 Zn1 Au1'
_cell_volume 59.45587137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19562200
_cell_length_b 6.19562200
_cell_length_c 6.19562200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZnAu
_chemical_formula_sum 'Li8 Zn4 Au4'
_cell_volume 237.82348548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.7940281349042793,
2.6827830222033655,
6.571449494999999
],
[
1.264676044968093,
0.8942610074011212,
2.190483164999999
],
[
0,
0,
0
],
[
2.5293520899361863,
1.7885220148022443,
4.38096633
]
] |
[
[
3.79402813490428,
0,
2.1904831649999994
],
[
1.2646760449680923,
3.5770440296044868,
2.190483165
],
[
0,
0,
4.380966329999999
]
] |
[
3,
3,
30,
79
] |
[
1,
1,
1
] | -0.394887
| 0
| 0
| 225
| 225
|
[
"Li",
"Zn",
"Au"
] |
mp-776618
|
mp-776618
|
Li4VCr3O8
|
# generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14628697
_cell_length_b 5.96595440
_cell_length_c 5.92948039
_cell_angle_alpha 119.79130420
_cell_angle_beta 90.00134011
_cell_angle_gamma 73.07072744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li4 V1 Cr3 O8'
_cell_volume 148.83208086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99329700 0.00312700 0.00152400 1
Li Li1 1 0.00673700 0.99683100 0.49847800 1
Li Li2 1 0.50000400 0.00001500 0.25000400 1
Li Li3 1 0.49999500 0.99999300 0.75000800 1
V V4 1 0.50008100 0.49996900 0.75002400 1
Cr Cr5 1 0.50014500 0.50009900 0.24991900 1
Cr Cr6 1 0.99987400 0.49999200 0.50121800 1
Cr Cr7 1 0.99988100 0.49999800 0.99885700 1
O O8 1 0.23867200 0.26971200 0.63487400 1
O O9 1 0.76130500 0.73026700 0.86515600 1
O O10 1 0.24256700 0.27672700 0.13839400 1
O O11 1 0.75747700 0.72324500 0.36160300 1
O O12 1 0.74395000 0.27326200 0.38497300 1
O O13 1 0.25603300 0.72674400 0.11498800 1
O O14 1 0.25595500 0.72683200 0.61165800 1
O O15 1 0.74402500 0.27318500 0.88832000 1
|
# generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35499818
_cell_length_b 5.92948039
_cell_length_c 5.14628697
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.60426013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li8 V2 Cr6 O16'
_cell_volume 297.66416462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74842100 0.50000000 0.49321600 1.0
Li Li1 1 0.25157900 0.50000000 0.50678400 1.0
Li Li2 1 0.75000000 0.75000000 0.00000000 1.0
Li Li3 1 0.25000000 0.75000000 0.00000000 1.0
Li Li4 1 0.24842100 0.00000000 0.49321600 1.0
Li Li5 1 0.75157900 0.00000000 0.50678400 1.0
Li Li6 1 0.25000000 0.25000000 0.00000000 1.0
Li Li7 1 0.75000000 0.25000000 0.00000000 1.0
V V8 1 0.50000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr11 1 0.50000000 0.75118250 0.50000000 1.0
Cr Cr12 1 0.50000000 0.24881750 0.50000000 1.0
Cr Cr13 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr14 1 0.00000000 0.25118250 0.50000000 1.0
Cr Cr15 1 0.00000000 0.74881750 0.50000000 1.0
O O16 1 0.61512850 0.00000000 0.73859100 1.0
O O17 1 0.38487150 0.00000000 0.26140900 1.0
O O18 1 0.61162100 0.50000000 0.74248600 1.0
O O19 1 0.38837900 0.50000000 0.25751400 1.0
O O20 1 0.61335350 0.74830250 0.24386900 1.0
O O21 1 0.38664650 0.25169750 0.75613100 1.0
O O22 1 0.38664650 0.74830250 0.75613100 1.0
O O23 1 0.61335350 0.25169750 0.24386900 1.0
O O24 1 0.11512850 0.50000000 0.73859100 1.0
O O25 1 0.88487150 0.50000000 0.26140900 1.0
O O26 1 0.11162100 0.00000000 0.74248600 1.0
O O27 1 0.88837900 0.00000000 0.25751400 1.0
O O28 1 0.11335350 0.24830250 0.24386900 1.0
O O29 1 0.88664650 0.75169750 0.75613100 1.0
O O30 1 0.88664650 0.24830250 0.75613100 1.0
O O31 1 0.11335350 0.75169750 0.24386900 1.0
|
[
[
3.995070414091584,
5.059416088452481,
4.448689835939896
],
[
-0.41648027493231377,
2.5412813883487084,
7.4346360768548205
],
[
1.7892337567423302,
3.8003335369853724,
2.958872211525101
],
[
2.2374768181972344,
1.2667440647390744,
7.45166188775486
],
[
2.2379145646968888,
1.266662990524556,
4.4686232440948315
],
[
1.789851729894464,
3.80076424375,
5.942812258980064
],
[
4.475460211024927,
2.5273974291124723,
5.95071302743855
],
[
4.9216616625354455,
0.005791739199641465,
4.484706656024423
],
[
0.8476871181577544,
1.8501439781349773,
3.0424191813958887
],
[
3.6272150676426733,
0.683273211405468,
5.894847707021936
],
[
0.4217353970084589,
4.36587685463365,
4.552745437179425
],
[
3.1568994920360516,
3.234845957859577,
7.330693714583097
],
[
3.1112551716105066,
3.116426933278981,
4.556996333887996
],
[
0.4670471213906812,
4.484478296196911,
7.326660305217096
],
[
0.9119613207803386,
1.967782663400836,
5.863870455003125
],
[
3.5629090133234125,
0.5658980173367938,
3.0737808281921364
]
] |
[
[
4.923272308671854,
0,
1.4985524189219053
],
[
-0.8965675692708117,
5.067138407385336,
2.946016403472115
],
[
0,
0,
5.965954400000001
]
] |
[
3,
3,
3,
3,
23,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.425752
| 1.8945
| 0.004159
| 12
| 12
|
[
"Cr",
"Li",
"O",
"V"
] |
mp-1207805
|
mp-1207805
|
VSi3Mo4
|
# generated using pymatgen
data_VSi3Mo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25022563
_cell_length_b 7.25022563
_cell_length_c 7.25022563
_cell_angle_alpha 96.39810886
_cell_angle_beta 96.39810886
_cell_angle_gamma 140.99834087
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSi3Mo4
_chemical_formula_sum 'V2 Si6 Mo8'
_cell_volume 226.09253633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
V V1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.25000000 0.25000000 0.00000000 1
Si Si3 1 0.75000000 0.75000000 0.00000000 1
Si Si4 1 0.16267100 0.66267100 0.82534100 1
Si Si5 1 0.83732900 0.33732900 0.17465900 1
Si Si6 1 0.33732900 0.16267100 0.50000000 1
Si Si7 1 0.66267100 0.83732900 0.50000000 1
Mo Mo8 1 0.07867200 0.22633300 0.30500400 1
Mo Mo9 1 0.92132800 0.77366700 0.69499600 1
Mo Mo10 1 0.77366700 0.07867200 0.85233900 1
Mo Mo11 1 0.42132800 0.72633300 0.14766100 1
Mo Mo12 1 0.22633300 0.92132800 0.14766100 1
Mo Mo13 1 0.57867200 0.27366700 0.85233900 1
Mo Mo14 1 0.72633300 0.57867200 0.30500400 1
Mo Mo15 1 0.27366700 0.42132800 0.69499600 1
|
# generated using pymatgen
data_VSi3Mo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66519999
_cell_length_b 9.66519999
_cell_length_c 4.84054800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSi3Mo4
_chemical_formula_sum 'V4 Si12 Mo16'
_cell_volume 452.18507170
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.00000000 0.75000000 1.0
V V1 1 0.50000000 0.00000000 0.25000000 1.0
V V2 1 0.00000000 0.50000000 0.25000000 1.0
V V3 1 0.00000000 0.50000000 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.75000000 1.0
Si Si5 1 0.00000000 0.00000000 0.25000000 1.0
Si Si6 1 0.66267050 0.16267050 0.00000000 1.0
Si Si7 1 0.33732950 0.83732950 0.00000000 1.0
Si Si8 1 0.66267050 0.83732950 0.50000000 1.0
Si Si9 1 0.33732950 0.16267050 0.50000000 1.0
Si Si10 1 0.50000000 0.50000000 0.25000000 1.0
Si Si11 1 0.50000000 0.50000000 0.75000000 1.0
Si Si12 1 0.16267050 0.66267050 0.50000000 1.0
Si Si13 1 0.83732950 0.33732950 0.50000000 1.0
Si Si14 1 0.16267050 0.33732950 0.00000000 1.0
Si Si15 1 0.83732950 0.66267050 0.00000000 1.0
Mo Mo16 1 0.22633250 0.07867150 0.00000000 1.0
Mo Mo17 1 0.77366750 0.92132850 0.00000000 1.0
Mo Mo18 1 0.57867150 0.27366750 0.50000000 1.0
Mo Mo19 1 0.22633250 0.92132850 0.50000000 1.0
Mo Mo20 1 0.42132850 0.72633250 0.50000000 1.0
Mo Mo21 1 0.77366750 0.07867150 0.50000000 1.0
Mo Mo22 1 0.57867150 0.72633250 0.00000000 1.0
Mo Mo23 1 0.42132850 0.27366750 0.00000000 1.0
Mo Mo24 1 0.72633250 0.57867150 0.50000000 1.0
Mo Mo25 1 0.27366750 0.42132850 0.50000000 1.0
Mo Mo26 1 0.07867150 0.77366750 0.00000000 1.0
Mo Mo27 1 0.72633250 0.42132850 0.00000000 1.0
Mo Mo28 1 0.92132850 0.22633250 0.00000000 1.0
Mo Mo29 1 0.27366750 0.57867150 0.00000000 1.0
Mo Mo30 1 0.07867150 0.22633250 0.50000000 1.0
Mo Mo31 1 0.92132850 0.77366750 0.50000000 1.0
|
[
[
2.2814389921437286,
3.4171642281910906,
4.433049908768205
],
[
4.562877985185408,
3.4171642281910906,
5.240987002854405
],
[
1.1407194965208398,
6.426132551575177e-17,
7.6541941770431015
],
[
3.4221584895625194,
2.974376686851978e-16,
8.462131271129302
],
[
5.703599762560961,
5.640651482518925,
5.644956357627686
],
[
1.1407172147681763,
1.1936769738632553,
4.029080553994925
],
[
4.164406413538734,
3.41716422819109,
2.741071418960037
],
[
2.6799105637904024,
3.4171642281910906,
6.932965492662573
],
[
4.899759830126123,
2.0844975165103907,
7.914825858413948
],
[
1.9445571472030145,
4.7498309398717895,
1.7592110532086627
],
[
2.97728929158364,
5.825164682184331,
6.093232508647732
],
[
2.9772892928491728,
1.0091637741978494,
6.093232509095901
],
[
3.8670276857454975,
1.0091637741978494,
3.5808044029748785
],
[
3.8670276844799645,
5.825164682184331,
3.580804402526709
],
[
1.944561710781388,
2.0844975165103903,
1.759212669330882
],
[
4.899755266547749,
4.74983093987179,
7.914824242291728
]
] |
[
[
4.562877986083359,
0,
1.6158741881724008
],
[
2.2814389912457775,
6.834328456382181,
0.8079370934502088
],
[
0,
0,
7.250225630000001
]
] |
[
23,
23,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.4478
| 0
| 0
| 140
| 140
|
[
"Mo",
"Si",
"V"
] |
mp-1079758
|
mp-1079758
|
TbHO2
|
# generated using pymatgen
data_TbHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69371500
_cell_length_b 4.36646900
_cell_length_c 6.05222505
_cell_angle_alpha 70.74944829
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHO2
_chemical_formula_sum 'Tb2 H2 O4'
_cell_volume 92.15530040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.83431500 0.81153900 1
Tb Tb1 1 0.25000000 0.16568500 0.18846100 1
H H2 1 0.75000000 0.47746300 0.41747000 1
H H3 1 0.25000000 0.52253700 0.58253000 1
O O4 1 0.75000000 0.26604900 0.94951300 1
O O5 1 0.25000000 0.73395100 0.05048700 1
O O6 1 0.75000000 0.24734300 0.43630400 1
O O7 1 0.25000000 0.75265700 0.56369600 1
|
# generated using pymatgen
data_TbHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36646900
_cell_length_b 3.69371500
_cell_length_c 6.05222505
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25055171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHO2
_chemical_formula_sum 'Tb2 H2 O4'
_cell_volume 92.15530048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16568500 0.25000000 0.81153900 1.0
Tb Tb1 1 0.83431500 0.75000000 0.18846100 1.0
H H2 1 0.52253700 0.25000000 0.41747000 1.0
H H3 1 0.47746300 0.75000000 0.58253000 1.0
O O4 1 0.73395100 0.25000000 0.94951300 1.0
O O5 1 0.26604900 0.75000000 0.05048700 1.0
O O6 1 0.75265700 0.25000000 0.43630400 1.0
O O7 1 0.24734300 0.75000000 0.56369600 1.0
|
[
[
0.9234287499999996,
0.6830068507529232,
4.673092615982164
],
[
2.77028625,
3.4393147278626626,
-0.0604912426564904
],
[
0.9234287499999999,
2.154065550725053,
1.7743657544851277
],
[
2.77028625,
1.9682560278905334,
2.838235618840547
],
[
0.9234287499999998,
3.025582044946488,
4.6900531267818515
],
[
2.77028625,
1.096739533669098,
-0.07745175345617741
],
[
0.9234287499999998,
3.102694192396071,
1.557067160600532
],
[
2.77028625,
1.0196273862195144,
3.055534212725142
]
] |
[
[
3.693715,
0,
2.261748125856283e-16
],
[
-2.524193963153821e-16,
4.122321578615586,
-1.439623676674326
],
[
0,
0,
6.05222505
]
] |
[
65,
65,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.995361
| 4.3147
| 0
| 11
| 11
|
[
"H",
"O",
"Tb"
] |
mp-772421
|
mp-772421
|
KLi2FeO3
|
# generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49133000
_cell_length_b 5.49820848
_cell_length_c 6.15100213
_cell_angle_alpha 90.18742506
_cell_angle_beta 90.01086114
_cell_angle_gamma 106.57190139
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi2FeO3
_chemical_formula_sum 'K2 Li4 Fe2 O6'
_cell_volume 177.99883398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32796500 0.31309100 0.25367400 1
K K1 1 0.68453000 0.66641100 0.75059400 1
Li Li2 1 0.78164100 0.22112500 0.50249000 1
Li Li3 1 0.77042200 0.21133800 0.00362800 1
Li Li4 1 0.23930600 0.76095800 0.49863300 1
Li Li5 1 0.23425200 0.75487000 0.99868000 1
Fe Fe6 1 0.82285900 0.80307900 0.25028000 1
Fe Fe7 1 0.19352000 0.17212500 0.75135000 1
O O8 1 0.00852800 0.98809400 0.00102100 1
O O9 1 0.00743500 0.98723900 0.50093400 1
O O10 1 0.17328900 0.50577800 0.74541700 1
O O11 1 0.52616600 0.14850300 0.74945300 1
O O12 1 0.84607700 0.47010200 0.24946100 1
O O13 1 0.49031000 0.82683800 0.24693900 1
|
# generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80953456
_cell_length_b 6.56978722
_cell_length_c 6.15100213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11020545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi2FeO3
_chemical_formula_sum 'K4 Li8 Fe4 O12'
_cell_volume 355.99946205
_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 0.99137350 0.32171750 0.25367400 1.0
K K1 1 0.99137350 0.67828250 0.75367400 1.0
K K2 1 0.49137350 0.82171750 0.25367400 1.0
K K3 1 0.49137350 0.17828250 0.75367400 1.0
Li Li4 1 0.71855250 0.50257250 0.50249000 1.0
Li Li5 1 0.71855250 0.49742750 0.00249000 1.0
Li Li6 1 0.25963650 0.50132150 0.49863300 1.0
Li Li7 1 0.25963650 0.49867850 0.99863300 1.0
Li Li8 1 0.21855250 0.00257250 0.50249000 1.0
Li Li9 1 0.21855250 0.99742750 0.00249000 1.0
Li Li10 1 0.75963650 0.00132150 0.49863300 1.0
Li Li11 1 0.75963650 0.99867850 0.99863300 1.0
Fe Fe12 1 0.98892050 0.81415850 0.25028000 1.0
Fe Fe13 1 0.98892050 0.18584150 0.75028000 1.0
Fe Fe14 1 0.48892050 0.31415850 0.25028000 1.0
Fe Fe15 1 0.48892050 0.68584150 0.75028000 1.0
O O16 1 0.48859350 0.49950050 0.00102100 1.0
O O17 1 0.48859350 0.50049950 0.50102100 1.0
O O18 1 0.16505500 0.34072300 0.74541700 1.0
O O19 1 0.80997900 0.33852400 0.74945300 1.0
O O20 1 0.80997900 0.66147600 0.24945300 1.0
O O21 1 0.16505500 0.65927700 0.24541700 1.0
O O22 1 0.98859350 0.99950050 0.00102100 1.0
O O23 1 0.98859350 0.00049950 0.50102100 1.0
O O24 1 0.66505500 0.84072300 0.74541700 1.0
O O25 1 0.30997900 0.83852400 0.74945300 1.0
O O26 1 0.30997900 0.16147600 0.24945300 1.0
O O27 1 0.66505500 0.15927700 0.24541700 1.0
|
[
[
1.3099767595435385,
1.6499254756842605,
1.5543767825150698
],
[
2.713918700467078,
3.5118495459027046,
4.6042069143671
],
[
3.9454818215381704,
1.1652834824721314,
3.0860263396580256
],
[
3.8992225005481367,
1.1137079960144503,
0.017712818791894992
],
[
0.12077885153629414,
4.010092880746312,
3.0531572365171105
],
[
0.10257283186259539,
3.9780103670491256,
6.129062156049003
],
[
3.25920701366932,
4.23206192796037,
1.5241723820272532
],
[
0.7927568670725782,
0.907063513490178,
4.61825823038413
],
[
-1.5026924650604887,
5.207053102678658,
-0.011500188962895128
],
[
-1.5073536832535654,
5.202547427709686,
3.063482254317895
],
[
0.1584293268276677,
2.6653465198317225,
4.575784437584728
],
[
2.6564696588140633,
0.782580409259735,
4.606668367486836
],
[
3.908877057565757,
2.4773413032317193,
1.5250993408437377
],
[
1.3958120384273243,
4.357266994144905,
1.503540730765178
]
] |
[
[
5.4913299013372745,
0,
-0.0010409510799205665
],
[
-1.568193437526281,
5.269795285345987,
-0.017985621719002004
],
[
0,
0,
6.15100213
]
] |
[
19,
19,
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.833606
| 2.033
| 0.074421
| 9
| 9
|
[
"Fe",
"K",
"Li",
"O"
] |
mp-1214348
|
mp-1214348
|
BaLaAgTe3
|
# generated using pymatgen
data_BaLaAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96477140
_cell_length_b 7.96477140
_cell_length_c 11.88845300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.19403818
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaAgTe3
_chemical_formula_sum 'Ba2 La2 Ag2 Te6'
_cell_volume 419.60930424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24999500 0.75000500 0.25000000 1
Ba Ba1 1 0.75000500 0.24999500 0.75000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.53300100 0.46699900 0.25000000 1
Ag Ag5 1 0.46699900 0.53300100 0.75000000 1
Te Te6 1 0.64260000 0.35740000 0.05968200 1
Te Te7 1 0.35740000 0.64260000 0.94031800 1
Te Te8 1 0.35740000 0.64260000 0.55968200 1
Te Te9 1 0.64260000 0.35740000 0.44031800 1
Te Te10 1 0.92154700 0.07845300 0.25000000 1
Te Te11 1 0.07845300 0.92154700 0.75000000 1
|
# generated using pymatgen
data_BaLaAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63154600
_cell_length_b 15.24136200
_cell_length_c 11.88845300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaAgTe3
_chemical_formula_sum 'Ba4 La4 Ag4 Te12'
_cell_volume 839.21860803
_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 0.25000500 0.75000000 1.0
Ba Ba1 1 0.00000000 0.24999500 0.25000000 1.0
Ba Ba2 1 0.00000000 0.75000500 0.75000000 1.0
Ba Ba3 1 0.50000000 0.74999500 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.50000000 1.0
La La5 1 0.00000000 0.00000000 0.00000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.46699900 0.75000000 1.0
Ag Ag9 1 0.50000000 0.03300100 0.25000000 1.0
Ag Ag10 1 0.50000000 0.96699900 0.75000000 1.0
Ag Ag11 1 0.00000000 0.53300100 0.25000000 1.0
Te Te12 1 0.00000000 0.35740000 0.55968200 1.0
Te Te13 1 0.50000000 0.14260000 0.44031800 1.0
Te Te14 1 0.50000000 0.14260000 0.05968200 1.0
Te Te15 1 0.00000000 0.35740000 0.94031800 1.0
Te Te16 1 0.00000000 0.07845300 0.75000000 1.0
Te Te17 1 0.50000000 0.42154700 0.25000000 1.0
Te Te18 1 0.50000000 0.85740000 0.55968200 1.0
Te Te19 1 0.00000000 0.64260000 0.44031800 1.0
Te Te20 1 0.00000000 0.64260000 0.05968200 1.0
Te Te21 1 0.50000000 0.85740000 0.94031800 1.0
Te Te22 1 0.50000000 0.57845300 0.75000000 1.0
Te Te23 1 0.00000000 0.92154700 0.25000000 1.0
|
[
[
2.3157729994624936,
3.810416705676794,
8.91633975
],
[
-8.38736709915763e-16,
3.810264292056838,
2.9721132500000005
],
[
0,
0,
0
],
[
0,
0,
5.9442265
],
[
-4.495784177293269e-16,
7.117700810521217,
8.91633975
],
[
2.315772999462493,
0.5029801872124148,
2.972113250000001
],
[
-4.0079116944217775e-16,
5.447262777180001,
11.178926348054
],
[
2.315772999462493,
2.1734182205536317,
0.7095266519460012
],
[
2.315772999462493,
2.1734182205536317,
5.234699848054001
],
[
-4.0079116944217775e-16,
5.447262777180001,
6.653753151946001
],
[
-5.813952617953233e-16,
1.195730572630393,
8.91633975
],
[
2.315772999462494,
6.424950425103238,
2.972113250000002
]
] |
[
[
4.631545998924986,
0,
1.312010200657769e-15
],
[
-2.3157729994624936,
7.620680997733632,
4.877015900475192e-16
],
[
0,
0,
11.888453
]
] |
[
56,
56,
57,
57,
47,
47,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.547087
| 1.2931
| 0
| 63
| 63
|
[
"Ag",
"Ba",
"La",
"Te"
] |
mp-1225472
|
mp-1225472
|
GaHg3AsSCl4
|
# generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51933506
_cell_length_b 7.53321035
_cell_length_c 12.64348945
_cell_angle_alpha 90.04975713
_cell_angle_beta 90.10626604
_cell_angle_gamma 120.01181800
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg3AsSCl4
_chemical_formula_sum 'Ga2 Hg6 As2 S2 Cl8'
_cell_volume 620.15993061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00032600 0.00025600 0.25985000 1
Ga Ga1 1 0.99934800 0.99939100 0.76460500 1
Hg Hg2 1 0.50187400 0.00364600 0.47103900 1
Hg Hg3 1 0.50186600 0.49859200 0.47093900 1
Hg Hg4 1 0.99686200 0.49861800 0.47085900 1
Hg Hg5 1 0.49803000 0.99606800 0.96067900 1
Hg Hg6 1 0.49805100 0.50181100 0.96068200 1
Hg Hg7 1 0.00370600 0.50180000 0.96080900 1
As As8 1 0.66730800 0.33402300 0.57601700 1
As As9 1 0.33391300 0.66719500 0.06629100 1
S S10 1 0.33341500 0.66683900 0.38170200 1
S S11 1 0.66614500 0.33265400 0.87182700 1
Cl Cl12 1 0.32202400 0.16088200 0.20882900 1
Cl Cl13 1 0.83886500 0.67800600 0.20799000 1
Cl Cl14 1 0.83870900 0.16074000 0.20841600 1
Cl Cl15 1 0.67748100 0.83869700 0.71234300 1
Cl Cl16 1 0.16063200 0.32136700 0.71242400 1
Cl Cl17 1 0.16091000 0.83900000 0.71241400 1
Cl Cl18 1 0.00034800 0.00029800 0.43661800 1
Cl Cl19 1 0.00018700 0.00011600 0.94026800 1
|
# generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52627270
_cell_length_b 7.52627270
_cell_length_c 12.64348945
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg3AsSCl4
_chemical_formula_sum 'Ga2 Hg6 As2 S2 Cl8'
_cell_volume 620.23673240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.25985000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.76460500 1.0
Hg Hg2 1 0.50169500 0.00339000 0.47103900 1.0
Hg Hg3 1 0.50169500 0.49830500 0.47103900 1.0
Hg Hg4 1 0.99661000 0.49830500 0.47103900 1.0
Hg Hg5 1 0.49790600 0.99581200 0.96067900 1.0
Hg Hg6 1 0.49790600 0.50209400 0.96067900 1.0
Hg Hg7 1 0.00418800 0.50209400 0.96067900 1.0
As As8 1 0.66666667 0.33333333 0.57601700 1.0
As As9 1 0.33333333 0.66666667 0.06629100 1.0
S S10 1 0.33333333 0.66666667 0.38170200 1.0
S S11 1 0.66666667 0.33333333 0.87182700 1.0
Cl Cl12 1 0.32169800 0.16084900 0.20882900 1.0
Cl Cl13 1 0.83915100 0.67830200 0.20882900 1.0
Cl Cl14 1 0.83915100 0.16084900 0.20882900 1.0
Cl Cl15 1 0.67715500 0.83857750 0.71234300 1.0
Cl Cl16 1 0.16142250 0.32284500 0.71234300 1.0
Cl Cl17 1 0.16142250 0.83857750 0.71234300 1.0
Cl Cl18 1 0.00000000 0.00000000 0.43661800 1.0
Cl Cl19 1 0.00000000 0.00000000 0.94026800 1.0
|
[
[
0.001486698857586478,
0.0016699290758508392,
3.285404512411484
],
[
11.268066990793082,
6.519187847826744,
9.632854205451542
],
[
3.7600142569766137,
0.023783443009969377,
5.948553617549019
],
[
1.8950127400940844,
3.252395616353991,
5.944051427113611
],
[
5.6169491485591,
3.252565218525757,
5.9361365415229335
],
[
7.511016422816262,
6.4975113856429445,
12.118926898282865
],
[
9.373519559998169,
3.2733936698507247,
12.122197981482316
],
[
5.656421710697568,
3.2733219150857473,
12.13069793407155
],
[
3.7591153808832014,
2.1788856238395504,
7.271373365840253
],
[
7.516151220235407,
4.3522200381339875,
0.8151819371086504
],
[
7.513747994907833,
4.349897793012882,
4.803086862116603
],
[
3.7555287593016047,
2.16995541718002,
11.011469155337897
],
[
1.8152037422877527,
1.049459099925917,
2.634783801904894
],
[
3.7529903230774786,
4.422741925786423,
2.6135849843017236
],
[
5.700859747221589,
1.0485328111416559,
2.622357257625431
],
[
9.453335403839825,
5.470955102065905,
8.977620196833577
],
[
7.516264870161013,
2.0963285051521745,
8.989236708660801
],
[
5.567929958561707,
5.472931619683024,
8.985720024604735
],
[
0.0014938692313111518,
0.0019439018148576178,
5.520368273930715
],
[
0.0009690287921523807,
0.0007566866124949116,
11.888265171386415
]
] |
[
[
7.519322127185566,
0,
-0.013946044698989446
],
[
3.751352768294876,
6.523160452542342,
-0.020488077685952188
],
[
0,
0,
12.64348945
]
] |
[
31,
31,
80,
80,
80,
80,
80,
80,
33,
33,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.965404
| 2.9482
| 0
| 156
| 156
|
[
"As",
"Cl",
"Ga",
"Hg",
"S"
] |
mp-21845
|
mp-21845
|
FePd3
|
# generated using pymatgen
data_FePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89508800
_cell_length_b 3.89508800
_cell_length_c 3.89508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePd3
_chemical_formula_sum 'Fe1 Pd3'
_cell_volume 59.09514762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_FePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89508800
_cell_length_b 3.89508800
_cell_length_c 3.89508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePd3
_chemical_formula_sum 'Fe1 Pd3'
_cell_volume 59.09514762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1925267628993165e-16,
1.947544,
1.9475440000000002
],
[
1.9475439999999997,
1.947544,
2.385053525798633e-16
],
[
1.947544,
0,
1.9475440000000002
]
] |
[
[
3.895088,
0,
2.385053525798633e-16
],
[
-2.385053525798633e-16,
3.895088,
2.385053525798633e-16
],
[
0,
0,
3.895088
]
] |
[
26,
46,
46,
46
] |
[
1,
1,
1
] | -0.108255
| 0
| 0
| 221
| 221
|
[
"Fe",
"Pd"
] |
mp-1077521
|
mp-1077521
|
GdCo2B2C
|
# generated using pymatgen
data_GdCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71160867
_cell_length_b 5.71160867
_cell_length_c 5.71160867
_cell_angle_alpha 143.62073507
_cell_angle_beta 143.62073507
_cell_angle_gamma 52.39480484
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo2B2C
_chemical_formula_sum 'Gd1 Co2 B2 C1'
_cell_volume 65.16665528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.64692600 0.64692600 0.00000000 1
B B4 1 0.35307400 0.35307400 0.00000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GdCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56590600
_cell_length_b 3.56590600
_cell_length_c 10.24980601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo2B2C
_chemical_formula_sum 'Gd2 Co4 B4 C2'
_cell_volume 130.33331084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.75000000 1.0
Co Co4 1 0.50000000 0.00000000 0.25000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
B B6 1 0.50000000 0.50000000 0.85307400 1.0
B B7 1 0.00000000 0.00000000 0.64692600 1.0
B B8 1 0.00000000 0.00000000 0.35307400 1.0
B B9 1 0.50000000 0.50000000 0.14692600 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.5726081746967733,
2.5259322769465147,
1.74266035477969
],
[
2.4493444031367844,
0.841977425648838,
1.7426603552423239
],
[
1.954979693367552,
2.178788352261201,
0.23812406610012146
],
[
1.0669728844660056,
1.1891213503341513,
3.247196643921893
],
[
1.510976288916779,
1.683954851297676,
-1.1131439799889933
]
] |
[
[
3.3877125173567904,
0,
-1.1131439795263594
],
[
-0.3657599395232325,
3.367909702595354,
-1.1131439804516277
],
[
0,
0,
5.71160867
]
] |
[
64,
27,
27,
5,
5,
6
] |
[
1,
1,
1
] | -0.427087
| 0
| 0.025559
| 139
| 139
|
[
"B",
"C",
"Co",
"Gd"
] |
mp-1220778
|
mp-1220778
|
Nd4MnSn8
|
# generated using pymatgen
data_Nd4MnSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49378400
_cell_length_b 4.57014800
_cell_length_c 17.31759600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4MnSn8
_chemical_formula_sum 'Nd4 Mn1 Sn8'
_cell_volume 355.65593630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.00000000 0.09529400 1
Nd Nd1 1 0.25000000 0.50000000 0.60501900 1
Nd Nd2 1 0.75000000 0.50000000 0.39813900 1
Nd Nd3 1 0.75000000 0.00000000 0.89959900 1
Mn Mn4 1 0.25000000 0.00000000 0.31363500 1
Sn Sn5 1 0.25000000 0.00000000 0.46262500 1
Sn Sn6 1 0.25000000 0.50000000 0.93737000 1
Sn Sn7 1 0.75000000 0.50000000 0.05674500 1
Sn Sn8 1 0.75000000 0.00000000 0.57696000 1
Sn Sn9 1 0.25000000 0.50000000 0.23487000 1
Sn Sn10 1 0.25000000 0.00000000 0.74895300 1
Sn Sn11 1 0.75000000 0.00000000 0.23258400 1
Sn Sn12 1 0.75000000 0.50000000 0.75420700 1
|
# generated using pymatgen
data_Nd4MnSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49378400
_cell_length_b 4.57014800
_cell_length_c 17.31759600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4MnSn8
_chemical_formula_sum 'Nd4 Mn1 Sn8'
_cell_volume 355.65593630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.09529400 1.0
Nd Nd1 1 0.00000000 0.50000000 0.60501900 1.0
Nd Nd2 1 0.50000000 0.50000000 0.39813900 1.0
Nd Nd3 1 0.50000000 0.00000000 0.89959900 1.0
Mn Mn4 1 0.00000000 0.00000000 0.31363500 1.0
Sn Sn5 1 0.00000000 0.00000000 0.46262500 1.0
Sn Sn6 1 0.00000000 0.50000000 0.93737000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.05674500 1.0
Sn Sn8 1 0.50000000 0.00000000 0.57696000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.23487000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.74895300 1.0
Sn Sn11 1 0.50000000 0.00000000 0.23258400 1.0
Sn Sn12 1 0.50000000 0.50000000 0.75420700 1.0
|
[
[
1.123446,
0,
1.6502629932240003
],
[
1.1234459999999997,
2.285074,
10.477474614324
],
[
3.370338,
2.285074,
6.894810353844002
],
[
3.370338,
0,
15.578892044004002
],
[
1.123446,
0,
5.43140422146
],
[
1.123446,
0,
8.011552849500001
],
[
1.1234459999999997,
2.285074,
16.232994962520003
],
[
3.370338,
2.285074,
0.9826869850200004
],
[
3.370338,
0,
9.991560188160001
],
[
1.1234459999999997,
2.285074,
4.06738377252
],
[
1.123446,
0,
12.970065476988001
],
[
3.370338,
0,
4.027795748064001
],
[
3.370338,
2.285074,
13.061052126372001
]
] |
[
[
4.493784,
0,
2.7516490958297945e-16
],
[
-2.798408559914839e-16,
4.570148,
2.798408559914839e-16
],
[
0,
0,
17.317596
]
] |
[
60,
60,
60,
60,
25,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.549236
| 0
| 0.039764
| 25
| 25
|
[
"Mn",
"Nd",
"Sn"
] |
mp-1018797
|
mp-1018797
|
MgAgSb
|
# generated using pymatgen
data_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45721100
_cell_length_b 4.45721100
_cell_length_c 6.87363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgSb
_chemical_formula_sum 'Mg2 Ag2 Sb2'
_cell_volume 136.55663010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.70031200 1
Mg Mg1 1 0.50000000 0.00000000 0.29968800 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.28016400 1
Sb Sb5 1 0.50000000 0.00000000 0.71983600 1
|
# generated using pymatgen
data_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45721100
_cell_length_b 4.45721100
_cell_length_c 6.87363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgSb
_chemical_formula_sum 'Mg2 Ag2 Sb2'
_cell_volume 136.55663010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.70031200 1.0
Mg Mg1 1 0.50000000 0.00000000 0.29968800 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.28016400 1.0
Sb Sb5 1 0.50000000 0.00000000 0.71983600 1.0
|
[
[
-1.3646272960685934e-16,
2.2286055,
4.8136883738080005
],
[
2.2286055,
0,
2.0599456261920004
],
[
0,
0,
0
],
[
2.2286055,
2.2286055,
2.729254592137187e-16
],
[
-1.3646272960685934e-16,
2.2286055,
1.9257447959760003
],
[
2.2286055,
0,
4.947889204024
]
] |
[
[
4.457211,
0,
2.729254592137187e-16
],
[
-2.729254592137187e-16,
4.457211,
2.729254592137187e-16
],
[
0,
0,
6.873634
]
] |
[
12,
12,
47,
47,
51,
51
] |
[
1,
1,
1
] | -0.271522
| 0
| 0.020508
| 129
| 129
|
[
"Ag",
"Mg",
"Sb"
] |
mp-4820
|
mp-4820
|
ZrSiO4
|
# generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62319397
_cell_length_b 5.62319397
_cell_length_c 5.62319397
_cell_angle_alpha 106.76857500
_cell_angle_beta 106.76857500
_cell_angle_gamma 115.02328906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiO4
_chemical_formula_sum 'Zr2 Si2 O8'
_cell_volume 135.90265916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Zr Zr1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.82007500 0.63689000 0.81681500 1
O O5 1 0.25326000 0.57007500 0.68318500 1
O O6 1 0.88689000 0.57007500 0.31681500 1
O O7 1 0.82007500 0.00326000 0.18318500 1
O O8 1 0.99674000 0.17992500 0.81681500 1
O O9 1 0.42992500 0.11311000 0.68318500 1
O O10 1 0.42992500 0.74674000 0.31681500 1
O O11 1 0.36311000 0.17992500 0.18318500 1
|
# generated using pymatgen
data_ZrSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70785200
_cell_length_b 6.70785200
_cell_length_c 6.04075200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiO4
_chemical_formula_sum 'Zr4 Si4 O16'
_cell_volume 271.80531853
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.00000000 0.75000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00000000 0.50000000 0.25000000 1.0
Zr Zr3 1 0.00000000 0.00000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.25000000 1.0
Si Si5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.75000000 1.0
Si Si7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.81681500 0.50000000 0.92992500 1.0
O O9 1 0.00000000 0.18318500 0.17992500 1.0
O O10 1 0.50000000 0.31681500 0.67992500 1.0
O O11 1 0.18318500 0.50000000 0.92992500 1.0
O O12 1 0.50000000 0.81681500 0.07007500 1.0
O O13 1 0.68318500 0.50000000 0.32007500 1.0
O O14 1 0.81681500 0.00000000 0.82007500 1.0
O O15 1 0.50000000 0.18318500 0.07007500 1.0
O O16 1 0.31681500 0.00000000 0.42992500 1.0
O O17 1 0.50000000 0.68318500 0.67992500 1.0
O O18 1 0.00000000 0.81681500 0.17992500 1.0
O O19 1 0.68318500 0.00000000 0.42992500 1.0
O O20 1 0.00000000 0.31681500 0.57007500 1.0
O O21 1 0.18318500 0.00000000 0.82007500 1.0
O O22 1 0.31681500 0.50000000 0.32007500 1.0
O O23 1 0.00000000 0.68318500 0.57007500 1.0
|
[
[
1.2055383409024396,
2.2444145786326106,
-1.6223290951212377
],
[
-0.8837344058011328,
3.3666218679489157,
1.1892678899698448
],
[
0,
0,
0
],
[
3.2948110876060115,
1.1222072893163055,
1.1892678897876794
],
[
-1.9945838652993872,
4.474195574212536,
2.6841713180435134
],
[
2.742340662391754,
1.9298598754372505,
-0.12742566716299444
],
[
-0.6691763775418275,
1.9298598754372502,
2.9607002922830015
],
[
-0.11079734325783133,
1.629938755294574,
0.14910330725865886
],
[
-2.420536727290446,
3.681176571144276,
-0.3056355379883985
],
[
2.316387800400695,
1.1368408723689898,
2.5059614468050926
],
[
0.432601278359139,
3.981097691286952,
-0.582164512410052
],
[
0.9909803126431348,
3.681176571144276,
2.229432472565606
]
] |
[
[
5.3840838343095845,
0,
-1.6223290953034029
],
[
-2.9730071525047053,
4.488829157265221,
-1.6223290949390727
],
[
0,
0,
5.62319397
]
] |
[
40,
40,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.55876
| 4.4579
| 0
| 141
| 141
|
[
"Zr",
"Si",
"O"
] |
mp-1113298
|
mp-1113298
|
Rb2CuMoCl6
|
# generated using pymatgen
data_Rb2CuMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12691228
_cell_length_b 7.12691228
_cell_length_c 7.12691228
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuMoCl6
_chemical_formula_sum 'Rb2 Cu1 Mo1 Cl6'
_cell_volume 255.97010221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75334400 0.24665600 0.24665600 1
Cl Cl5 1 0.24665600 0.24665600 0.75334400 1
Cl Cl6 1 0.24665600 0.75334400 0.75334400 1
Cl Cl7 1 0.24665600 0.75334400 0.24665600 1
Cl Cl8 1 0.75334400 0.24665600 0.75334400 1
Cl Cl9 1 0.75334400 0.75334400 0.24665600 1
|
# generated using pymatgen
data_Rb2CuMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07897600
_cell_length_b 10.07897600
_cell_length_c 10.07897600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuMoCl6
_chemical_formula_sum 'Rb8 Cu4 Mo4 Cl24'
_cell_volume 1023.88041013
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24665600 0.00000000 1.0
Cl Cl17 1 0.74665600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75334400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74665600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25334400 1.0
Cl Cl21 1 0.75334400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74665600 0.50000000 1.0
Cl Cl23 1 0.74665600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25334400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24665600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75334400 1.0
Cl Cl27 1 0.75334400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24665600 0.50000000 1.0
Cl Cl29 1 0.24665600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75334400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24665600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75334400 1.0
Cl Cl33 1 0.25334400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74665600 0.00000000 1.0
Cl Cl35 1 0.24665600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25334400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74665600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25334400 1.0
Cl Cl39 1 0.25334400 0.50000000 0.00000000 1.0
|
[
[
2.057362361674425,
1.4547748772979565,
3.563456140000001
],
[
6.172087085023275,
4.364324631893868,
10.690368419999999
],
[
4.114724723348849,
2.9095497545959113,
7.126912279999999
],
[
0,
0,
0
],
[
3.0722839030367584,
4.3837837006526055,
5.32135181533568
],
[
2.0298430827246676,
1.4353158085392184,
7.12691228
],
[
5.157165543660939,
1.4353158085392184,
8.932472744664318
],
[
3.0722839030367584,
4.3837837006526055,
8.93247274466432
],
[
5.157165543660941,
1.4353158085392184,
5.32135181533568
],
[
6.199606363973031,
4.383783700652604,
7.126912279999998
]
] |
[
[
6.172087085023275,
0,
3.563456139999999
],
[
2.0573623616744245,
5.819099509191823,
3.5634561400000004
],
[
0,
0,
7.12691228
]
] |
[
37,
37,
29,
42,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.555635
| 0.9332
| 0.06065
| 225
| 225
|
[
"Cl",
"Cu",
"Mo",
"Rb"
] |
mp-570102
|
mp-570102
|
HoSiRu2C
|
# generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932108
_cell_length_b 5.88932108
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.46311880
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiRu2C
_chemical_formula_sum 'Ho2 Si2 Ru4 C2'
_cell_volume 151.07456163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54668200 0.45331800 0.25000000 1
Ho Ho1 1 0.45331800 0.54668200 0.75000000 1
Si Si2 1 0.26842000 0.73158000 0.25000000 1
Si Si3 1 0.73158000 0.26842000 0.75000000 1
Ru Ru4 1 0.83615800 0.16384200 0.44324700 1
Ru Ru5 1 0.16384200 0.83615800 0.94324700 1
Ru Ru6 1 0.16384200 0.83615800 0.55675300 1
Ru Ru7 1 0.83615800 0.16384200 0.05675300 1
C C8 1 0.00000000 0.00000000 0.50000000 1
C C9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78971000
_cell_length_b 11.15233201
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiRu2C
_chemical_formula_sum 'Ho4 Si4 Ru8 C4'
_cell_volume 302.14912373
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.45331800 0.75000000 1.0
Ho Ho1 1 0.50000000 0.04668200 0.25000000 1.0
Ho Ho2 1 0.50000000 0.95331800 0.75000000 1.0
Ho Ho3 1 0.00000000 0.54668200 0.25000000 1.0
Si Si4 1 0.50000000 0.23158000 0.75000000 1.0
Si Si5 1 0.00000000 0.26842000 0.25000000 1.0
Si Si6 1 0.00000000 0.73158000 0.75000000 1.0
Si Si7 1 0.50000000 0.76842000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16384200 0.55675300 1.0
Ru Ru9 1 0.50000000 0.33615800 0.05675300 1.0
Ru Ru10 1 0.50000000 0.33615800 0.44324700 1.0
Ru Ru11 1 0.00000000 0.16384200 0.94324700 1.0
Ru Ru12 1 0.50000000 0.66384200 0.55675300 1.0
Ru Ru13 1 0.00000000 0.83615800 0.05675300 1.0
Ru Ru14 1 0.00000000 0.83615800 0.44324700 1.0
Ru Ru15 1 0.50000000 0.66384200 0.94324700 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.34800511513977e-16,
5.055552841385805,
5.361804000000001
],
[
1.894855001553625,
0.5206131628163277,
1.7872680000000014
],
[
1.8948550015536245,
2.5826570465062595,
5.361804000000001
],
[
3.545258014520892e-16,
2.9935089576958727,
1.7872680000000014
],
[
4.561144012859397e-16,
1.8272203809209708,
3.980267283216001
],
[
1.894855001553625,
3.7489456232811604,
0.4057312832160023
],
[
1.894855001553625,
3.7489456232811604,
3.1688047167840008
],
[
4.561144012859397e-16,
1.8272203809209708,
6.743340716784
],
[
0,
0,
3.574536
],
[
0,
0,
0
]
] |
[
[
3.7897100031072495,
0,
1.0735374716704884e-15
],
[
-1.8948550015536247,
5.576166004202133,
3.606169104886517e-16
],
[
0,
0,
7.149072
]
] |
[
67,
67,
14,
14,
44,
44,
44,
44,
6,
6
] |
[
1,
1,
1
] | -0.6005
| 0
| 0
| 63
| 63
|
[
"Ho",
"Si",
"Ru",
"C"
] |
mp-1184582
|
mp-1184582
|
HfNbRu2
|
# generated using pymatgen
data_HfNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54679560
_cell_length_b 4.54679560
_cell_length_c 4.54679560
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbRu2
_chemical_formula_sum 'Hf1 Nb1 Ru2'
_cell_volume 66.46626806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43014000
_cell_length_b 6.43014000
_cell_length_c 6.43014000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbRu2
_chemical_formula_sum 'Hf4 Nb4 Ru8'
_cell_volume 265.86507259
_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
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.625093663610206,
1.856221530788615,
4.546795599999999
],
[
0,
0,
0
],
[
3.9376404954153092,
2.7843322961829227,
6.8201934
],
[
1.3125468318051032,
0.9281107653943079,
2.2733978
]
] |
[
[
3.9376404954153097,
0,
2.2733977999999997
],
[
1.3125468318051026,
3.71244306157723,
2.2733977999999997
],
[
0,
0,
4.5467956
]
] |
[
72,
41,
44,
44
] |
[
1,
1,
1
] | -0.481684
| 0
| 0.019665
| 225
| 225
|
[
"Hf",
"Nb",
"Ru"
] |
mp-7350
|
mp-7350
|
Li(YSi)2
|
# generated using pymatgen
data_Li(YSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16103100
_cell_length_b 7.16103100
_cell_length_c 4.18712500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(YSi)2
_chemical_formula_sum 'Li2 Y4 Si4'
_cell_volume 214.71729823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Y Y2 1 0.82108700 0.67891300 0.50000000 1
Y Y3 1 0.17891300 0.32108700 0.50000000 1
Y Y4 1 0.67891300 0.17891300 0.50000000 1
Y Y5 1 0.32108700 0.82108700 0.50000000 1
Si Si6 1 0.61815400 0.88184600 0.00000000 1
Si Si7 1 0.38184600 0.11815400 0.00000000 1
Si Si8 1 0.88184600 0.38184600 0.00000000 1
Si Si9 1 0.11815400 0.61815400 0.00000000 1
|
# generated using pymatgen
data_Li(YSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16103100
_cell_length_b 7.16103100
_cell_length_c 4.18712500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(YSi)2
_chemical_formula_sum 'Li2 Y4 Si4'
_cell_volume 214.71729823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.67891300 0.82108700 0.50000000 1.0
Y Y3 1 0.32108700 0.17891300 0.50000000 1.0
Y Y4 1 0.17891300 0.67891300 0.50000000 1.0
Y Y5 1 0.82108700 0.32108700 0.50000000 1.0
Si Si6 1 0.88184600 0.61815400 0.00000000 1.0
Si Si7 1 0.11815400 0.38184600 0.00000000 1.0
Si Si8 1 0.38184600 0.88184600 0.00000000 1.0
Si Si9 1 0.61815400 0.11815400 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.187125,
3.5805155,
3.5805155000000006
],
[
2.093562499999999,
5.8798294606970005,
4.8617170393030005
],
[
2.0935624999999995,
1.281201539303,
2.2993139606970003
],
[
2.0935624999999995,
4.8617170393030005,
1.2812015393030005
],
[
2.0935625,
2.2993139606970003,
5.8798294606970005
],
[
4.187125,
4.426619956774,
6.314926543226001
],
[
4.187125,
2.7344110432260003,
0.8461044567740005
],
[
4.187125,
6.314926543226001,
2.7344110432260007
],
[
4.187125,
0.8461044567740001,
4.426619956774
]
] |
[
[
4.187125,
0,
2.5638746144399305e-16
],
[
-4.3848668463724853e-16,
7.161031,
4.3848668463724853e-16
],
[
0,
0,
7.161031
]
] |
[
3,
3,
39,
39,
39,
39,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.636364
| 0
| 0.043926
| 127
| 127
|
[
"Li",
"Y",
"Si"
] |
mp-975650
|
mp-975650
|
Pr2ZnHg
|
# generated using pymatgen
data_Pr2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38242611
_cell_length_b 5.38242611
_cell_length_c 5.38242611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnHg
_chemical_formula_sum 'Pr2 Zn1 Hg1'
_cell_volume 110.26031560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61190000
_cell_length_b 7.61190000
_cell_length_c 7.61190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnHg
_chemical_formula_sum 'Pr8 Zn4 Hg4'
_cell_volume 441.04126296
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.661317745252655,
3.2960493869333405,
8.073639164999998
],
[
1.5537725817508845,
1.0986831289777796,
2.6912130549999995
],
[
0,
0,
0
],
[
3.1075451635017703,
2.19736625795556,
5.382426109999999
]
] |
[
[
4.661317745252655,
0,
2.691213054999999
],
[
1.553772581750884,
4.39473251591112,
2.691213054999999
],
[
0,
0,
5.382426109999998
]
] |
[
59,
59,
30,
80
] |
[
1,
1,
1
] | -0.371893
| 0
| 0.018385
| 225
| 225
|
[
"Pr",
"Zn",
"Hg"
] |
mp-1105844
|
mp-1105844
|
Sr3Hg
|
# generated using pymatgen
data_Sr3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51634500
_cell_length_b 8.44079900
_cell_length_c 11.24411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Hg
_chemical_formula_sum 'Sr12 Hg4'
_cell_volume 713.37108916
_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 0.33589700 0.67839200 0.06586000 1
Sr Sr1 1 0.16410300 0.17839200 0.43414000 1
Sr Sr2 1 0.66410300 0.32160800 0.56586000 1
Sr Sr3 1 0.83589700 0.82160800 0.93414000 1
Sr Sr4 1 0.66410300 0.32160800 0.93414000 1
Sr Sr5 1 0.83589700 0.82160800 0.56586000 1
Sr Sr6 1 0.33589700 0.67839200 0.43414000 1
Sr Sr7 1 0.16410300 0.17839200 0.06586000 1
Sr Sr8 1 0.84991300 0.53671800 0.25000000 1
Sr Sr9 1 0.65008700 0.03671800 0.25000000 1
Sr Sr10 1 0.15008700 0.46328200 0.75000000 1
Sr Sr11 1 0.34991300 0.96328200 0.75000000 1
Hg Hg12 1 0.05492700 0.87926500 0.25000000 1
Hg Hg13 1 0.44507300 0.37926500 0.25000000 1
Hg Hg14 1 0.94507300 0.12073500 0.75000000 1
Hg Hg15 1 0.55492700 0.62073500 0.75000000 1
|
# generated using pymatgen
data_Sr3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51634500
_cell_length_b 8.44079900
_cell_length_c 11.24411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Hg
_chemical_formula_sum 'Sr12 Hg4'
_cell_volume 713.37108916
_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 0.33589700 0.67839200 0.06586000 1.0
Sr Sr1 1 0.16410300 0.17839200 0.43414000 1.0
Sr Sr2 1 0.66410300 0.32160800 0.56586000 1.0
Sr Sr3 1 0.83589700 0.82160800 0.93414000 1.0
Sr Sr4 1 0.66410300 0.32160800 0.93414000 1.0
Sr Sr5 1 0.83589700 0.82160800 0.56586000 1.0
Sr Sr6 1 0.33589700 0.67839200 0.43414000 1.0
Sr Sr7 1 0.16410300 0.17839200 0.06586000 1.0
Sr Sr8 1 0.84991300 0.53671800 0.25000000 1.0
Sr Sr9 1 0.65008700 0.03671800 0.25000000 1.0
Sr Sr10 1 0.15008700 0.46328200 0.75000000 1.0
Sr Sr11 1 0.34991300 0.96328200 0.75000000 1.0
Hg Hg12 1 0.05492700 0.87926500 0.25000000 1.0
Hg Hg13 1 0.44507300 0.37926500 0.25000000 1.0
Hg Hg14 1 0.94507300 0.12073500 0.75000000 1.0
Hg Hg15 1 0.55492700 0.62073500 0.75000000 1.0
|
[
[
2.5247177364649995,
5.7261705152080005,
0.7405373480400005
],
[
1.233454763535,
1.505771015208,
4.881519651960001
],
[
4.991627263535,
2.714628484792,
6.362594348040001
],
[
6.2828902364650006,
6.935027984792,
10.50357665196
],
[
4.991627263535,
2.714628484792,
10.50357665196
],
[
6.2828902364650006,
6.935027984792,
6.362594348040001
],
[
2.5247177364649995,
5.7261705152080005,
4.881519651960001
],
[
1.233454763535,
1.505771015208,
0.7405373480400002
],
[
6.3882393279850005,
4.530328757682001,
2.811028500000001
],
[
4.886278172015,
0.309929257682,
2.8110285000000004
],
[
1.1281056720149998,
3.9104702423180004,
8.4330855
],
[
2.6300668279849995,
8.130869742318,
8.4330855
],
[
0.41285028181499955,
7.421699132735,
2.8110285000000004
],
[
3.345322218185,
3.201299632735,
2.8110285000000004
],
[
7.103494718185001,
1.019099867265,
8.4330855
],
[
4.171022781815,
5.239499367265,
8.4330855
]
] |
[
[
7.516345,
0,
4.602433922768607e-16
],
[
-5.16849873879809e-16,
8.440799,
5.16849873879809e-16
],
[
0,
0,
11.244114
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.276594
| 0
| 0.002495
| 62
| 62
|
[
"Hg",
"Sr"
] |
mp-1113043
|
mp-1113043
|
Cs2KMoBr6
|
# generated using pymatgen
data_Cs2KMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18466907
_cell_length_b 8.18466907
_cell_length_c 8.18466907
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoBr6
_chemical_formula_sum 'Cs2 K1 Mo1 Br6'
_cell_volume 387.69337063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77389300 0.22610700 0.22610700 1
Br Br5 1 0.22610700 0.22610700 0.77389300 1
Br Br6 1 0.22610700 0.77389300 0.77389300 1
Br Br7 1 0.22610700 0.77389300 0.22610700 1
Br Br8 1 0.77389300 0.22610700 0.77389300 1
Br Br9 1 0.77389300 0.77389300 0.22610700 1
|
# generated using pymatgen
data_Cs2KMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57487000
_cell_length_b 11.57487000
_cell_length_c 11.57487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoBr6
_chemical_formula_sum 'Cs8 K4 Mo4 Br24'
_cell_volume 1550.77348345
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22610700 0.00000000 1.0
Br Br17 1 0.72610700 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77389300 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72610700 1.0
Br Br20 1 0.00000000 0.50000000 0.27389300 1.0
Br Br21 1 0.77389300 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72610700 0.50000000 1.0
Br Br23 1 0.72610700 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27389300 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22610700 1.0
Br Br26 1 0.00000000 0.00000000 0.77389300 1.0
Br Br27 1 0.77389300 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22610700 0.50000000 1.0
Br Br29 1 0.22610700 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77389300 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22610700 1.0
Br Br32 1 0.50000000 0.50000000 0.77389300 1.0
Br Br33 1 0.27389300 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72610700 0.00000000 1.0
Br Br35 1 0.22610700 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27389300 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72610700 1.0
Br Br38 1 0.50000000 0.00000000 0.27389300 1.0
Br Br39 1 0.27389300 0.50000000 0.00000000 1.0
|
[
[
2.362710445396252,
1.6706885779199778,
4.092334534999998
],
[
7.088131336188756,
5.0120657337599335,
12.277003605
],
[
4.725420890792504,
3.3413771558399556,
8.18466907
],
[
0,
0,
0
],
[
3.4311611867506713,
5.171736782528901,
5.942945504410489
],
[
2.1369014827088404,
1.5110175291510102,
8.18466907
],
[
6.019680594834335,
1.5110175291510102,
10.42639263558951
],
[
3.4311611867506735,
5.171736782528903,
10.426392635589512
],
[
6.019680594834334,
1.5110175291510093,
5.942945504410489
],
[
7.313940298876166,
5.171736782528902,
8.18466907
]
] |
[
[
7.088131336188756,
0,
4.092334535000001
],
[
2.362710445396252,
6.682754311679911,
4.092334535000001
],
[
0,
0,
8.18466907
]
] |
[
55,
55,
19,
42,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.623722
| 1.6471
| 0.033301
| 225
| 225
|
[
"Br",
"Cs",
"K",
"Mo"
] |
mp-1222612
|
mp-1222612
|
Li2SnIr
|
# generated using pymatgen
data_Li2SnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44605692
_cell_length_b 4.44605692
_cell_length_c 4.44605692
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnIr
_chemical_formula_sum 'Li2 Sn1 Ir1'
_cell_volume 62.14555320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Li2SnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28767400
_cell_length_b 6.28767400
_cell_length_c 6.28767400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnIr
_chemical_formula_sum 'Li8 Sn4 Ir4'
_cell_volume 248.58221224
_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 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir13 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.5669321595943986,
1.8150951368950288,
4.44605692
],
[
3.8503982393915974,
2.722642705342542,
6.66908538
],
[
0,
0,
0
],
[
1.283466079797199,
0.9075475684475139,
2.22302846
]
] |
[
[
3.8503982393915974,
0,
2.2230284600000005
],
[
1.283466079797199,
3.6301902737900558,
2.22302846
],
[
0,
0,
4.446056919999999
]
] |
[
3,
3,
50,
77
] |
[
1,
1,
1
] | -0.413438
| 0
| 0
| 216
| 216
|
[
"Ir",
"Li",
"Sn"
] |
mp-1021506
|
mp-1021506
|
La(P3Os)4
|
# generated using pymatgen
data_La(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05122907
_cell_length_b 7.05122907
_cell_length_c 7.05122907
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(P3Os)4
_chemical_formula_sum 'La1 P12 Os4'
_cell_volume 269.88116710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.85615000 0.64243900 0.49858900 1
P P2 1 0.14385000 0.35756100 0.50141100 1
P P3 1 0.14385000 0.64243900 0.78629000 1
P P4 1 0.85615000 0.35756100 0.21371000 1
P P5 1 0.64243900 0.49858900 0.85615000 1
P P6 1 0.35756100 0.50141100 0.14385000 1
P P7 1 0.64243900 0.78629000 0.14385000 1
P P8 1 0.35756100 0.21371000 0.85615000 1
P P9 1 0.49858900 0.85615000 0.64243900 1
P P10 1 0.50141100 0.14385000 0.35756100 1
P P11 1 0.78629000 0.14385000 0.64243900 1
P P12 1 0.21371000 0.85615000 0.35756100 1
Os Os13 1 0.50000000 0.50000000 0.50000000 1
Os Os14 1 0.50000000 0.00000000 0.00000000 1
Os Os15 1 0.00000000 0.50000000 0.00000000 1
Os Os16 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_La(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14205800
_cell_length_b 8.14205800
_cell_length_c 8.14205800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(P3Os)4
_chemical_formula_sum 'La2 P24 Os8'
_cell_volume 539.76233497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.35615000 0.50000000 0.14243900 1.0
P P3 1 0.14385000 0.00000000 0.35756100 1.0
P P4 1 0.14385000 0.00000000 0.64243900 1.0
P P5 1 0.35615000 0.50000000 0.85756100 1.0
P P6 1 0.50000000 0.14243900 0.35615000 1.0
P P7 1 0.00000000 0.35756100 0.14385000 1.0
P P8 1 0.00000000 0.64243900 0.14385000 1.0
P P9 1 0.50000000 0.85756100 0.35615000 1.0
P P10 1 0.14243900 0.35615000 0.50000000 1.0
P P11 1 0.35756100 0.14385000 0.00000000 1.0
P P12 1 0.64243900 0.14385000 0.00000000 1.0
P P13 1 0.85756100 0.35615000 0.50000000 1.0
P P14 1 0.85615000 0.00000000 0.64243900 1.0
P P15 1 0.64385000 0.50000000 0.85756100 1.0
P P16 1 0.64385000 0.50000000 0.14243900 1.0
P P17 1 0.85615000 0.00000000 0.35756100 1.0
P P18 1 0.00000000 0.64243900 0.85615000 1.0
P P19 1 0.50000000 0.85756100 0.64385000 1.0
P P20 1 0.50000000 0.14243900 0.64385000 1.0
P P21 1 0.00000000 0.35756100 0.85615000 1.0
P P22 1 0.64243900 0.85615000 0.00000000 1.0
P P23 1 0.85756100 0.64385000 0.50000000 1.0
P P24 1 0.14243900 0.64385000 0.50000000 1.0
P P25 1 0.35756100 0.85615000 0.00000000 1.0
Os Os26 1 0.25000000 0.25000000 0.25000000 1.0
Os Os27 1 0.25000000 0.25000000 0.75000000 1.0
Os Os28 1 0.75000000 0.25000000 0.25000000 1.0
Os Os29 1 0.25000000 0.75000000 0.25000000 1.0
Os Os30 1 0.75000000 0.75000000 0.75000000 1.0
Os Os31 1 0.75000000 0.75000000 0.25000000 1.0
Os Os32 1 0.25000000 0.75000000 0.75000000 1.0
Os Os33 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.855206832046586,
0.8281882418000208,
1.0046168100716117
],
[
0.46877442932932073,
4.92911618503363,
1.3457928794073373
],
[
-1.4250871622084322,
4.929110427729204,
0.006630505958878679
],
[
4.749068423584339,
0.8281939991044474,
2.34377918352007
],
[
-1.1791457886792291,
3.6987168986705843,
3.6962025696656555
],
[
4.503127050055135,
2.0585875281630672,
-1.345792880186706
],
[
3.5561945922956273,
3.6987226559750113,
-0.006635207112320349
],
[
-0.23221333091972118,
2.0585817708586407,
2.3570448965912703
],
[
1.666680768247755,
1.2303992863630466,
4.69418652359356
],
[
1.6573004931281514,
4.526905140470604,
-2.34377683411461
],
[
0.7103713593499063,
2.886775769963088,
-1.0046097594014656
],
[
2.613609902026,
2.870528656870563,
3.3550194488804146
],
[
3.3239812613759074,
3.038914271589424e-16,
5.87602422447895
],
[
5.2575895573316627e-17,
3.506960066791742e-17,
3.525614535
],
[
-1.6619906306879537,
2.878652213416825,
-1.1752048447394754
],
[
1.6619906306879535,
2.8786522134168253,
1.1752048447394747
]
] |
[
[
6.647962522751815,
0,
-2.350409691042099
],
[
-3.323981261375908,
5.757304426833651,
-2.350409689478951
],
[
0,
0,
7.05122907
]
] |
[
57,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.620904
| 0
| 0
| 204
| 204
|
[
"La",
"Os",
"P"
] |
mp-1188487
|
mp-1188487
|
Zr5SnPb3
|
# generated using pymatgen
data_Zr5SnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98735770
_cell_length_b 8.98735770
_cell_length_c 6.03791700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5SnPb3
_chemical_formula_sum 'Zr10 Sn2 Pb6'
_cell_volume 422.35907941
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.72134700 0.72134700 0.75000000 1
Zr Zr5 1 0.27865300 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.27865300 0.75000000 1
Zr Zr7 1 0.27865300 0.27865300 0.25000000 1
Zr Zr8 1 0.72134700 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.72134700 0.25000000 1
Sn Sn10 1 0.00000000 0.00000000 0.00000000 1
Sn Sn11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.38633300 0.38633300 0.75000000 1
Pb Pb13 1 0.61366700 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.61366700 0.75000000 1
Pb Pb15 1 0.61366700 0.61366700 0.25000000 1
Pb Pb16 1 0.38633300 0.00000000 0.25000000 1
Pb Pb17 1 0.00000000 0.38633300 0.25000000 1
|
# generated using pymatgen
data_Zr5SnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98735770
_cell_length_b 8.98735770
_cell_length_c 6.03791700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5SnPb3
_chemical_formula_sum 'Zr10 Sn2 Pb6'
_cell_volume 422.35906971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr3 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr4 1 0.72134700 0.72134700 0.75000000 1.0
Zr Zr5 1 0.27865300 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.27865300 0.75000000 1.0
Zr Zr7 1 0.27865300 0.27865300 0.25000000 1.0
Zr Zr8 1 0.72134700 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.72134700 0.25000000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.38633300 0.38633300 0.75000000 1.0
Pb Pb13 1 0.61366700 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.61366700 0.75000000 1.0
Pb Pb15 1 0.61366700 0.61366700 0.25000000 1.0
Pb Pb16 1 0.38633300 0.00000000 0.25000000 1.0
Pb Pb17 1 0.00000000 0.38633300 0.25000000 1.0
|
[
[
6.037917000000001,
2.5944267504298932,
4.493678751739606
],
[
1.9865882096709288e-15,
5.188853500859784,
-1.9652079032590026e-7
],
[
3.018958500000002,
5.188853500859784,
-1.9652078988181105e-7
],
[
3.018958500000001,
2.5944267504298932,
4.493678751739606
],
[
1.509479250000001,
2.1688343918626223,
7.735180525269289
],
[
1.5094792500000023,
5.614445859427053,
3.241501544771426
],
[
1.509479250000003,
7.783280251289676,
-1.989324959603085
],
[
4.528437750000002,
5.614445859427053,
5.745855729949527
],
[
4.528437750000001,
2.168834391862623,
1.2521770104473875
],
[
4.528437750000003,
7.783280251289675,
1.9893243700407155
],
[
0,
0,
0
],
[
3.0189585,
0,
1.8485789318918475e-16
],
[
1.5094792500000025,
4.776342241968181,
6.229735100259564
],
[
1.5094792500000018,
3.0069380093214946,
1.7360563172733496
],
[
1.5094792500000036,
7.783280251289676,
1.0215656929047146
],
[
4.528437750000001,
3.0069380093214946,
7.25130115495925
],
[
4.528437750000002,
4.776342241968181,
2.7576222379454647
],
[
4.528437750000003,
7.783280251289676,
-1.0215662824670855
]
] |
[
[
6.037917,
0,
3.697157863783695e-16
],
[
2.9798823145063934e-15,
7.783280251289676,
-4.4936791447811855
],
[
0,
0,
8.9873577
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.353037
| 0
| 0
| 193
| 193
|
[
"Pb",
"Sn",
"Zr"
] |
mp-1103265
|
mp-1103265
|
Y3(CuGe)4
|
# generated using pymatgen
data_Y3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02401576
_cell_length_b 8.02401576
_cell_length_c 8.02401576
_cell_angle_alpha 149.47565853
_cell_angle_beta 130.91461107
_cell_angle_gamma 58.91246680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(CuGe)4
_chemical_formula_sum 'Y3 Cu4 Ge4'
_cell_volume 196.74400699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.50000000 1
Y Y1 1 0.87054200 0.87054200 0.00000000 1
Y Y2 1 0.12945800 0.12945800 0.00000000 1
Cu Cu3 1 0.47939600 0.66935800 0.81003800 1
Cu Cu4 1 0.85932000 0.66935800 0.18996200 1
Cu Cu5 1 0.14068000 0.33064200 0.81003800 1
Cu Cu6 1 0.52060400 0.33064200 0.18996200 1
Ge Ge7 1 0.28354700 0.78354700 0.50000000 1
Ge Ge8 1 0.71645300 0.21645300 0.50000000 1
Ge Ge9 1 0.80860900 0.50000000 0.30860900 1
Ge Ge10 1 0.19139100 0.50000000 0.69139100 1
|
# generated using pymatgen
data_Y3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22442200
_cell_length_b 6.66589000
_cell_length_c 13.97352800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(CuGe)4
_chemical_formula_sum 'Y6 Cu8 Ge8'
_cell_volume 393.48801437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.12945800 1.0
Y Y2 1 0.50000000 0.50000000 0.37054200 1.0
Y Y3 1 0.50000000 0.00000000 0.50000000 1.0
Y Y4 1 0.50000000 0.50000000 0.62945800 1.0
Y Y5 1 0.00000000 0.00000000 0.87054200 1.0
Cu Cu6 1 0.00000000 0.81003800 0.33064200 1.0
Cu Cu7 1 0.00000000 0.18996200 0.33064200 1.0
Cu Cu8 1 0.50000000 0.31003800 0.16935800 1.0
Cu Cu9 1 0.50000000 0.68996200 0.16935800 1.0
Cu Cu10 1 0.50000000 0.31003800 0.83064200 1.0
Cu Cu11 1 0.50000000 0.68996200 0.83064200 1.0
Cu Cu12 1 0.00000000 0.81003800 0.66935800 1.0
Cu Cu13 1 0.00000000 0.18996200 0.66935800 1.0
Ge Ge14 1 0.00000000 0.50000000 0.21645300 1.0
Ge Ge15 1 0.50000000 0.00000000 0.28354700 1.0
Ge Ge16 1 0.50000000 0.80860900 0.00000000 1.0
Ge Ge17 1 0.50000000 0.19139100 0.00000000 1.0
Ge Ge18 1 0.50000000 0.00000000 0.71645300 1.0
Ge Ge19 1 0.00000000 0.50000000 0.78354700 1.0
Ge Ge20 1 0.00000000 0.30860900 0.50000000 1.0
Ge Ge21 1 0.00000000 0.69139100 0.50000000 1.0
|
[
[
-0.3777492592226981,
3.008195248145352,
-1.3844093421950034
],
[
0.42979203598880633,
0.7788698808688017,
1.575140375617703
],
[
2.890142120176175,
5.237520615421902,
2.568036124557052
],
[
0.9541936597017769,
3.132156957930926,
3.4970144483646064
],
[
1.2412256788236262,
0.8463858150181764,
4.548955118212795
],
[
2.0787084773413547,
5.170004681272528,
-0.4057786180380403
],
[
2.365740496463204,
2.8842335383597786,
0.6461620518101492
],
[
0.3408604486816806,
4.3104610202389635,
1.2492159240966036
],
[
2.9790737074833,
1.7059294760517403,
2.8939605760781526
],
[
1.8931207203614058,
1.1514829934755746,
-1.0859372645417058
],
[
1.426813435803575,
4.86490750281513,
-2.7949019952835377
]
] |
[
[
4.075432674610377,
0,
-1.1120205754352372
],
[
-0.7554985184453962,
6.016390496290704,
-2.768818684390007
],
[
0,
0,
8.02401576
]
] |
[
39,
39,
39,
29,
29,
29,
29,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.636431
| 0
| 0
| 71
| 71
|
[
"Cu",
"Ge",
"Y"
] |
mp-1212255
|
mp-1212255
|
Ho4Ga12Pt
|
# generated using pymatgen
data_Ho4Ga12Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47906294
_cell_length_b 7.47906294
_cell_length_c 7.47906294
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Ga12Pt
_chemical_formula_sum 'Ho4 Ga12 Pt1'
_cell_volume 322.04730772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Ho Ho2 1 0.00000000 0.50000000 0.00000000 1
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.29610400 0.29610400 1
Ga Ga5 1 0.00000000 0.70389600 0.70389600 1
Ga Ga6 1 0.29610400 0.00000000 0.29610400 1
Ga Ga7 1 0.70389600 0.00000000 0.70389600 1
Ga Ga8 1 0.29610400 0.29610400 0.00000000 1
Ga Ga9 1 0.70389600 0.70389600 0.00000000 1
Ga Ga10 1 0.50000000 0.75000000 0.25000000 1
Ga Ga11 1 0.50000000 0.25000000 0.75000000 1
Ga Ga12 1 0.25000000 0.50000000 0.75000000 1
Ga Ga13 1 0.75000000 0.50000000 0.25000000 1
Ga Ga14 1 0.75000000 0.25000000 0.50000000 1
Ga Ga15 1 0.25000000 0.75000000 0.50000000 1
Pt Pt16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho4Ga12Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63607800
_cell_length_b 8.63607800
_cell_length_c 8.63607800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Ga12Pt
_chemical_formula_sum 'Ho8 Ga24 Pt2'
_cell_volume 644.09461632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho3 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho5 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.29610400 0.00000000 1.0
Ga Ga9 1 0.00000000 0.70389600 0.00000000 1.0
Ga Ga10 1 0.29610400 0.00000000 0.00000000 1.0
Ga Ga11 1 0.70389600 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.70389600 1.0
Ga Ga13 1 0.00000000 0.00000000 0.29610400 1.0
Ga Ga14 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga16 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga17 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga19 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga20 1 0.50000000 0.79610400 0.50000000 1.0
Ga Ga21 1 0.50000000 0.20389600 0.50000000 1.0
Ga Ga22 1 0.79610400 0.50000000 0.50000000 1.0
Ga Ga23 1 0.20389600 0.50000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.50000000 0.20389600 1.0
Ga Ga25 1 0.50000000 0.50000000 0.79610400 1.0
Ga Ga26 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga27 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga28 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga29 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga30 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga31 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt32 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.5256640818805516,
2.795638798867104e-16,
-1.246510490552664
],
[
1.762832040940276,
3.053314659442024,
1.2465104897236672
],
[
5.288496122820828,
3.053314659442024,
-3.7395314708289966
],
[
2.9069108015359117e-17,
5.034917200214803e-17,
3.7395314699999997
],
[
4.963401689158786,
2.0069310364262572e-16,
3.509654990698124
],
[
2.087926474602318,
2.8134760995211734e-16,
1.4763869681965485
],
[
2.4817008445793936,
4.298431951045206,
-3.5096549918651783
],
[
1.0439632373011596,
1.808197367838843,
-1.4763869686874862
],
[
6.007364926459944,
1.8081973678388419,
-1.0166340124178421
],
[
4.569627319181711,
4.298431951045205,
1.0166340107598493
],
[
3.5256640818805516,
3.053314659442025,
-1.2465104905526647
],
[
1.1102230246251565e-15,
3.053314659442024,
3.7395314699999997
],
[
-0.8814160204701376,
4.579971989163036,
1.2465104901381663
],
[
4.407080102350689,
1.5266573297210124,
1.2465104893091699
],
[
0.8814160204701382,
4.579971989163036,
-1.2465104901381652
],
[
2.6442480614104125,
1.5266573297210126,
3.7395314695855015
],
[
0,
0,
0
]
] |
[
[
7.051328163761103,
0,
-2.4930209811053285
],
[
-3.525664081880551,
6.106629318884048,
-2.493020979447336
],
[
0,
0,
7.4790629399999995
]
] |
[
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78
] |
[
1,
1,
1
] | -0.61943
| 0
| 0
| 229
| 229
|
[
"Ga",
"Ho",
"Pt"
] |
mp-1296002
|
mp-1296002
|
NaCoO2
|
# generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84700259
_cell_length_b 6.33607649
_cell_length_c 9.42767710
_cell_angle_alpha 90.01211375
_cell_angle_beta 89.98914686
_cell_angle_gamma 90.07531066
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoO2
_chemical_formula_sum 'Na4 Co4 O8'
_cell_volume 170.06407464
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.24971600 0.12486300 0.12389500 1
Na Na1 1 0.25057500 0.12303600 0.62328800 1
Na Na2 1 0.75022400 0.87831100 0.37434100 1
Na Na3 1 0.74928700 0.87358000 0.87391800 1
Co Co4 1 0.25052700 0.62154900 0.62218300 1
Co Co5 1 0.74935800 0.37784000 0.86991100 1
Co Co6 1 0.24996000 0.62046000 0.12747900 1
Co Co7 1 0.75021000 0.37981100 0.37501900 1
O O8 1 0.25048800 0.58260800 0.38027400 1
O O9 1 0.24947000 0.57948900 0.87479500 1
O O10 1 0.75000300 0.41973700 0.13378000 1
O O11 1 0.74986700 0.41877500 0.62591500 1
O O12 1 0.24989300 0.17851700 0.37363200 1
O O13 1 0.24929200 0.17737200 0.87414100 1
O O14 1 0.74964500 0.82172600 0.12350300 1
O O15 1 0.75148400 0.82232500 0.62392300 1
|
# generated using pymatgen
data_NaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84700259
_cell_length_b 4.71383855
_cell_length_c 6.33607649
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoO2
_chemical_formula_sum 'Na2 Co2 O4'
_cell_volume 85.03211423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75281700 0.87599800 1.0
Na Na1 1 0.50000000 0.25281700 0.12400200 1.0
Co Co2 1 0.00000000 0.75033800 0.37894300 1.0
Co Co3 1 0.50000000 0.25033800 0.62105700 1.0
O O4 1 0.00000000 0.24493100 0.41889900 1.0
O O5 1 0.50000000 0.74493100 0.58110100 1.0
O O6 1 0.00000000 0.25222700 0.82200300 1.0
O O7 1 0.50000000 0.75222700 0.17799700 1.0
|
[
[
2.137100312375713,
0.7911408177038673,
8.260206931691314
],
[
2.1346395219329515,
0.7795648162146755,
3.5520880709865477
],
[
0.7184274829713566,
5.565040746564646,
5.899822316654458
],
[
0.7210557245672388,
5.535064795253554,
1.1899658417147236
],
[
2.1389277959087667,
3.9381785164782293,
3.5631734899948433
],
[
0.7167250630858721,
2.394021019527236,
1.227078410359443
],
[
2.140532977152864,
3.9312785352950157,
8.227081909020875
],
[
0.7143158314169953,
2.406509415222472,
5.892762566618559
],
[
2.1387145282355875,
3.691445580522771,
5.843761285098
],
[
2.141586801778264,
3.671683375462679,
1.1815733486995632
],
[
0.7152376647978917,
2.659483380990111,
8.16713955920079
],
[
0.7156168456041179,
2.6533880808080625,
3.5274484742365466
],
[
2.1370432236094468,
1.1310963644477652,
5.905838915418871
],
[
2.1387447365716876,
1.1238415632955348,
1.1872004680405748
],
[
0.7196046573809224,
5.206514176085214,
8.264566495828873
],
[
0.7143740081857529,
5.210309482539524,
3.5467681321192233
]
] |
[
[
2.847002538923231,
0,
0.0005392878457614526
],
[
0.008328003189380524,
6.336070875310279,
0.0013396038357653425
],
[
0,
0,
9.4276771
]
] |
[
11,
11,
11,
11,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.491546
| 0.6352
| 0.077001
| 31
| 31
|
[
"Co",
"Na",
"O"
] |
mp-1188323
|
mp-1188323
|
Ti2O3
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85498600
_cell_length_b 7.88040500
_cell_length_c 8.20830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 184.67410638
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02994100 0.68400500 1
Ti Ti1 1 0.25000000 0.52994100 0.81599500 1
Ti Ti2 1 0.75000000 0.97005900 0.31599500 1
Ti Ti3 1 0.75000000 0.47005900 0.18400500 1
Ti Ti4 1 0.25000000 0.19593600 0.01829700 1
Ti Ti5 1 0.25000000 0.69593600 0.48170300 1
Ti Ti6 1 0.75000000 0.80406400 0.98170300 1
Ti Ti7 1 0.75000000 0.30406400 0.51829700 1
O O8 1 0.25000000 0.94324000 0.12509700 1
O O9 1 0.25000000 0.44324000 0.37490300 1
O O10 1 0.75000000 0.05676000 0.87490300 1
O O11 1 0.75000000 0.55676000 0.62509700 1
O O12 1 0.25000000 0.12083500 0.44666700 1
O O13 1 0.25000000 0.62083500 0.05333300 1
O O14 1 0.75000000 0.87916500 0.55333300 1
O O15 1 0.75000000 0.37916500 0.94666700 1
O O16 1 0.25000000 0.79202800 0.81073800 1
O O17 1 0.25000000 0.29202800 0.68926200 1
O O18 1 0.75000000 0.20797200 0.18926200 1
O O19 1 0.75000000 0.70797200 0.31073800 1
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85498600
_cell_length_b 7.88040500
_cell_length_c 8.20830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 184.67410638
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.02994100 0.31599500 1.0
Ti Ti1 1 0.25000000 0.52994100 0.18400500 1.0
Ti Ti2 1 0.75000000 0.97005900 0.68400500 1.0
Ti Ti3 1 0.75000000 0.47005900 0.81599500 1.0
Ti Ti4 1 0.25000000 0.19593600 0.98170300 1.0
Ti Ti5 1 0.25000000 0.69593600 0.51829700 1.0
Ti Ti6 1 0.75000000 0.80406400 0.01829700 1.0
Ti Ti7 1 0.75000000 0.30406400 0.48170300 1.0
O O8 1 0.25000000 0.94324000 0.87490300 1.0
O O9 1 0.25000000 0.44324000 0.62509700 1.0
O O10 1 0.75000000 0.05676000 0.12509700 1.0
O O11 1 0.75000000 0.55676000 0.37490300 1.0
O O12 1 0.25000000 0.12083500 0.55333300 1.0
O O13 1 0.25000000 0.62083500 0.94666700 1.0
O O14 1 0.75000000 0.87916500 0.44666700 1.0
O O15 1 0.75000000 0.37916500 0.05333300 1.0
O O16 1 0.25000000 0.79202800 0.18926200 1.0
O O17 1 0.25000000 0.29202800 0.31073800 1.0
O O18 1 0.75000000 0.20797200 0.81073800 1.0
O O19 1 0.75000000 0.70797200 0.68926200 1.0
|
[
[
0.7137465,
0.23594720610499997,
5.614521661524999
],
[
0.7137464999999997,
4.176149706105,
6.697935838475
],
[
2.1412394999999993,
7.644457793895,
2.5937833384750006
],
[
2.1412394999999993,
3.7042552938949997,
1.5103691615250003
],
[
0.7137464999999998,
1.5440550340799999,
0.15018735658500013
],
[
0.7137464999999996,
5.48425753408,
3.953965143415
],
[
2.1412394999999993,
6.336349965919999,
8.058117643415
],
[
2.1412394999999997,
2.39614746592,
4.254339856585
],
[
0.7137464999999995,
7.433113212199999,
1.0268343305850005
],
[
0.7137464999999997,
3.4929107122,
3.077318169415
],
[
2.1412394999999997,
0.44729178779999995,
7.181470669414999
],
[
2.1412394999999993,
4.3874942878,
5.130986830585
],
[
0.7137464999999998,
0.952228738175,
3.6663789694349997
],
[
0.7137464999999996,
4.892431238175,
0.4377735305650003
],
[
2.1412394999999993,
6.928176261825,
4.5419260305649996
],
[
2.1412394999999997,
2.9879737618249997,
7.770531469435
],
[
0.7137464999999996,
6.24150141134,
6.65478477909
],
[
0.7137464999999998,
2.30129891134,
5.65767272091
],
[
2.1412394999999997,
1.6389035886599999,
1.5535202209100003
],
[
2.1412394999999993,
5.57910608866,
2.5506322790900002
]
] |
[
[
2.854986,
0,
1.7481747332552525e-16
],
[
-4.825356379617399e-16,
7.880405,
4.825356379617399e-16
],
[
0,
0,
8.208305
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.278983
| 0.1193
| 0.024456
| 62
| 62
|
[
"O",
"Ti"
] |
mp-1207962
|
mp-1207962
|
Tm2MnC4
|
# generated using pymatgen
data_Tm2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50726387
_cell_length_b 6.50726387
_cell_length_c 6.50726387
_cell_angle_alpha 134.93251827
_cell_angle_beta 109.26055342
_cell_angle_gamma 87.92899366
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MnC4
_chemical_formula_sum 'Tm4 Mn2 C8'
_cell_volume 175.98349494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50787100 0.35431500 0.15355600 1
Tm Tm1 1 0.49212900 0.64568500 0.84644400 1
Tm Tm2 1 0.20075800 0.85431500 0.34644400 1
Tm Tm3 1 0.79924200 0.14568500 0.65355600 1
Mn Mn4 1 0.00000000 0.25000000 0.25000000 1
Mn Mn5 1 0.00000000 0.75000000 0.75000000 1
C C6 1 0.25219000 0.07944700 0.17274200 1
C C7 1 0.74781000 0.92055300 0.82725800 1
C C8 1 0.90670500 0.57944700 0.32725800 1
C C9 1 0.09329500 0.42055300 0.67274200 1
C C10 1 0.47382700 0.12976500 0.34406300 1
C C11 1 0.52617300 0.87023500 0.65593700 1
C C12 1 0.78570200 0.62976500 0.15593700 1
C C13 1 0.21429800 0.37023500 0.84406300 1
|
# generated using pymatgen
data_Tm2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98752400
_cell_length_b 7.53346400
_cell_length_c 9.36746800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MnC4
_chemical_formula_sum 'Tm8 Mn4 C16'
_cell_volume 351.96699008
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.15355600 0.35431500 1.0
Tm Tm1 1 0.00000000 0.84644400 0.64568500 1.0
Tm Tm2 1 0.50000000 0.84644400 0.35431500 1.0
Tm Tm3 1 0.50000000 0.15355600 0.64568500 1.0
Tm Tm4 1 0.50000000 0.65355600 0.85431500 1.0
Tm Tm5 1 0.50000000 0.34644400 0.14568500 1.0
Tm Tm6 1 0.00000000 0.34644400 0.85431500 1.0
Tm Tm7 1 0.00000000 0.65355600 0.14568500 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
C C12 1 0.50000000 0.67274250 0.57944750 1.0
C C13 1 0.50000000 0.32725750 0.42055250 1.0
C C14 1 0.00000000 0.32725750 0.57944750 1.0
C C15 1 0.00000000 0.67274250 0.42055250 1.0
C C16 1 0.50000000 0.84406250 0.62976450 1.0
C C17 1 0.50000000 0.15593750 0.37023550 1.0
C C18 1 0.00000000 0.15593750 0.62976450 1.0
C C19 1 0.00000000 0.84406250 0.37023550 1.0
C C20 1 0.00000000 0.17274250 0.07944750 1.0
C C21 1 0.00000000 0.82725750 0.92055250 1.0
C C22 1 0.50000000 0.82725750 0.07944750 1.0
C C23 1 0.50000000 0.17274250 0.92055250 1.0
C C24 1 0.00000000 0.34406250 0.12976450 1.0
C C25 1 0.00000000 0.65593750 0.87023550 1.0
C C26 1 0.50000000 0.65593750 0.12976450 1.0
C C27 1 0.50000000 0.34406250 0.87023550 1.0
|
[
[
3.0782984961091904,
4.691988669799641,
5.595218603177123
],
[
3.337738491476142,
1.1785668570059662,
4.969916823368099
],
[
4.826012371068832,
2.8890706208513164,
7.890139333241309
],
[
1.5900246165165002,
2.9814849059542903,
2.674996093303913
],
[
5.264350346500355,
5.8705555268056075,
3.580032557391859
],
[
2.9609770643304,
5.870555526805607,
2.62435455843644
],
[
0.5347945510803591,
0.5476934778733293,
5.218309574777225
],
[
5.881242436504974,
5.322862048932278,
5.3468258517679965
],
[
4.022372757164651,
4.390065999056028,
3.319812628303318
],
[
2.393664230420682,
1.4804895277495784,
7.245322798241903
],
[
0.9855171802956517,
1.2580483082833884,
4.1319657430654875
],
[
5.430519807289682,
4.612507218522219,
6.433169683479734
],
[
3.853165710671415,
3.0889219426503605,
3.7276351274565056
],
[
2.5628712769139184,
2.781633584155247,
6.837500299088717
]
] |
[
[
4.606746564339909,
0,
1.9113559979108374
],
[
1.8092904232454228,
5.8705555268056075,
2.146515558958731
],
[
0,
0,
6.507263869675653
]
] |
[
69,
69,
69,
69,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.288135
| 0
| 0.012899
| 72
| 72
|
[
"C",
"Mn",
"Tm"
] |
mp-20099
|
mp-20099
|
In6WO12
|
# generated using pymatgen
data_In6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34693642
_cell_length_b 6.34693642
_cell_length_c 6.34693687
_cell_angle_alpha 99.12456035
_cell_angle_beta 99.12456035
_cell_angle_gamma 99.12455872
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6WO12
_chemical_formula_sum 'In6 W1 O12'
_cell_volume 244.78096169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.85978800 0.39557200 0.67623800 1
In In1 1 0.67623800 0.85978800 0.39557200 1
In In2 1 0.39557200 0.67623800 0.85978800 1
In In3 1 0.14021200 0.60442800 0.32376200 1
In In4 1 0.32376200 0.14021200 0.60442800 1
In In5 1 0.60442800 0.32376200 0.14021200 1
W W6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.59522100 0.17596300 0.41397400 1
O O8 1 0.41397400 0.59522100 0.17596300 1
O O9 1 0.17596300 0.41397400 0.59522100 1
O O10 1 0.40477900 0.82403700 0.58602600 1
O O11 1 0.58602600 0.40477900 0.82403700 1
O O12 1 0.82403700 0.58602600 0.40477900 1
O O13 1 0.04162600 0.70419100 0.89714000 1
O O14 1 0.29580900 0.10286000 0.95837400 1
O O15 1 0.10286000 0.95837400 0.29580900 1
O O16 1 0.95837400 0.29580900 0.10286000 1
O O17 1 0.70419100 0.89714000 0.04162600 1
O O18 1 0.89714000 0.04162600 0.70419100 1
|
# generated using pymatgen
data_In6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66145223
_cell_length_b 9.66145223
_cell_length_c 9.08413189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6WO12
_chemical_formula_sum 'In18 W3 O36'
_cell_volume 734.34287381
_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
In In0 1 0.21592200 0.96762800 0.64386600 1.0
In In1 1 0.03237200 0.24829400 0.64386600 1.0
In In2 1 0.75170600 0.78407800 0.64386600 1.0
In In3 1 0.78407800 0.03237200 0.35613400 1.0
In In4 1 0.96762800 0.75170600 0.35613400 1.0
In In5 1 0.24829400 0.21592200 0.35613400 1.0
In In6 1 0.88258867 0.30096133 0.97719933 1.0
In In7 1 0.69903867 0.58162733 0.97719933 1.0
In In8 1 0.41837267 0.11741133 0.97719933 1.0
In In9 1 0.45074467 0.36570533 0.68946733 1.0
In In10 1 0.63429467 0.08503933 0.68946733 1.0
In In11 1 0.91496067 0.54925533 0.68946733 1.0
In In12 1 0.54925533 0.63429467 0.31053267 1.0
In In13 1 0.36570533 0.91496067 0.31053267 1.0
In In14 1 0.08503933 0.45074467 0.31053267 1.0
In In15 1 0.11741133 0.69903867 0.02280067 1.0
In In16 1 0.30096133 0.41837267 0.02280067 1.0
In In17 1 0.58162733 0.88258867 0.02280067 1.0
W W18 1 0.00000000 0.00000000 0.00000000 1.0
W W19 1 0.66666667 0.33333333 0.33333333 1.0
W W20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.20016833 0.98107867 0.39505267 1.0
O O22 1 0.01892133 0.21908967 0.39505267 1.0
O O23 1 0.78091033 0.79983167 0.39505267 1.0
O O24 1 0.79983167 0.01892133 0.60494733 1.0
O O25 1 0.98107867 0.78091033 0.60494733 1.0
O O26 1 0.21908967 0.20016833 0.60494733 1.0
O O27 1 0.49397367 0.65051233 0.54765233 1.0
O O28 1 0.84346133 0.49397367 0.45234767 1.0
O O29 1 0.65051233 0.15653867 0.45234767 1.0
O O30 1 0.50602633 0.34948767 0.45234767 1.0
O O31 1 0.15653867 0.50602633 0.54765233 1.0
O O32 1 0.34948767 0.84346133 0.54765233 1.0
O O33 1 0.86683500 0.31441200 0.72838600 1.0
O O34 1 0.68558800 0.55242300 0.72838600 1.0
O O35 1 0.44757700 0.13316500 0.72838600 1.0
O O36 1 0.46649833 0.35225467 0.93828067 1.0
O O37 1 0.64774533 0.11424367 0.93828067 1.0
O O38 1 0.88575633 0.53350167 0.93828067 1.0
O O39 1 0.16064033 0.98384567 0.88098567 1.0
O O40 1 0.51012800 0.82730700 0.78568100 1.0
O O41 1 0.31717900 0.48987200 0.78568100 1.0
O O42 1 0.17269300 0.68282100 0.78568100 1.0
O O43 1 0.82320533 0.83935967 0.88098567 1.0
O O44 1 0.01615433 0.17679467 0.88098567 1.0
O O45 1 0.53350167 0.64774533 0.06171933 1.0
O O46 1 0.35225467 0.88575633 0.06171933 1.0
O O47 1 0.11424367 0.46649833 0.06171933 1.0
O O48 1 0.13316500 0.68558800 0.27161400 1.0
O O49 1 0.31441200 0.44757700 0.27161400 1.0
O O50 1 0.55242300 0.86683500 0.27161400 1.0
O O51 1 0.82730700 0.31717900 0.21431900 1.0
O O52 1 0.17679467 0.16064033 0.11901433 1.0
O O53 1 0.98384567 0.82320533 0.11901433 1.0
O O54 1 0.83935967 0.01615433 0.11901433 1.0
O O55 1 0.48987200 0.17269300 0.21431900 1.0
O O56 1 0.68282100 0.51012800 0.21431900 1.0
|
[
[
3.622122379561893,
0.8629093180879013,
1.3054126946480586
],
[
0.49627205954529835,
1.9925344952127864,
3.369273960190181
],
[
1.3150260907135174,
3.719842476487279,
-0.04431165846295747
],
[
1.4634357996821628,
5.291409271532829,
3.028513108912101
],
[
4.589286119698758,
4.161784094407943,
0.9646518433699787
],
[
3.7705320885305387,
2.434476113133452,
4.378237462023117
],
[
0,
0,
0
],
[
4.685858468393504,
2.49113892438809,
2.4826599228694506
],
[
1.8444629198254512,
3.606590705801078,
4.232860102702227
],
[
2.6991631889166845,
5.071386227635299,
1.1498705476130493
],
[
0.39969971085055134,
3.663179665232641,
1.8512658806907094
],
[
3.2410952594186044,
2.547727883819652,
0.10106570085793296
],
[
2.38639499032737,
1.0829323619854325,
3.18405525594711
],
[
0.7218224749386752,
5.898138924009179,
-0.6094962027221601
],
[
4.790342705591549,
4.333815761943612,
-1.3475509178659686
],
[
-0.7987250004006538,
5.521285379492343,
3.524582648023438
],
[
4.36373570430538,
0.2561796656115522,
4.9434220062823195
],
[
0.29521547365250644,
1.820502827677118,
5.681476721426128
],
[
5.88428317964471,
0.6330332101283888,
0.8093431555367209
]
] |
[
[
6.266621779804499,
0,
-1.0065055332199206
],
[
-1.1810636005604433,
6.154318589620731,
-1.0065055332199206
],
[
0,
0,
6.34693687
]
] |
[
49,
49,
49,
49,
49,
49,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.022963
| 2.3503
| 0.013655
| 148
| 148
|
[
"In",
"O",
"W"
] |
mp-1094450
|
mp-1094450
|
Mg5Zn
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11090186
_cell_length_b 3.11090186
_cell_length_c 15.36045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 128.73815769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.85029400 1
Mg Mg1 1 0.66666700 0.33333300 0.67341800 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.66666700 0.33333300 0.32658200 1
Mg Mg4 1 0.00000000 0.00000000 0.14970600 1
Zn Zn5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11090186
_cell_length_b 3.11090186
_cell_length_c 15.36045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 128.73815378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.85029400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.67341800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.32658200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.14970600 1.0
Zn Zn5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
2.2995519768180017
],
[
1.8093297233853065e-16,
1.7960799995077372,
5.016447461646003
],
[
0,
0,
7.6802265
],
[
1.8093297233853065e-16,
1.7960799995077372,
10.344005538354
],
[
0,
0,
13.060901023182
],
[
1.8093297233853065e-16,
1.7960799995077372,
15.360453
]
] |
[
[
3.110901999182943,
0,
8.812468141570914e-16
],
[
-1.5554509995914714,
2.6941199992616056,
1.904878002655274e-16
],
[
0,
0,
15.360453
]
] |
[
12,
12,
12,
12,
12,
30
] |
[
1,
1,
1
] | 0.023563
| 0
| 0.077337
| 187
| 187
|
[
"Mg",
"Zn"
] |
mp-753668
|
mp-753668
|
Ba2GdSbO6
|
# generated using pymatgen
data_Ba2GdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06701861
_cell_length_b 6.06701861
_cell_length_c 6.06701861
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdSbO6
_chemical_formula_sum 'Ba2 Gd1 Sb1 O6'
_cell_volume 157.91049076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76479500 0.76479500 0.23520500 1
O O5 1 0.76479500 0.23520500 0.76479500 1
O O6 1 0.23520500 0.23520500 0.76479500 1
O O7 1 0.23520500 0.76479500 0.23520500 1
O O8 1 0.76479500 0.23520500 0.23520500 1
O O9 1 0.23520500 0.76479500 0.76479500 1
|
# generated using pymatgen
data_Ba2GdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58006000
_cell_length_b 8.58006000
_cell_length_c 8.58006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdSbO6
_chemical_formula_sum 'Ba8 Gd4 Sb4 O24'
_cell_volume 631.64196336
_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
Gd Gd8 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd11 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 0.76479500 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.26479500 1.0
O O18 1 0.73520500 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.50000000 0.73520500 1.0
O O20 1 0.00000000 0.23520500 0.00000000 1.0
O O21 1 0.00000000 0.76479500 0.00000000 1.0
O O22 1 0.76479500 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.76479500 1.0
O O24 1 0.73520500 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.00000000 0.23520500 1.0
O O26 1 0.00000000 0.73520500 0.50000000 1.0
O O27 1 0.00000000 0.26479500 0.50000000 1.0
O O28 1 0.26479500 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.76479500 1.0
O O30 1 0.23520500 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.50000000 0.23520500 1.0
O O32 1 0.50000000 0.23520500 0.50000000 1.0
O O33 1 0.50000000 0.76479500 0.50000000 1.0
O O34 1 0.26479500 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.26479500 1.0
O O36 1 0.23520500 0.00000000 0.00000000 1.0
O O37 1 0.50000000 0.00000000 0.73520500 1.0
O O38 1 0.50000000 0.73520500 0.00000000 1.0
O O39 1 0.50000000 0.26479500 0.00000000 1.0
|
[
[
5.254192241492955,
3.7152749636174125,
9.100527915
],
[
1.751397413830985,
1.2384249878724714,
3.033509305000002
],
[
3.5027948276619707,
2.476849975744942,
6.067018610000002
],
[
0,
0,
0
],
[
5.357839940443475,
3.788564954399706,
6.0670186100000025
],
[
4.430317384052722,
1.165134997090178,
4.46050241716505
],
[
1.6477497148804678,
1.1651349970901785,
6.067018610000001
],
[
2.575272271271219,
3.7885649543997055,
7.673534802834951
],
[
2.5752722712712197,
3.7885649543997055,
4.460502417165051
],
[
4.430317384052721,
1.165134997090178,
7.67353480283495
]
] |
[
[
5.254192241492954,
0,
3.033509304999999
],
[
1.7513974138309845,
4.953699951489884,
3.0335093050000004
],
[
0,
0,
6.06701861
]
] |
[
56,
56,
64,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.056832
| 3.4808
| 0
| 225
| 225
|
[
"Ba",
"Gd",
"O",
"Sb"
] |
mp-1218574
|
mp-1218574
|
Sr4Hf3TiO12
|
# generated using pymatgen
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73240616
_cell_length_b 8.23335654
_cell_length_c 5.73758242
_cell_angle_alpha 89.96234773
_cell_angle_beta 90.02071320
_cell_angle_gamma 90.01808592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Hf3TiO12
_chemical_formula_sum 'Sr4 Hf3 Ti1 O12'
_cell_volume 270.79626480
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49351300 0.24302400 0.50407500 1
Sr Sr1 1 0.99214600 0.24308700 0.99684300 1
Sr Sr2 1 0.50648700 0.75697600 0.49592500 1
Sr Sr3 1 0.00785400 0.75691300 0.00315700 1
Hf Hf4 1 0.00000000 0.50000000 0.50000000 1
Hf Hf5 1 0.50000000 0.50000000 0.00000000 1
Hf Hf6 1 0.00000000 0.00000000 0.50000000 1
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.72015500 0.01363400 0.26754800 1
O O9 1 0.19343300 0.48966000 0.19316700 1
O O10 1 0.30697400 0.51232800 0.69354400 1
O O11 1 0.76771700 0.99017800 0.77984000 1
O O12 1 0.27984500 0.98636600 0.73245200 1
O O13 1 0.80656700 0.51034000 0.80683300 1
O O14 1 0.69302600 0.48767200 0.30645600 1
O O15 1 0.23228300 0.00982200 0.22016000 1
O O16 1 0.00416200 0.24927300 0.52705700 1
O O17 1 0.49850300 0.24352900 0.97580200 1
O O18 1 0.99583800 0.75072700 0.47294300 1
O O19 1 0.50149700 0.75647100 0.02419800 1
|
# generated using pymatgen
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73240616
_cell_length_b 5.73758242
_cell_length_c 8.23335654
_cell_angle_alpha 89.96234773
_cell_angle_beta 89.98191408
_cell_angle_gamma 89.97928680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Hf3TiO12
_chemical_formula_sum 'Sr4 Hf3 Ti1 O12'
_cell_volume 270.79626508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50648700 0.50407500 0.24302400 1.0
Sr Sr1 1 0.00785400 0.99684300 0.24308700 1.0
Sr Sr2 1 0.49351300 0.49592500 0.75697600 1.0
Sr Sr3 1 0.99214600 0.00315700 0.75691300 1.0
Hf Hf4 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.27984500 0.26754800 0.01363400 1.0
O O9 1 0.80656700 0.19316700 0.48966000 1.0
O O10 1 0.69302600 0.69354400 0.51232800 1.0
O O11 1 0.23228300 0.77984000 0.99017800 1.0
O O12 1 0.72015500 0.73245200 0.98636600 1.0
O O13 1 0.19343300 0.80683300 0.51034000 1.0
O O14 1 0.30697400 0.30645600 0.48767200 1.0
O O15 1 0.76771700 0.22016000 0.00982200 1.0
O O16 1 0.99583800 0.52705700 0.24927300 1.0
O O17 1 0.50149700 0.97580200 0.24352900 1.0
O O18 1 0.00416200 0.47294300 0.75072700 1.0
O O19 1 0.49850300 0.02419800 0.75647100 1.0
|
[
[
2.8279718609294124,
2.892171045088211,
6.231445696264072
],
[
5.6853170796135855,
5.719467263996167,
6.229971288300381
],
[
2.902360989886302,
2.8454097615144,
1.9999498415410863
],
[
0.04501577120212928,
0.018113542606444447,
2.001424249504777
],
[
5.731369362612888,
2.868790403301306,
4.1166025112621085
],
[
2.866202937205031,
4.3219727101934663e-19,
4.11758301235953
],
[
-0.001036511797173819,
2.8687904033013054,
-0.001885243456951387
],
[
2.866202937205031,
1.4484808770431944e-19,
0.0009047423595297325
],
[
4.127666119169158,
1.5350782696449154,
8.121397280168654
],
[
1.1084360257561119,
1.1083112716690067,
4.201432857035565
],
[
1.758261827815436,
3.9792647429344012,
4.013117916760813
],
[
4.399248813964654,
4.47439501622098,
0.07931682360100423
],
[
1.6026667316465566,
4.202502536957695,
0.10999825763650449
],
[
4.621896825059603,
4.629269534933605,
4.029962680769593
],
[
3.972071023000278,
1.7583160636682098,
4.2182776210443444
],
[
1.3310840368510608,
1.263185790381631,
8.152078714204153
],
[
0.022765671652728598,
3.0240321271855524,
6.1790233247586
],
[
2.855598665041627,
5.598742826244441,
6.225518240059686
],
[
5.707567179162986,
2.7135486794170585,
2.052372213046557
],
[
2.874734185774087,
0.13883798035817,
2.0058772977454717
]
] |
[
[
5.732405874410062,
0,
0.001809484719059465
],
[
-0.002073023594347638,
5.737580806602611,
-0.003770486913902774
],
[
0,
0,
8.23335654
]
] |
[
38,
38,
38,
38,
72,
72,
72,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.731918
| 2.5782
| 0.015858
| 2
| 2
|
[
"Hf",
"O",
"Sr",
"Ti"
] |
mp-23293
|
mp-23293
|
TbCl3
|
# generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88718248
_cell_length_b 6.88718248
_cell_length_c 8.57883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.77418940
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb2 Cl6'
_cell_volume 216.99433605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24064300 0.75935700 0.25000000 1
Tb Tb1 1 0.75935700 0.24064300 0.75000000 1
Cl Cl2 1 0.84171900 0.15828100 0.06842200 1
Cl Cl3 1 0.15828100 0.84171900 0.93157800 1
Cl Cl4 1 0.40040500 0.59959500 0.75000000 1
Cl Cl5 1 0.59959500 0.40040500 0.25000000 1
Cl Cl6 1 0.84171900 0.15828100 0.43157800 1
Cl Cl7 1 0.15828100 0.84171900 0.56842200 1
|
# generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82281400
_cell_length_b 13.23326200
_cell_length_c 8.57883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb4 Cl12'
_cell_volume 433.98867211
_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 0.50000000 0.25935700 0.75000000 1.0
Tb Tb1 1 0.00000000 0.24064300 0.25000000 1.0
Tb Tb2 1 0.00000000 0.75935700 0.75000000 1.0
Tb Tb3 1 0.50000000 0.74064300 0.25000000 1.0
Cl Cl4 1 0.00000000 0.15828100 0.93157800 1.0
Cl Cl5 1 0.50000000 0.34171900 0.06842200 1.0
Cl Cl6 1 0.50000000 0.09959500 0.25000000 1.0
Cl Cl7 1 0.00000000 0.40040500 0.75000000 1.0
Cl Cl8 1 0.00000000 0.15828100 0.56842200 1.0
Cl Cl9 1 0.50000000 0.34171900 0.43157800 1.0
Cl Cl10 1 0.50000000 0.65828100 0.93157800 1.0
Cl Cl11 1 0.00000000 0.84171900 0.06842200 1.0
Cl Cl12 1 0.00000000 0.59959500 0.25000000 1.0
Cl Cl13 1 0.50000000 0.90040500 0.75000000 1.0
Cl Cl14 1 0.50000000 0.65828100 0.56842200 1.0
Cl Cl15 1 0.00000000 0.84171900 0.43157800 1.0
|
[
[
1.9114069999519727,
3.43213913265914,
6.434126250000001
],
[
1.1252514995123295e-16,
3.1844918675821106,
2.1447087500000004
],
[
-7.927377508517062e-17,
2.094573942698371,
7.9918539516300005
],
[
1.9114069999519727,
4.52205705754288,
0.5869810483700011
],
[
1.9114069999519732,
1.3179667289380548,
2.144708750000001
],
[
-2.687687014447175e-16,
5.298664271303196,
6.43412625
],
[
-7.927377508517062e-17,
2.094573942698371,
4.87639854837
],
[
1.9114069999519727,
4.52205705754288,
3.7024364516300015
]
] |
[
[
3.8228139999039463,
0,
1.0829150707464535e-15
],
[
-1.9114069999519734,
6.6166310002412505,
4.217182989637864e-16
],
[
0,
0,
8.578835
]
] |
[
65,
65,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.719991
| 3.8075
| 0.003715
| 63
| 63
|
[
"Cl",
"Tb"
] |
mp-765345
|
mp-765345
|
Li3Ni5OF11
|
# generated using pymatgen
data_Li3Ni5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12774029
_cell_length_b 5.54572815
_cell_length_c 9.09921804
_cell_angle_alpha 85.10298320
_cell_angle_beta 74.33720572
_cell_angle_gamma 118.24346264
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ni5OF11
_chemical_formula_sum 'Li3 Ni5 O1 F11'
_cell_volume 212.44360803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14353600 0.85397100 0.57367900 1
Li Li1 1 0.85082000 0.62865500 0.92823400 1
Li Li2 1 0.84359600 0.13634000 0.43970200 1
Ni Ni3 1 0.12519000 0.36622500 0.07142700 1
Ni Ni4 1 0.37077100 0.88719500 0.16828000 1
Ni Ni5 1 0.34396900 0.35581200 0.66995700 1
Ni Ni6 1 0.65349500 0.63614000 0.32787800 1
Ni Ni7 1 0.67013000 0.14285500 0.83408900 1
O O8 1 0.74193500 0.22400500 0.02802700 1
F F9 1 0.07148500 0.52566000 0.71328500 1
F F10 1 0.05671100 0.02449200 0.21870900 1
F F11 1 0.44585900 0.87128100 0.37433100 1
F F12 1 0.54657100 0.61862700 0.12891300 1
F F13 1 0.25869600 0.28176800 0.46686600 1
F F14 1 0.25092400 0.78052800 0.96966700 1
F F15 1 0.74540300 0.71265200 0.52762500 1
F F16 1 0.43508100 0.37843900 0.87113400 1
F F17 1 0.56049400 0.12933200 0.63266300 1
F F18 1 0.94103100 0.47559200 0.27992300 1
F F19 1 0.94430200 0.97043000 0.77561300 1
|
# generated using pymatgen
data_Li3Ni5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12774029
_cell_length_b 5.48952677
_cell_length_c 9.09921804
_cell_angle_alpha 70.21926262
_cell_angle_beta 74.33720572
_cell_angle_gamma 62.86869670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ni5OF11
_chemical_formula_sum 'Li3 Ni5 O1 F11'
_cell_volume 212.44360796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28956500 0.85397100 0.57367900 1.0
Li Li1 1 0.22216500 0.62865500 0.92823400 1.0
Li Li2 1 0.70725600 0.13634000 0.43970200 1.0
Ni Ni3 1 0.75896500 0.36622500 0.07142700 1.0
Ni Ni4 1 0.48357600 0.88719500 0.16828000 1.0
Ni Ni5 1 0.98815700 0.35581200 0.66995700 1.0
Ni Ni6 1 0.01735500 0.63614000 0.32787800 1.0
Ni Ni7 1 0.52727500 0.14285500 0.83408900 1.0
O O8 1 0.51793000 0.22400500 0.02802700 1.0
F F9 1 0.54582500 0.52566000 0.71328500 1.0
F F10 1 0.03221900 0.02449200 0.21870900 1.0
F F11 1 0.57457800 0.87128100 0.37433100 1.0
F F12 1 0.92794400 0.61862700 0.12891300 1.0
F F13 1 0.97692800 0.28176800 0.46686600 1.0
F F14 1 0.47039600 0.78052800 0.96966700 1.0
F F15 1 0.03275100 0.71265200 0.52762500 1.0
F F16 1 0.05664200 0.37843900 0.87113400 1.0
F F17 1 0.43116200 0.12933200 0.63266300 1.0
F F18 1 0.46543900 0.47559200 0.27992300 1.0
F F19 1 0.97387200 0.97043000 0.77561300 1.0
|
[
[
5.071231759074816,
2.6658547950857288,
5.973408382520612
],
[
5.094307947921889,
2.063893743522727,
8.936784332802773
],
[
2.559123550793121,
1.974684139451308,
4.549678600877093
],
[
2.63934284595434,
2.619268126682746,
1.4782973439325737
],
[
5.005207076428497,
4.399347427847206,
2.9156995879444176
],
[
2.492016876770737,
4.537710112468185,
7.408709198128706
],
[
5.128475163722816,
0.1675946313213494,
2.9965430074535364
],
[
2.4815159623677987,
0.10738874492093387,
7.466327369913431
],
[
4.33852367925231,
3.483836951813896,
1.374852265191982
],
[
4.228147250200865,
3.5447927335965237,
7.488975698038076
],
[
6.851127658622992,
3.5249694121884954,
3.0972281682338267
],
[
4.064073218701042,
3.5137396123964937,
4.463266838386471
],
[
0.9995182519254041,
1.1758918521312882,
1.524145936419563
],
[
0.7456143175422286,
1.1707962897204844,
4.527308365835815
],
[
3.339047233150239,
1.1635255649277372,
9.011106315962731
],
[
6.855696870016109,
3.5385886301859277,
5.849389235333192
],
[
6.709992636547281,
3.495290322899972,
8.89045030979503
],
[
3.5107781393810025,
1.1085642884675093,
5.996943397060628
],
[
3.351188502901153,
1.138746413167702,
2.8680131069126524
],
[
0.7677505716381837,
1.182864481865269,
7.277567725757928
]
] |
[
[
5.12766922053549,
0,
0.026997156558567634
],
[
2.4955989803156906,
4.6577352932396785,
1.487411105533723
],
[
0,
0,
8.895059626286999
]
] |
[
3,
3,
3,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.407899
| 0.0008
| 0.059364
| 1
| 1
|
[
"F",
"Li",
"Ni",
"O"
] |
mp-1077837
|
mp-1077837
|
LaScGe
|
# generated using pymatgen
data_LaScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73525347
_cell_length_b 8.73525347
_cell_length_c 8.73525347
_cell_angle_alpha 150.98991604
_cell_angle_beta 150.98991604
_cell_angle_gamma 41.49022682
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScGe
_chemical_formula_sum 'La2 Sc2 Ge2'
_cell_volume 156.41188455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67605400 0.67605400 0.00000000 1
La La1 1 0.32394600 0.32394600 0.00000000 1
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1
Sc Sc3 1 0.50000000 0.00000000 0.50000000 1
Ge Ge4 1 0.88061700 0.88061700 0.00000000 1
Ge Ge5 1 0.11938300 0.11938300 0.00000000 1
|
# generated using pymatgen
data_LaScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37575400
_cell_length_b 4.37575400
_cell_length_c 16.33781401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScGe
_chemical_formula_sum 'La4 Sc4 Ge4'
_cell_volume 312.82376952
_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 0.50000000 0.50000000 0.82394600 1.0
La La1 1 0.00000000 0.00000000 0.67605400 1.0
La La2 1 0.00000000 0.00000000 0.32394600 1.0
La La3 1 0.50000000 0.50000000 0.17605400 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge8 1 0.50000000 0.50000000 0.61938300 1.0
Ge Ge9 1 0.00000000 0.00000000 0.88061700 1.0
Ge Ge10 1 0.00000000 0.00000000 0.11938300 1.0
Ge Ge11 1 0.50000000 0.50000000 0.38061700 1.0
|
[
[
2.6722646151731926,
2.8575314584921596,
1.5938772826370298
],
[
1.2804737979908338,
1.369248441474647,
4.94942799065423
],
[
4.094508948161094,
2.1133899499834032,
7.091292322273405
],
[
2.1181397415790806,
1.31578756232583e-17,
-0.5479870493722236
],
[
3.480848643185266,
3.7221742351690694,
4.719305094840916
],
[
0.4718897699787611,
0.5046056647977373,
1.8240001784503403
]
] |
[
[
4.236279483158161,
0,
-1.0959740987444473
],
[
-0.28354106999413425,
4.2267798999668065,
-1.0959740979642965
],
[
0,
0,
8.73525347
]
] |
[
57,
57,
21,
21,
32,
32
] |
[
1,
1,
1
] | -0.717538
| 0
| 0
| 139
| 139
|
[
"Ge",
"La",
"Sc"
] |
mp-1218393
|
mp-1218393
|
SrCaMn2O6
|
# generated using pymatgen
data_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42953600
_cell_length_b 5.46773900
_cell_length_c 7.68299300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaMn2O6
_chemical_formula_sum 'Sr2 Ca2 Mn4 O12'
_cell_volume 228.08720852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01154900 0.24589100 0.50000000 1
Sr Sr1 1 0.51154900 0.75410900 0.50000000 1
Ca Ca2 1 0.99422700 0.24950000 0.00000000 1
Ca Ca3 1 0.49422700 0.75050000 0.00000000 1
Mn Mn4 1 0.50133200 0.25040900 0.75430900 1
Mn Mn5 1 0.00133200 0.74959100 0.24569100 1
Mn Mn6 1 0.50133200 0.25040900 0.24569100 1
Mn Mn7 1 0.00133200 0.74959100 0.75430900 1
O O8 1 0.22941700 0.48071900 0.78524600 1
O O9 1 0.72941700 0.51928100 0.21475400 1
O O10 1 0.76884400 0.02002600 0.26741400 1
O O11 1 0.26884400 0.97997400 0.73258600 1
O O12 1 0.76884400 0.02002600 0.73258600 1
O O13 1 0.26884400 0.97997400 0.26741400 1
O O14 1 0.22941700 0.48071900 0.21475400 1
O O15 1 0.72941700 0.51928100 0.78524600 1
O O16 1 0.49795000 0.18799100 0.00000000 1
O O17 1 0.99795000 0.81200900 0.00000000 1
O O18 1 0.49709000 0.29177900 0.50000000 1
O O19 1 0.99709000 0.70822100 0.50000000 1
|
# generated using pymatgen
data_SrCaMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42953600
_cell_length_b 5.46773900
_cell_length_c 7.68299300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaMn2O6
_chemical_formula_sum 'Sr2 Ca2 Mn4 O12'
_cell_volume 228.08720852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01154900 0.24589100 0.50000000 1.0
Sr Sr1 1 0.51154900 0.75410900 0.50000000 1.0
Ca Ca2 1 0.99422700 0.24950000 0.00000000 1.0
Ca Ca3 1 0.49422700 0.75050000 0.00000000 1.0
Mn Mn4 1 0.50133200 0.25040900 0.24569100 1.0
Mn Mn5 1 0.00133200 0.74959100 0.75430900 1.0
Mn Mn6 1 0.50133200 0.25040900 0.75430900 1.0
Mn Mn7 1 0.00133200 0.74959100 0.24569100 1.0
O O8 1 0.22941700 0.48071900 0.21475400 1.0
O O9 1 0.72941700 0.51928100 0.78524600 1.0
O O10 1 0.76884400 0.02002600 0.73258600 1.0
O O11 1 0.26884400 0.97997400 0.26741400 1.0
O O12 1 0.76884400 0.02002600 0.26741400 1.0
O O13 1 0.26884400 0.97997400 0.73258600 1.0
O O14 1 0.22941700 0.48071900 0.78524600 1.0
O O15 1 0.72941700 0.51928100 0.21475400 1.0
O O16 1 0.49795000 0.18799100 0.00000000 1.0
O O17 1 0.99795000 0.81200900 0.00000000 1.0
O O18 1 0.49709000 0.29177900 0.50000000 1.0
O O19 1 0.99709000 0.70822100 0.50000000 1.0
|
[
[
0.06270571126399992,
1.344467810449,
3.8414965
],
[
2.777473711264,
4.123271189551,
3.8414965000000003
],
[
5.398191288672,
1.3642008804999999,
4.140770962277808e-16
],
[
2.6834232886719995,
4.1035381195,
4.155815282227226e-16
],
[
2.722000141952,
1.369171055251,
5.795350766837
],
[
0.007232141951999749,
4.098567944749,
1.887642233163
],
[
2.722000141952,
1.369171055251,
1.887642233163
],
[
0.007232141951999749,
4.098567944749,
5.795350766837
],
[
1.2456278605119997,
2.628446024341,
6.033039521278
],
[
3.9603958605119995,
2.8392929756589997,
1.6499534787220003
],
[
4.174466176384,
0.10949694121399998,
2.054539890102
],
[
1.4596981763839998,
5.358242058786,
5.6284531098979995
],
[
4.174466176384,
0.10949694121399998,
5.6284531098979995
],
[
1.4596981763839998,
5.358242058786,
2.054539890102
],
[
1.2456278605119997,
2.628446024341,
1.6499534787220003
],
[
3.9603958605119995,
2.8392929756589997,
6.033039521278
],
[
2.7036374511999997,
1.0278857223489999,
2.284898955215478e-16
],
[
5.4184054512,
4.439853277651,
6.036442498726916e-16
],
[
2.6989680502399995,
1.595371417681,
3.8414965000000003
],
[
5.41373605024,
3.872367582319,
3.8414965000000003
]
] |
[
[
5.429536,
0,
3.3246319416276614e-16
],
[
-3.348024532461575e-16,
5.467739,
3.348024532461575e-16
],
[
0,
0,
7.682993
]
] |
[
38,
38,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.457935
| 0.601
| 0.06296
| 26
| 26
|
[
"Ca",
"Mn",
"O",
"Sr"
] |
mp-867200
|
mp-867200
|
Pm
|
# generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67522147
_cell_length_b 3.67522147
_cell_length_c 11.82574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_chemical_formula_sum Pm4
_cell_volume 138.33307440
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 0.33333300 0.66666700 0.25000000 1
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1
Pm Pm3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67522147
_cell_length_b 3.67522147
_cell_length_c 11.82574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_chemical_formula_sum Pm4
_cell_volume 138.33306130
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.33333333 0.66666667 0.25000000 1.0
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.8376110019223229,
1.060945001148766,
8.869305
],
[
0,
0,
5.91287
],
[
2.3406380523247446e-16,
2.1218900022975324,
2.9564350000000004
]
] |
[
[
3.6752220038446457,
0,
1.0411056610136796e-15
],
[
-1.837611001922323,
3.182835003446298,
2.250424104696565e-16
],
[
0,
0,
11.82574
]
] |
[
61,
61,
61,
61
] |
[
1,
1,
1
] | 0
| 0
| 0
| 194
| 194
|
[
"Pm"
] |
mp-12388
|
mp-12388
|
Er3Al3NiGe2
|
# generated using pymatgen
data_Er3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89380366
_cell_length_b 6.89380366
_cell_length_c 4.15381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Al3NiGe2
_chemical_formula_sum 'Er3 Al3 Ni1 Ge2'
_cell_volume 170.96051833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59579400 0.59579400 0.50000000 1
Er Er1 1 0.40420600 0.00000000 0.50000000 1
Er Er2 1 0.00000000 0.40420600 0.50000000 1
Al Al3 1 0.00000000 0.77139500 0.00000000 1
Al Al4 1 0.22860500 0.22860500 0.00000000 1
Al Al5 1 0.77139500 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Ge Ge7 1 0.33333300 0.66666700 0.00000000 1
Ge Ge8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Er3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89380366
_cell_length_b 6.89380366
_cell_length_c 4.15381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Al3NiGe2
_chemical_formula_sum 'Er3 Al3 Ni1 Ge2'
_cell_volume 170.96051271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59579400 0.59579400 0.50000000 1.0
Er Er1 1 0.40420600 0.00000000 0.50000000 1.0
Er Er2 1 0.00000000 0.40420600 0.50000000 1.0
Al Al3 1 0.00000000 0.77139500 0.00000000 1.0
Al Al4 1 0.22860500 0.22860500 0.00000000 1.0
Al Al5 1 0.77139500 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.076908500000001,
2.4131944180453884,
-1.3932585384022695
],
[
2.0769085000000014,
3.557014876337645,
2.053643226516938
],
[
2.0769085000000023,
5.970209294383034,
-0.6603853674974117
],
[
4.153817000000003,
5.970209294383034,
1.8709435046143286
],
[
1.7632050463719147e-15,
4.6053895986406,
4.2348805608109235
],
[
5.225305966798483e-16,
1.3648196957424332,
0.7879789151920036
],
[
2.0769085,
0,
1.2717396733234653e-16
],
[
4.153817000000002,
3.980139529588689,
-2.2646091391413922e-7
],
[
4.153817000000001,
1.9900697647943448,
3.446901716769543
]
] |
[
[
4.153817,
0,
2.5434793466469305e-16
],
[
2.285735643051763e-15,
5.970209294383034,
-3.4469021696913713
],
[
0,
0,
6.893803659999999
]
] |
[
68,
68,
68,
13,
13,
13,
28,
32,
32
] |
[
1,
1,
1
] | -0.740384
| 0
| 0
| 189
| 189
|
[
"Er",
"Al",
"Ni",
"Ge"
] |
mp-1229004
|
mp-1229004
|
AlCr4CuSe8
|
# generated using pymatgen
data_AlCr4CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47500539
_cell_length_b 7.47500539
_cell_length_c 7.47500539
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr4CuSe8
_chemical_formula_sum 'Al1 Cr4 Cu1 Se8'
_cell_volume 295.33813799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.63674900 0.12108400 0.12108400 1
Cr Cr2 1 0.12108400 0.63674900 0.12108400 1
Cr Cr3 1 0.12108400 0.12108400 0.63674900 1
Cr Cr4 1 0.12108400 0.12108400 0.12108400 1
Cu Cu5 1 0.75000000 0.75000000 0.75000000 1
Se Se6 1 0.34971900 0.88342700 0.88342700 1
Se Se7 1 0.88342700 0.34971900 0.88342700 1
Se Se8 1 0.88342700 0.88342700 0.34971900 1
Se Se9 1 0.88342700 0.88342700 0.88342700 1
Se Se10 1 0.90096600 0.36634500 0.36634500 1
Se Se11 1 0.36634500 0.90096600 0.36634500 1
Se Se12 1 0.36634500 0.36634500 0.90096600 1
Se Se13 1 0.36634500 0.36634500 0.36634500 1
|
# generated using pymatgen
data_AlCr4CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57125400
_cell_length_b 10.57125400
_cell_length_c 10.57125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr4CuSe8
_chemical_formula_sum 'Al4 Cr16 Cu4 Se32'
_cell_volume 1181.35255239
_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
Al Al0 1 0.00000000 0.00000000 0.50000000 1.0
Al Al1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.87891633 0.12108367 0.12108367 1.0
Cr Cr5 1 0.87891633 0.37891633 0.37891633 1.0
Cr Cr6 1 0.62108367 0.12108367 0.37891633 1.0
Cr Cr7 1 0.62108367 0.37891633 0.12108367 1.0
Cr Cr8 1 0.87891633 0.62108367 0.62108367 1.0
Cr Cr9 1 0.87891633 0.87891633 0.87891633 1.0
Cr Cr10 1 0.62108367 0.62108367 0.87891633 1.0
Cr Cr11 1 0.62108367 0.87891633 0.62108367 1.0
Cr Cr12 1 0.37891633 0.12108367 0.62108367 1.0
Cr Cr13 1 0.37891633 0.37891633 0.87891633 1.0
Cr Cr14 1 0.12108367 0.12108367 0.87891633 1.0
Cr Cr15 1 0.12108367 0.37891633 0.62108367 1.0
Cr Cr16 1 0.37891633 0.62108367 0.12108367 1.0
Cr Cr17 1 0.37891633 0.87891633 0.37891633 1.0
Cr Cr18 1 0.12108367 0.62108367 0.37891633 1.0
Cr Cr19 1 0.12108367 0.87891633 0.12108367 1.0
Cu Cu20 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.25000000 0.25000000 1.0
Se Se24 1 0.61657300 0.88342700 0.38342700 1.0
Se Se25 1 0.61657300 0.61657300 0.11657300 1.0
Se Se26 1 0.88342700 0.88342700 0.11657300 1.0
Se Se27 1 0.88342700 0.61657300 0.38342700 1.0
Se Se28 1 0.63365533 0.86634467 0.86634467 1.0
Se Se29 1 0.63365533 0.13365533 0.13365533 1.0
Se Se30 1 0.86634467 0.86634467 0.63365533 1.0
Se Se31 1 0.86634467 0.13365533 0.36634467 1.0
Se Se32 1 0.61657300 0.38342700 0.88342700 1.0
Se Se33 1 0.61657300 0.11657300 0.61657300 1.0
Se Se34 1 0.88342700 0.38342700 0.61657300 1.0
Se Se35 1 0.88342700 0.11657300 0.88342700 1.0
Se Se36 1 0.63365533 0.36634467 0.36634467 1.0
Se Se37 1 0.63365533 0.63365533 0.63365533 1.0
Se Se38 1 0.86634467 0.36634467 0.13365533 1.0
Se Se39 1 0.86634467 0.63365533 0.86634467 1.0
Se Se40 1 0.11657300 0.88342700 0.88342700 1.0
Se Se41 1 0.11657300 0.61657300 0.61657300 1.0
Se Se42 1 0.38342700 0.88342700 0.61657300 1.0
Se Se43 1 0.38342700 0.61657300 0.88342700 1.0
Se Se44 1 0.13365533 0.86634467 0.36634467 1.0
Se Se45 1 0.13365533 0.13365533 0.63365533 1.0
Se Se46 1 0.36634467 0.86634467 0.13365533 1.0
Se Se47 1 0.36634467 0.13365533 0.86634467 1.0
Se Se48 1 0.11657300 0.38342700 0.38342700 1.0
Se Se49 1 0.11657300 0.11657300 0.11657300 1.0
Se Se50 1 0.38342700 0.38342700 0.11657300 1.0
Se Se51 1 0.38342700 0.11657300 0.38342700 1.0
Se Se52 1 0.13365533 0.36634467 0.86634467 1.0
Se Se53 1 0.13365533 0.63365533 0.13365533 1.0
Se Se54 1 0.36634467 0.36634467 0.63365533 1.0
Se Se55 1 0.36634467 0.63365533 0.36634467 1.0
|
[
[
4.315696374110404,
3.051658171675661,
7.475005389999999
],
[
7.5862756622397995,
5.364302387232971,
9.285208757782824
],
[
7.5862756622397995,
5.364302387232971,
13.139807412217174
],
[
6.47354887686198,
2.2170357650387107,
11.212508084999998
],
[
4.248095306106338,
5.364302387232972,
11.212508084999998
],
[
2.1578481870552038,
1.5258290858378292,
3.737502694999998
],
[
1.0061873468383453,
0.7114818960934929,
5.73223778334306
],
[
1.0061873468383453,
0.7114818960934929,
1.7427676066569404
],
[
2.1578481870552015,
3.9688706550708392,
3.7375026949999977
],
[
4.461169867488917,
0.7114818960934908,
3.737502694999997
],
[
5.469331645418417,
3.8673969175462815,
5.476857961696402
],
[
5.469331645418417,
3.8673969175462815,
9.473152818303594
],
[
4.3157006898067785,
0.6044358307474528,
7.47500539
],
[
2.0084387785834985,
3.867396917546283,
7.475005389999999
]
] |
[
[
6.473544561165606,
0,
3.7375026949999994
],
[
2.1578481870552007,
6.103316343351325,
3.737502694999999
],
[
0,
0,
7.47500539
]
] |
[
13,
24,
24,
24,
24,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.841807
| 0
| 0
| 216
| 216
|
[
"Al",
"Cr",
"Cu",
"Se"
] |
mp-1210351
|
mp-1210351
|
Na3YbBr6
|
# generated using pymatgen
data_Na3YbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91213400
_cell_length_b 7.61293500
_cell_length_c 12.75926869
_cell_angle_alpha 53.48711016
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YbBr6
_chemical_formula_sum 'Na6 Yb2 Br12'
_cell_volume 617.70049257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.07088500 0.73626400 0.75854500 1
Na Na3 1 0.92911500 0.26373600 0.24145500 1
Na Na4 1 0.57088500 0.26373600 0.74145500 1
Na Na5 1 0.42911500 0.73626400 0.25854500 1
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1
Yb Yb7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80696500 0.73649300 0.58755800 1
Br Br9 1 0.19303500 0.26350700 0.41244200 1
Br Br10 1 0.30696500 0.26350700 0.91244200 1
Br Br11 1 0.69303500 0.73649300 0.08755800 1
Br Br12 1 0.41953100 0.90561500 0.74636000 1
Br Br13 1 0.58046900 0.09438500 0.25364000 1
Br Br14 1 0.91953100 0.09438500 0.75364000 1
Br Br15 1 0.08046900 0.90561500 0.24636000 1
Br Br16 1 0.31861500 0.61410700 0.57134700 1
Br Br17 1 0.68138500 0.38589300 0.42865300 1
Br Br18 1 0.81861500 0.38589300 0.92865300 1
Br Br19 1 0.18138500 0.61410700 0.07134700 1
|
# generated using pymatgen
data_Na3YbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61293500
_cell_length_b 7.91213400
_cell_length_c 12.75926869
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.51288984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3YbBr6
_chemical_formula_sum 'Na6 Yb2 Br12'
_cell_volume 617.70049267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.26373600 0.92911500 0.75854500 1.0
Na Na3 1 0.73626400 0.07088500 0.24145500 1.0
Na Na4 1 0.73626400 0.42911500 0.74145500 1.0
Na Na5 1 0.26373600 0.57088500 0.25854500 1.0
Yb Yb6 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.26350700 0.19303500 0.58755800 1.0
Br Br9 1 0.73649300 0.80696500 0.41244200 1.0
Br Br10 1 0.73649300 0.69303500 0.91244200 1.0
Br Br11 1 0.26350700 0.30696500 0.08755800 1.0
Br Br12 1 0.09438500 0.58046900 0.74636000 1.0
Br Br13 1 0.90561500 0.41953100 0.25364000 1.0
Br Br14 1 0.90561500 0.08046900 0.75364000 1.0
Br Br15 1 0.09438500 0.91953100 0.24636000 1.0
Br Br16 1 0.38589300 0.68138500 0.57134700 1.0
Br Br17 1 0.61410700 0.31861500 0.42865300 1.0
Br Br18 1 0.61410700 0.18138500 0.92865300 1.0
Br Br19 1 0.38589300 0.81861500 0.07134700 1.0
|
[
[
3.8064594243290397,
3.956067,
0.007840885975492953
],
[
1.6904075580766077e-15,
3.168599629074924e-32,
5.127469879060851
],
[
3.7669407625856564,
0.5608516185900001,
2.483865961194571
],
[
3.8459780860724244,
7.35128238141,
7.786755568878119
],
[
0.03951866174338509,
4.516918618590001,
2.651444803841774
],
[
7.5734001869146965,
3.395215381410001,
7.619176726230916
],
[
3.8064594243290397,
3.956067,
5.135310765036345
],
[
0,
0,
0
],
[
2.4669739658265,
6.3848152133100005,
4.2346495576017205
],
[
5.145944882831581,
1.52731878669,
6.0359719724709695
],
[
1.3394854585025413,
2.42874821331,
0.9006612074346234
],
[
6.273433390155539,
5.4833857866899995,
9.369960322638066
],
[
4.963432766353853,
3.3193854891540004,
2.611287043517733
],
[
2.649486082304228,
4.592748510846001,
7.6593344865549575
],
[
6.455945506633268,
7.275452489154,
2.539705493469598
],
[
1.1569733420248132,
0.636681510846,
7.730916036603094
],
[
1.4118462521590354,
2.52092457441,
4.39871893947354
],
[
6.201072596499045,
5.391209425590001,
5.8719025905991495
],
[
2.394613172170004,
6.4769915744099995,
0.7365918255628048
],
[
5.218305676488076,
1.4351424255899998,
9.534029704509887
]
] |
[
[
7.61291884865808,
0,
0.01568177195098531
],
[
-4.844784788762472e-16,
7.912134,
4.844784788762472e-16
],
[
0,
0,
10.254939758121704
]
] |
[
11,
11,
11,
11,
11,
11,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.795199
| 0.0094
| 0.048785
| 14
| 14
|
[
"Br",
"Na",
"Yb"
] |
mp-1226103
|
mp-1226103
|
Co4B
|
# generated using pymatgen
data_Co4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67790000
_cell_length_b 4.37115000
_cell_length_c 5.03944634
_cell_angle_alpha 89.22471566
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4B
_chemical_formula_sum 'Co12 B3'
_cell_volume 147.08848907
_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
Co Co0 1 0.18505700 0.65676600 0.30728800 1
Co Co1 1 0.81298800 0.84492200 0.82605500 1
Co Co2 1 0.69403300 0.34737300 0.68448600 1
Co Co3 1 0.31083900 0.15494800 0.18532700 1
Co Co4 1 0.30596700 0.34737300 0.68448600 1
Co Co5 1 0.68916100 0.15494800 0.18532700 1
Co Co6 1 0.81494300 0.65676600 0.30728800 1
Co Co7 1 0.18701200 0.84492200 0.82605500 1
Co Co8 1 0.00000000 0.13621200 0.46018100 1
Co Co9 1 0.00000000 0.33531600 0.97763900 1
Co Co10 1 0.50000000 0.86066300 0.53187500 1
Co Co11 1 0.50000000 0.63982300 0.02644300 1
B B12 1 0.00000000 0.56546100 0.62144100 1
B B13 1 0.50000000 0.06797500 0.88199200 1
B B14 1 0.50000000 0.43653200 0.38411500 1
|
# generated using pymatgen
data_Co4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37115000
_cell_length_b 6.67790000
_cell_length_c 5.03944634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.77528434
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4B
_chemical_formula_sum 'Co12 B3'
_cell_volume 147.08848902
_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
Co Co0 1 0.34323400 0.81494300 0.30728800 1.0
Co Co1 1 0.15507800 0.18701200 0.82605500 1.0
Co Co2 1 0.65262700 0.30596700 0.68448600 1.0
Co Co3 1 0.84505200 0.68916100 0.18532700 1.0
Co Co4 1 0.65262700 0.69403300 0.68448600 1.0
Co Co5 1 0.84505200 0.31083900 0.18532700 1.0
Co Co6 1 0.34323400 0.18505700 0.30728800 1.0
Co Co7 1 0.15507800 0.81298800 0.82605500 1.0
Co Co8 1 0.86378800 0.00000000 0.46018100 1.0
Co Co9 1 0.66468400 0.00000000 0.97763900 1.0
Co Co10 1 0.13933700 0.50000000 0.53187500 1.0
Co Co11 1 0.36017700 0.50000000 0.02644300 1.0
B B12 1 0.43453900 0.00000000 0.62144100 1.0
B B13 1 0.93202500 0.50000000 0.88199200 1.0
B B14 1 0.56346800 0.50000000 0.38411500 1.0
|
[
[
1.4793739450001244,
1.548419622075971,
5.4421078597
],
[
0.6215421614786151,
4.162478752551243,
1.2488474348
],
[
2.806056779780287,
3.449114685364522,
2.0432170293000005
],
[
3.681211972350612,
0.9338599727307071,
4.6021482419
],
[
2.806056779780287,
3.4491146853645223,
4.634682970700001
],
[
3.681211972350612,
0.933859972730707,
2.0757517581
],
[
1.4793739450001244,
1.5484196220759714,
1.2357921403000005
],
[
0.6215421614786151,
4.162478752551243,
5.429052565200001
],
[
3.7443680942380784,
2.318845155380433,
6.6779
],
[
2.8387702186083814,
4.926308254493279,
6.677900000000001
],
[
0.5727954351263732,
2.680110145829506,
3.33895
],
[
1.5725845982697968,
0.13324588030302162,
3.33895
],
[
1.8570603310312341,
3.131431876163448,
6.6779
],
[
4.013879808380647,
4.444344456386289,
3.3389500000000005
],
[
2.436811114635156,
1.9355497225199543,
3.3389500000000005
]
] |
[
[
4.37115,
0,
2.6765574280464765e-16
],
[
-0.06818799985640814,
5.038984998034324,
3.0857709148779217e-16
],
[
0,
0,
6.6779
]
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5
] |
[
1,
1,
1
] | -0.104126
| 0
| 0.056705
| 6
| 6
|
[
"B",
"Co"
] |
mp-1094882
|
mp-1094882
|
MgZr
|
# generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05796802
_cell_length_b 3.05796802
_cell_length_c 5.53154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000053
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg1 Zr1'
_cell_volume 44.79640831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05796802
_cell_length_b 3.05796802
_cell_length_c 5.53154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg1 Zr1'
_cell_volume 44.79640842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.763216239264711e-15,
1.7655186642347591,
2.7657740000000004
]
] |
[
[
3.0579679955027808,
0,
8.662518313141813e-16
],
[
-1.5289839977513922,
2.648277996352138,
1.872465373793985e-16
],
[
0,
0,
5.531548
]
] |
[
12,
40
] |
[
1,
1,
1
] | 0.063183
| 0
| 0.073917
| 187
| 187
|
[
"Mg",
"Zr"
] |
mp-753328
|
mp-753328
|
Li5Mn3(CoO5)2
|
# generated using pymatgen
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23982100
_cell_length_b 5.25062861
_cell_length_c 7.71986622
_cell_angle_alpha 104.54293437
_cell_angle_beta 107.95901249
_cell_angle_gamma 99.37397549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn3(CoO5)2
_chemical_formula_sum 'Li5 Mn3 Co2 O10'
_cell_volume 188.79265952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09025400 0.78429400 0.58834400 1
Li Li1 1 0.72069500 0.60555600 0.21774100 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.27930500 0.39444400 0.78225900 1
Li Li4 1 0.90974600 0.21570600 0.41165600 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.10702000 0.30447700 0.10374400 1
Mn Mn7 1 0.89298000 0.69552300 0.89625600 1
Co Co8 1 0.29286500 0.90588500 0.31498700 1
Co Co9 1 0.70713500 0.09411500 0.68501300 1
O O10 1 0.90655800 0.92750300 0.14497900 1
O O11 1 0.28386000 0.68305500 0.04776300 1
O O12 1 0.68872100 0.86857400 0.45672800 1
O O13 1 0.52701200 0.76069500 0.77091600 1
O O14 1 0.11067400 0.54453000 0.33702200 1
O O15 1 0.88932600 0.45547000 0.66297800 1
O O16 1 0.47298800 0.23930500 0.22908400 1
O O17 1 0.31127900 0.13142600 0.54327200 1
O O18 1 0.71614000 0.31694500 0.95223700 1
O O19 1 0.09344200 0.07249700 0.85502100 1
|
# generated using pymatgen
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23982100
_cell_length_b 5.25062861
_cell_length_c 7.71986622
_cell_angle_alpha 104.54293437
_cell_angle_beta 107.95901249
_cell_angle_gamma 99.37397549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn3(CoO5)2
_chemical_formula_sum 'Li5 Mn3 Co2 O10'
_cell_volume 188.79265965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09025400 0.78429400 0.58834400 1.0
Li Li1 1 0.72069500 0.60555600 0.21774100 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.27930500 0.39444400 0.78225900 1.0
Li Li4 1 0.90974600 0.21570600 0.41165600 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.10702000 0.30447700 0.10374400 1.0
Mn Mn7 1 0.89298000 0.69552300 0.89625600 1.0
Co Co8 1 0.29286500 0.90588500 0.31498700 1.0
Co Co9 1 0.70713500 0.09411500 0.68501300 1.0
O O10 1 0.90655800 0.92750300 0.14497900 1.0
O O11 1 0.28386000 0.68305500 0.04776300 1.0
O O12 1 0.68872100 0.86857400 0.45672800 1.0
O O13 1 0.52701200 0.76069500 0.77091600 1.0
O O14 1 0.11067400 0.54453000 0.33702200 1.0
O O15 1 0.88932600 0.45547000 0.66297800 1.0
O O16 1 0.47298800 0.23930500 0.22908400 1.0
O O17 1 0.31127900 0.13142600 0.54327200 1.0
O O18 1 0.71614000 0.31694500 0.95223700 1.0
O O19 1 0.09344200 0.07249700 0.85502100 1.0
|
[
[
-0.5903868528576928,
3.847960657717365,
3.362058793769252
],
[
2.7891325785786627,
2.9710231928902893,
-0.2818460346957461
],
[
1.8290790536088588,
2.4531366156807044,
2.3928882880018265
],
[
0.8690255286390547,
1.9352500384711195,
5.0676226106994
],
[
4.24854496007541,
1.0583125736440442,
1.423717782234401
],
[
2.4922614744106286,
0,
-0.8078141934744706
],
[
0.12959605810593006,
1.4938473546652276,
0.22654412299438131
],
[
3.528562049111787,
3.4124258766961812,
4.559232453009272
],
[
0.2582582988705148,
4.44451932619183,
0.7641222176549489
],
[
3.399899808347202,
0.46175390516957904,
4.021654358348703
],
[
3.2885517857556934,
4.550583140907401,
-1.5683191258015186
],
[
0.5089265473708964,
3.351254462047567,
-0.9904698575859825
],
[
2.280899613904172,
4.261461365656504,
1.2679806927616046
],
[
1.6179443051205842,
3.732177515730467,
4.096965953465109
],
[
-0.17058835436053157,
2.671612962673228,
1.7050149887996289
],
[
3.828746461578249,
2.234660268688181,
3.080761587204024
],
[
2.040213802097134,
1.174095715630942,
0.6888106225385446
],
[
1.3772584933135452,
0.6448118657049045,
3.517795883242048
],
[
3.1492315598468212,
1.5550187693138415,
5.776246433589635
],
[
0.3696063214620241,
0.35569009045400807,
6.354095701805171
]
] |
[
[
4.984522948821257,
0,
-1.6156283869489412
],
[
-1.3263648416035396,
4.906273231361409,
-1.3184612570474061
],
[
0,
0,
7.71986622
]
] |
[
3,
3,
3,
3,
3,
25,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.918445
| 0.0011
| 0.078473
| 2
| 2
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-4953
|
mp-4953
|
CdGeAs2
|
# generated using pymatgen
data_CdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16344965
_cell_length_b 7.16344965
_cell_length_c 7.16344965
_cell_angle_alpha 129.88333203
_cell_angle_beta 129.88333203
_cell_angle_gamma 73.59334652
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeAs2
_chemical_formula_sum 'Cd2 Ge2 As4'
_cell_volume 211.21404078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.25000000 0.75000000 0.50000000 1
Cd Cd1 1 0.50000000 0.50000000 0.00000000 1
Ge Ge2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.65250500 0.12500000 0.02750500 1
As As5 1 0.37500000 0.34749500 0.47249500 1
As As6 1 0.09749500 0.62500000 0.97249500 1
As As7 1 0.87500000 0.90250500 0.52750500 1
|
# generated using pymatgen
data_CdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06802600
_cell_length_b 6.06802600
_cell_length_c 11.47249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeAs2
_chemical_formula_sum 'Cd4 Ge4 As8'
_cell_volume 422.42808160
_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
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.75000000 1.0
As As8 1 0.25000000 0.77750500 0.87500000 1.0
As As9 1 0.77750500 0.75000000 0.12500000 1.0
As As10 1 0.75000000 0.22249500 0.87500000 1.0
As As11 1 0.22249500 0.25000000 0.12500000 1.0
As As12 1 0.75000000 0.27750500 0.37500000 1.0
As As13 1 0.27750500 0.25000000 0.62500000 1.0
As As14 1 0.25000000 0.72249500 0.37500000 1.0
As As15 1 0.72249500 0.75000000 0.62500000 1.0
|
[
[
0.47300328624738674,
4.022954771776509,
1.0116684040159152
],
[
2.1476306706270036,
2.681969847851006,
-2.5700564209161607
],
[
3.8222580550066207,
1.340984923925503,
1.0116684041517625
],
[
0,
0,
0
],
[
2.835730172294073,
3.352462309813757,
2.089327309501236
],
[
0.9768602830850108,
4.8409823950695445,
-1.49239751557416
],
[
0.38571583364643247,
0.6704924619627515,
4.800762534124522
],
[
4.3922163934824985,
1.8639422245579698,
-1.351018711716241
]
] |
[
[
5.496885439386237,
0,
-2.570056420780313
],
[
-1.2016240981322301,
5.363939695702012,
-2.5700564210520085
],
[
0,
0,
7.16344965
]
] |
[
48,
48,
32,
32,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.091159
| 0.4228
| 0
| 122
| 122
|
[
"Cd",
"Ge",
"As"
] |
mp-1103982
|
mp-1103982
|
Lu2CdSe4
|
# generated using pymatgen
data_Lu2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23277779
_cell_length_b 8.23277779
_cell_length_c 8.23277779
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CdSe4
_chemical_formula_sum 'Lu4 Cd2 Se8'
_cell_volume 394.57010931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.12500000 0.62500000 0.62500000 1
Lu Lu1 1 0.62500000 0.12500000 0.62500000 1
Lu Lu2 1 0.62500000 0.62500000 0.12500000 1
Lu Lu3 1 0.62500000 0.62500000 0.62500000 1
Cd Cd4 1 0.25000000 0.25000000 0.25000000 1
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.85071500 0.38309500 0.38309500 1
Se Se7 1 0.38309500 0.85071500 0.38309500 1
Se Se8 1 0.38309500 0.38309500 0.85071500 1
Se Se9 1 0.38309500 0.38309500 0.38309500 1
Se Se10 1 0.39928500 0.86690500 0.86690500 1
Se Se11 1 0.86690500 0.39928500 0.86690500 1
Se Se12 1 0.86690500 0.86690500 0.39928500 1
Se Se13 1 0.86690500 0.86690500 0.86690500 1
|
# generated using pymatgen
data_Lu2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64290601
_cell_length_b 11.64290601
_cell_length_c 11.64290601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CdSe4
_chemical_formula_sum 'Lu16 Cd8 Se32'
_cell_volume 1578.28043994
_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 0.37500000 0.62500000 0.87500000 1.0
Lu Lu1 1 0.37500000 0.37500000 0.12500000 1.0
Lu Lu2 1 0.12500000 0.87500000 0.87500000 1.0
Lu Lu3 1 0.12500000 0.12500000 0.12500000 1.0
Lu Lu4 1 0.37500000 0.12500000 0.37500000 1.0
Lu Lu5 1 0.37500000 0.87500000 0.62500000 1.0
Lu Lu6 1 0.12500000 0.37500000 0.37500000 1.0
Lu Lu7 1 0.12500000 0.62500000 0.62500000 1.0
Lu Lu8 1 0.87500000 0.62500000 0.37500000 1.0
Lu Lu9 1 0.87500000 0.37500000 0.62500000 1.0
Lu Lu10 1 0.62500000 0.87500000 0.37500000 1.0
Lu Lu11 1 0.62500000 0.12500000 0.62500000 1.0
Lu Lu12 1 0.87500000 0.12500000 0.87500000 1.0
Lu Lu13 1 0.87500000 0.87500000 0.12500000 1.0
Lu Lu14 1 0.62500000 0.37500000 0.87500000 1.0
Lu Lu15 1 0.62500000 0.62500000 0.12500000 1.0
Cd Cd16 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd17 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd18 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd19 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd20 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd21 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd22 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.11690500 0.88309500 0.11690500 1.0
Se Se25 1 0.11690500 0.11690500 0.88309500 1.0
Se Se26 1 0.38309500 0.61690500 0.11690500 1.0
Se Se27 1 0.38309500 0.38309500 0.88309500 1.0
Se Se28 1 0.13309500 0.36690500 0.13309500 1.0
Se Se29 1 0.13309500 0.13309500 0.36690500 1.0
Se Se30 1 0.36690500 0.13309500 0.13309500 1.0
Se Se31 1 0.36690500 0.36690500 0.36690500 1.0
Se Se32 1 0.11690500 0.38309500 0.61690500 1.0
Se Se33 1 0.11690500 0.61690500 0.38309500 1.0
Se Se34 1 0.38309500 0.11690500 0.61690500 1.0
Se Se35 1 0.38309500 0.88309500 0.38309500 1.0
Se Se36 1 0.13309500 0.86690500 0.63309500 1.0
Se Se37 1 0.13309500 0.63309500 0.86690500 1.0
Se Se38 1 0.36690500 0.63309500 0.63309500 1.0
Se Se39 1 0.36690500 0.86690500 0.86690500 1.0
Se Se40 1 0.61690500 0.88309500 0.61690500 1.0
Se Se41 1 0.61690500 0.11690500 0.38309500 1.0
Se Se42 1 0.88309500 0.61690500 0.61690500 1.0
Se Se43 1 0.88309500 0.38309500 0.38309500 1.0
Se Se44 1 0.63309500 0.36690500 0.63309500 1.0
Se Se45 1 0.63309500 0.13309500 0.86690500 1.0
Se Se46 1 0.86690500 0.13309500 0.63309500 1.0
Se Se47 1 0.86690500 0.36690500 0.86690500 1.0
Se Se48 1 0.61690500 0.38309500 0.11690500 1.0
Se Se49 1 0.61690500 0.61690500 0.88309500 1.0
Se Se50 1 0.88309500 0.11690500 0.11690500 1.0
Se Se51 1 0.88309500 0.88309500 0.88309500 1.0
Se Se52 1 0.63309500 0.86690500 0.13309500 1.0
Se Se53 1 0.63309500 0.63309500 0.36690500 1.0
Se Se54 1 0.86690500 0.63309500 0.13309500 1.0
Se Se55 1 0.86690500 0.86690500 0.36690500 1.0
|
[
[
3.564897354926156,
2.5207630939022714,
10.290972237500002
],
[
3.564897354926156,
2.5207630939022714,
6.1745833425
],
[
4.753196473234874,
5.88178055243863,
8.23277779
],
[
7.129794709852309,
2.5207630939022714,
8.23277779
],
[
7.129794709852311,
5.04152618780454,
12.349166685
],
[
0,
0,
0
],
[
5.864541340641918,
4.146856950516748,
6.3078720149201
],
[
5.86454134064192,
4.146856950516746,
10.1576835650799
],
[
4.7531964732348735,
1.0034989825952014,
8.23277779
],
[
2.530506738420783,
4.146856950516745,
8.23277779
],
[
1.2652533692103913,
0.8946692372877953,
6.0412946700799015
],
[
1.2652533692103913,
0.8946692372877953,
2.1914831199201026
],
[
2.3765982366174376,
4.03802720520934,
4.116388895000002
],
[
4.599287971431529,
0.8946692372877961,
4.116388895000003
]
] |
[
[
7.129794709852309,
0,
4.116388894999999
],
[
2.3765982366174376,
6.722034917072718,
4.116388894999998
],
[
0,
0,
8.23277779
]
] |
[
71,
71,
71,
71,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.764592
| 0.7033
| 0.00293
| 227
| 227
|
[
"Cd",
"Lu",
"Se"
] |
mp-1184007
|
mp-1184007
|
Ce2MgIn
|
# generated using pymatgen
data_Ce2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37138676
_cell_length_b 5.37138676
_cell_length_c 5.37138676
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgIn
_chemical_formula_sum 'Ce2 Mg1 In1'
_cell_volume 109.58327469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59628800
_cell_length_b 7.59628800
_cell_length_c 7.59628800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgIn
_chemical_formula_sum 'Ce8 Mg4 In4'
_cell_volume 438.33309957
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.75000000 0.25000000 0.75000000 1.0
Ce Ce2 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce3 1 0.75000000 0.75000000 0.25000000 1.0
Ce Ce4 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce5 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce6 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce7 1 0.25000000 0.75000000 0.75000000 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
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.550585795903796,
1.0964297310951148,
2.685693380000001
],
[
4.651757387711387,
3.289289193285342,
8.05708014
],
[
0,
0,
0
],
[
3.1011715918075917,
2.1928594621902286,
5.37138676
]
] |
[
[
4.651757387711388,
0,
2.6856933799999996
],
[
1.5505857959037945,
4.3857189243804555,
2.68569338
],
[
0,
0,
5.371386759999999
]
] |
[
58,
58,
12,
49
] |
[
1,
1,
1
] | -0.121306
| 0
| 0.063051
| 225
| 225
|
[
"Ce",
"In",
"Mg"
] |
mp-1188645
|
mp-1188645
|
Y2S3
|
# generated using pymatgen
data_Y2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88697000
_cell_length_b 10.51227500
_cell_length_c 10.69305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2S3
_chemical_formula_sum 'Y8 S12'
_cell_volume 436.92762062
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.18746600 0.49229500 1
Y Y1 1 0.25000000 0.31253400 0.99229500 1
Y Y2 1 0.75000000 0.81253400 0.50770500 1
Y Y3 1 0.75000000 0.68746600 0.00770500 1
Y Y4 1 0.75000000 0.49508300 0.69186300 1
Y Y5 1 0.75000000 0.00491700 0.19186300 1
Y Y6 1 0.25000000 0.50491700 0.30813700 1
Y Y7 1 0.25000000 0.99508300 0.80813700 1
S S8 1 0.25000000 0.62658000 0.54516000 1
S S9 1 0.25000000 0.87342000 0.04516000 1
S S10 1 0.75000000 0.37342000 0.45484000 1
S S11 1 0.75000000 0.12658000 0.95484000 1
S S12 1 0.75000000 0.05418000 0.61952300 1
S S13 1 0.75000000 0.44582000 0.11952300 1
S S14 1 0.25000000 0.94582000 0.38047700 1
S S15 1 0.25000000 0.55418000 0.88047700 1
S S16 1 0.25000000 0.30335800 0.72907100 1
S S17 1 0.25000000 0.19664200 0.22907100 1
S S18 1 0.75000000 0.69664200 0.27092900 1
S S19 1 0.75000000 0.80335800 0.77092900 1
|
# generated using pymatgen
data_Y2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88697000
_cell_length_b 10.51227500
_cell_length_c 10.69305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2S3
_chemical_formula_sum 'Y8 S12'
_cell_volume 436.92762062
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.18746600 0.49229500 1.0
Y Y1 1 0.25000000 0.31253400 0.99229500 1.0
Y Y2 1 0.75000000 0.81253400 0.50770500 1.0
Y Y3 1 0.75000000 0.68746600 0.00770500 1.0
Y Y4 1 0.75000000 0.49508300 0.69186300 1.0
Y Y5 1 0.75000000 0.00491700 0.19186300 1.0
Y Y6 1 0.25000000 0.50491700 0.30813700 1.0
Y Y7 1 0.25000000 0.99508300 0.80813700 1.0
S S8 1 0.25000000 0.62658000 0.54516000 1.0
S S9 1 0.25000000 0.87342000 0.04516000 1.0
S S10 1 0.75000000 0.37342000 0.45484000 1.0
S S11 1 0.75000000 0.12658000 0.95484000 1.0
S S12 1 0.75000000 0.05418000 0.61952300 1.0
S S13 1 0.75000000 0.44582000 0.11952300 1.0
S S14 1 0.25000000 0.94582000 0.38047700 1.0
S S15 1 0.25000000 0.55418000 0.88047700 1.0
S S16 1 0.25000000 0.30335800 0.72907100 1.0
S S17 1 0.25000000 0.19664200 0.22907100 1.0
S S18 1 0.75000000 0.69664200 0.27092900 1.0
S S19 1 0.75000000 0.80335800 0.77092900 1.0
|
[
[
0.9717424999999998,
1.97069414515,
5.26413504975
],
[
0.9717424999999997,
3.28544335485,
10.61066004975
],
[
2.9152274999999994,
8.54158085485,
5.42891495025
],
[
2.9152274999999994,
7.226831645150001,
0.08238995025000062
],
[
2.9152274999999994,
5.204448643825001,
7.39812565215
],
[
2.9152275,
0.051688856175000006,
2.0516006521500003
],
[
0.9717424999999996,
5.307826356175,
3.2949243478500003
],
[
0.9717424999999993,
10.460586143825001,
8.641449347850001
],
[
0.9717424999999995,
6.5867812695,
5.829423138
],
[
0.9717424999999994,
9.1816312305,
0.4828981380000006
],
[
2.9152274999999994,
3.9254937305,
4.863626862
],
[
2.9152275,
1.3306437695,
10.210151862
],
[
2.9152275,
0.5695550595000001,
6.62459041515
],
[
2.9152274999999994,
4.6865824405000005,
1.2780654151500004
],
[
0.9717424999999994,
9.9427199405,
4.06845958485
],
[
0.9717424999999996,
5.8256925595,
9.41498458485
],
[
0.9717424999999997,
3.1889827194500002,
7.79599265655
],
[
0.9717424999999998,
2.06715478055,
2.44946765655
],
[
2.9152274999999994,
7.3232922805500005,
2.89705734345
],
[
2.9152274999999994,
8.44512021945,
8.24358234345
]
] |
[
[
3.88697,
0,
2.3800826844408937e-16
],
[
-6.436911965253372e-16,
10.512275,
6.436911965253372e-16
],
[
0,
0,
10.69305
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.365982
| 0.6665
| 0.010058
| 62
| 62
|
[
"S",
"Y"
] |
mp-30853
|
mp-30853
|
Tl2Pt3
|
# generated using pymatgen
data_Tl2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73520592
_cell_length_b 5.73520592
_cell_length_c 14.25910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999908
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pt3
_chemical_formula_sum 'Tl8 Pt12'
_cell_volume 406.18227209
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.25000000 1
Tl Tl1 1 0.00000000 0.00000000 0.75000000 1
Tl Tl2 1 0.33333300 0.66666700 0.25000000 1
Tl Tl3 1 0.66666700 0.33333300 0.75000000 1
Tl Tl4 1 0.33333300 0.66666700 0.58933000 1
Tl Tl5 1 0.66666700 0.33333300 0.08933000 1
Tl Tl6 1 0.66666700 0.33333300 0.41067000 1
Tl Tl7 1 0.33333300 0.66666700 0.91067000 1
Pt Pt8 1 0.16539900 0.33079800 0.41277100 1
Pt Pt9 1 0.16539900 0.83460100 0.41277100 1
Pt Pt10 1 0.66920200 0.83460100 0.41277100 1
Pt Pt11 1 0.83460100 0.16539900 0.91277100 1
Pt Pt12 1 0.33079800 0.16539900 0.91277100 1
Pt Pt13 1 0.83460100 0.66920200 0.91277100 1
Pt Pt14 1 0.83460100 0.66920200 0.58722900 1
Pt Pt15 1 0.83460100 0.16539900 0.58722900 1
Pt Pt16 1 0.33079800 0.16539900 0.58722900 1
Pt Pt17 1 0.16539900 0.83460100 0.08722900 1
Pt Pt18 1 0.66920200 0.83460100 0.08722900 1
Pt Pt19 1 0.16539900 0.33079800 0.08722900 1
|
# generated using pymatgen
data_Tl2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73520592
_cell_length_b 5.73520592
_cell_length_c 14.25910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pt3
_chemical_formula_sum 'Tl8 Pt12'
_cell_volume 406.18226828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl2 1 0.33333333 0.66666667 0.25000000 1.0
Tl Tl3 1 0.66666667 0.33333333 0.75000000 1.0
Tl Tl4 1 0.33333333 0.66666667 0.58933000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.08933000 1.0
Tl Tl6 1 0.66666667 0.33333333 0.41067000 1.0
Tl Tl7 1 0.33333333 0.66666667 0.91067000 1.0
Pt Pt8 1 0.16539900 0.33079800 0.41277100 1.0
Pt Pt9 1 0.16539900 0.83460100 0.41277100 1.0
Pt Pt10 1 0.66920200 0.83460100 0.41277100 1.0
Pt Pt11 1 0.83460100 0.16539900 0.91277100 1.0
Pt Pt12 1 0.33079800 0.16539900 0.91277100 1.0
Pt Pt13 1 0.83460100 0.66920200 0.91277100 1.0
Pt Pt14 1 0.83460100 0.66920200 0.58722900 1.0
Pt Pt15 1 0.83460100 0.16539900 0.58722900 1.0
Pt Pt16 1 0.33079800 0.16539900 0.58722900 1.0
Pt Pt17 1 0.16539900 0.83460100 0.08722900 1.0
Pt Pt18 1 0.66920200 0.83460100 0.08722900 1.0
Pt Pt19 1 0.16539900 0.33079800 0.08722900 1.0
|
[
[
0,
0,
10.694329499999998
],
[
0,
0,
3.5647765000000016
],
[
2.8676029998763,
1.6556113332107705,
10.6943295
],
[
-6.421552177976822e-17,
3.3112226664215414,
3.5647765000000007
],
[
2.8676029998763,
1.6556113332107705,
5.855787061020001
],
[
-6.421552177976822e-17,
3.3112226664215414,
12.98534006102
],
[
-6.421552177976822e-17,
3.3112226664215414,
8.40331893898
],
[
2.8676029998763,
1.6556113332107705,
1.273765938980003
],
[
4.3123099940229785,
0.8215093767051845,
8.373360557274001
],
[
2.8676029998763,
3.3238152462219417,
8.373360557274001
],
[
1.4228960057296203,
0.8215093767051851,
8.373360557274
],
[
-6.385129029683225e-16,
1.6430187534103684,
1.2438075572740004
],
[
1.4447069941466804,
4.145324622927127,
1.2438075572740013
],
[
-1.444706994146679,
4.145324622927126,
1.2438075572740022
],
[
-1.444706994146679,
4.145324622927126,
5.885745442726002
],
[
-6.385129029683225e-16,
1.6430187534103684,
5.885745442726002
],
[
1.4447069941466804,
4.145324622927127,
5.8857454427260025
],
[
2.8676029998763,
3.3238152462219417,
13.015298442726001
],
[
1.4228960057296203,
0.8215093767051851,
13.015298442726
],
[
4.3123099940229785,
0.8215093767051845,
13.015298442726001
]
] |
[
[
5.735205999752599,
0,
1.6246516338811209e-15
],
[
-2.8676029998762984,
4.966833999632311,
3.511800786189476e-16
],
[
0,
0,
14.259106
]
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.103768
| 0
| 0
| 194
| 194
|
[
"Pt",
"Tl"
] |
mp-559702
|
mp-559702
|
Pr2Ta2Cl2O7
|
# generated using pymatgen
data_Pr2Ta2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06277021
_cell_length_b 8.06277021
_cell_length_c 6.97424416
_cell_angle_alpha 67.08400077
_cell_angle_beta 67.08400077
_cell_angle_gamma 28.46620986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ta2Cl2O7
_chemical_formula_sum 'Pr2 Ta2 Cl2 O7'
_cell_volume 197.89782830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69172600 0.69172600 0.83507600 1
Pr Pr1 1 0.30827400 0.30827400 0.16492400 1
Ta Ta2 1 0.03433400 0.03433400 0.20156200 1
Ta Ta3 1 0.96566600 0.96566600 0.79843800 1
Cl Cl4 1 0.32138100 0.32138100 0.56589900 1
Cl Cl5 1 0.67861900 0.67861900 0.43410100 1
O O6 1 0.54455500 0.54455500 0.16514600 1
O O7 1 0.45544500 0.45544500 0.83485400 1
O O8 1 0.08025800 0.08025800 0.84760700 1
O O9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.17359600 0.17359600 0.07017100 1
O O11 1 0.91974200 0.91974200 0.15239300 1
O O12 1 0.82640400 0.82640400 0.92982900 1
|
# generated using pymatgen
data_Pr2Ta2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.63054199
_cell_length_b 3.96474600
_cell_length_c 6.97424416
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.68526938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ta2Cl2O7
_chemical_formula_sum 'Pr4 Ta4 Cl4 O14'
_cell_volume 395.79565637
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19172600 0.50000000 0.16492400 1.0
Pr Pr1 1 0.30827400 0.00000000 0.83507600 1.0
Pr Pr2 1 0.69172600 0.00000000 0.16492400 1.0
Pr Pr3 1 0.80827400 0.50000000 0.83507600 1.0
Ta Ta4 1 0.03433400 0.00000000 0.79843800 1.0
Ta Ta5 1 0.46566600 0.50000000 0.20156200 1.0
Ta Ta6 1 0.53433400 0.50000000 0.79843800 1.0
Ta Ta7 1 0.96566600 0.00000000 0.20156200 1.0
Cl Cl8 1 0.32138100 0.00000000 0.43410100 1.0
Cl Cl9 1 0.17861900 0.50000000 0.56589900 1.0
Cl Cl10 1 0.82138100 0.50000000 0.43410100 1.0
Cl Cl11 1 0.67861900 0.00000000 0.56589900 1.0
O O12 1 0.04455500 0.50000000 0.83485400 1.0
O O13 1 0.45544500 0.00000000 0.16514600 1.0
O O14 1 0.08025800 0.00000000 0.15239300 1.0
O O15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.17359600 0.00000000 0.92982900 1.0
O O17 1 0.41974200 0.50000000 0.84760700 1.0
O O18 1 0.32640400 0.50000000 0.07017100 1.0
O O19 1 0.54455500 0.00000000 0.83485400 1.0
O O20 1 0.95544500 0.50000000 0.16514600 1.0
O O21 1 0.58025800 0.50000000 0.15239300 1.0
O O22 1 0.50000000 0.50000000 0.50000000 1.0
O O23 1 0.67359600 0.50000000 0.92982900 1.0
O O24 1 0.91974200 0.00000000 0.84760700 1.0
O O25 1 0.82640400 0.00000000 0.07017100 1.0
|
[
[
0.6094827118932233,
5.333442520563825,
2.402813477847893
],
[
2.544727101911078,
1.0533324802311024,
1.969515298022691
],
[
3.5722525896519213,
1.2873311427102272,
6.020412956968055
],
[
-0.41804277584762006,
5.099443858084701,
-1.6480841810974725
],
[
2.218151871713887,
3.6142695861748493,
0.6820310932425485
],
[
0.9360579420904146,
2.7725054146200794,
3.690297682628034
],
[
1.6365363784512525,
1.054750344281279,
6.45185103760574
],
[
1.5176734353530488,
5.332024656513648,
-2.0795222617351565
],
[
2.950748151072504,
5.413475198098786,
3.570205244066531
],
[
-0.34441608445628946,
3.193387500397464,
-1.3578196617727116
],
[
3.127569224560396,
0.44816638858078095,
4.26730140488212
],
[
0.20346166273179728,
0.9732998026961421,
0.8021235318040525
],
[
0.026640589243904875,
5.938608612214148,
0.10502737098846307
]
] |
[
[
3.84304198271688,
0,
-0.9748021105839937
],
[
-0.6888321689125789,
6.386775000794928,
-2.7156393235454233
],
[
0,
0,
8.06277021
]
] |
[
59,
59,
73,
73,
17,
17,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.43162
| 3.0717
| 0
| 12
| 12
|
[
"Cl",
"O",
"Pr",
"Ta"
] |
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