publication
stringclasses 1
value | equation
stringlengths 15
60
| reaction_energy
null | activation_energy
null | other_structure
listlengths 0
0
| other_structure_energy
listlengths 0
0
| reactant_slab
listlengths 1
1
| reactant_slab_energy
listlengths 1
1
| product_slab
listlengths 0
0
| product_slab_energy
listlengths 0
0
| reactant_molecule
listlengths 1
1
| reactant_molecule_energy
listlengths 1
1
| product_molecule
listlengths 0
0
| product_molecule_energy
listlengths 0
0
| reactant_adslab
listlengths 0
0
| reactant_adslab_energy
listlengths 0
0
| product_adslab
listlengths 1
1
| product_adslab_energy
listlengths 1
1
| reactant_other
listlengths 0
0
| reactant_other_energy
listlengths 0
0
| product_other
listlengths 0
0
| product_other_energy
listlengths 0
0
| miller_index
listlengths 3
3
| sites
dict | other_reactants
listlengths 0
0
| other_products
listlengths 0
0
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
oc20
|
H4 N2 + K32 As32 Pd16 -> K32 As32 Pd16 H4 N2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.2149033546447745,
23.66762924194336
],
[
3.3328490257263184,
11.298014640808104,
26.755416870117188
],
[
3.3328490257263184,
8.102819442749023,
23.667629241943363
],
[
0,
9.410099029541016,
26.75541687011719
],
[
3.3328490257263184,
13.62423324584961,
29.843204498291016
],
[
0,
3.8886852264404297,
26.75541687011719
],
[
0,
0.6934892535209656,
23.66762924194336
],
[
3.3328490257263184,
2.0007693767547607,
20.579841613769535
],
[
0,
6.2149033546447745,
17.492053985595703
],
[
3.3328490257263184,
11.298014640808104,
20.57984161376953
],
[
3.3328490257263184,
8.102819442749023,
17.492053985595703
],
[
0,
9.410099029541016,
20.57984161376953
],
[
3.3328490257263184,
13.62423324584961,
23.667629241943363
],
[
0,
3.8886852264404297,
20.57984161376953
],
[
0,
0.6934892535209656,
17.492053985595703
],
[
3.3328490257263184,
2.0007693767547607,
14.404267311096191
],
[
6.665698051452637,
6.2149033546447745,
23.66762924194336
],
[
9.998547554016113,
11.298014640808104,
26.755416870117188
],
[
9.998547554016113,
8.102819442749023,
23.667629241943363
],
[
6.665698051452637,
9.410099029541016,
26.75541687011719
],
[
9.998547554016113,
13.62423324584961,
29.843204498291016
],
[
6.665698051452637,
3.8886852264404297,
26.75541687011719
],
[
6.665698051452637,
0.6934892535209656,
23.66762924194336
],
[
9.998547554016113,
2.0007693767547607,
20.579841613769535
],
[
6.665698051452637,
6.2149033546447745,
17.492053985595703
],
[
9.998547554016113,
11.298014640808104,
20.57984161376953
],
[
9.998547554016113,
8.102819442749023,
17.492053985595703
],
[
6.665698051452637,
9.410099029541016,
20.57984161376953
],
[
9.998547554016113,
13.62423324584961,
23.667629241943363
],
[
6.665698051452637,
3.8886852264404297,
20.57984161376953
],
[
6.665698051452637,
0.6934892535209656,
17.492053985595703
],
[
9.998547554016113,
2.0007693767547607,
14.404267311096191
],
[
4.568656921386719,
6.698415279388427,
26.755416870117188
],
[
5.429890155792236,
10.814502716064451,
23.66762924194336
],
[
1.23580801486969,
10.814502716064451,
23.66762924194336
],
[
2.097041130065918,
6.698415279388427,
26.755416870117188
],
[
1.23580801486969,
14.107745170593262,
26.755416870117188
],
[
2.097041130065918,
3.4051730632781982,
23.66762924194336
],
[
4.568656921386719,
3.4051730632781982,
23.66762924194336
],
[
5.429890155792236,
14.107745170593262,
26.755416870117188
],
[
4.568656921386719,
6.698415279388427,
20.57984161376953
],
[
5.429890155792236,
10.814502716064451,
17.492053985595703
],
[
1.23580801486969,
10.814502716064451,
17.492053985595703
],
[
2.097041130065918,
6.698415279388427,
20.57984161376953
],
[
1.23580801486969,
14.107745170593262,
20.57984161376953
],
[
2.097041130065918,
3.4051730632781982,
17.492053985595703
],
[
4.568656921386719,
3.4051730632781982,
17.492053985595703
],
[
5.429890155792236,
14.107745170593262,
20.57984161376953
],
[
11.234354972839355,
6.698415279388427,
26.755416870117188
],
[
12.09558868408203,
10.814502716064451,
23.66762924194336
],
[
7.901506423950195,
10.814502716064451,
23.66762924194336
],
[
8.762739181518555,
6.698415279388427,
26.755416870117188
],
[
7.901506423950195,
14.107745170593262,
26.755416870117188
],
[
8.762739181518555,
3.4051730632781982,
23.66762924194336
],
[
11.234354972839355,
3.4051730632781982,
23.66762924194336
],
[
12.09558868408203,
14.107745170593262,
26.755416870117188
],
[
11.234354972839355,
6.698415279388427,
20.57984161376953
],
[
12.09558868408203,
10.814502716064451,
17.492053985595703
],
[
7.901506423950195,
10.814502716064451,
17.492053985595703
],
[
8.762739181518555,
6.698415279388427,
20.57984161376953
],
[
7.901506423950195,
14.107745170593262,
20.57984161376953
],
[
8.762739181518555,
3.4051730632781982,
17.492053985595703
],
[
11.234354972839355,
3.4051730632781982,
17.492053985595703
],
[
12.09558868408203,
14.107745170593262,
20.57984161376953
],
[
0,
12.4611234664917,
25.211523056030273
],
[
0,
12.4611234664917,
28.299310684204105
],
[
3.3328490257263184,
5.051794052124023,
25.211523056030277
],
[
3.3328490257263184,
5.051794052124023,
22.123735427856445
],
[
0,
12.4611234664917,
19.035947799682617
],
[
0,
12.4611234664917,
22.123735427856445
],
[
3.3328490257263184,
5.051794052124023,
19.035947799682617
],
[
3.3328490257263184,
5.051794052124023,
15.948161125183105
],
[
6.665698051452637,
12.4611234664917,
25.211523056030273
],
[
6.665698051452637,
12.4611234664917,
28.299310684204105
],
[
9.998547554016113,
5.051794052124023,
25.211523056030277
],
[
9.998547554016113,
5.051794052124023,
22.123735427856445
],
[
6.665698051452637,
12.4611234664917,
19.035947799682617
],
[
6.665698051452637,
12.4611234664917,
22.123735427856445
],
[
9.998547554016113,
5.051794052124023,
19.035947799682617
],
[
9.998547554016113,
5.051794052124023,
15.948161125183105
]
],
"chemical_formula_anonymous": "AB2C2",
"chemical_formula_descriptive": "K32 As32 Pd16",
"chemical_formula_reduced": "As2K2Pd",
"dimension_types": [
1,
1,
0
],
"elements": [
"As",
"K",
"Pd"
],
"elements_ratios": [
0.4,
0.4,
0.2
],
"lattice_vectors": [
[
13.331396102905273,
0,
0
],
[
0,
14.818659782409668,
6.175574779510498
],
[
0,
0,
37.05344772338867
]
],
"nelements": 3,
"nperiodic_dimensions": 2,
"nsites": 80,
"species": [
{
"attached": null,
"chemical_symbols": [
"As"
],
"concentration": [
1
],
"mass": null,
"name": "As",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"K"
],
"concentration": [
1
],
"mass": null,
"name": "K",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
4.439863204956055,
2.9052596092224117,
25.496252059936527
],
[
5.08988094329834,
1.8489061594009397,
26.187623977661136
],
[
3.9966681003570557,
3.530279636383056,
26.16954803466797
],
[
3.730715036392212,
2.518374681472778,
24.873493194580078
],
[
5.330835342407227,
0.9890204668045044,
25.694736480712894
],
[
5.31584072113037,
1.950002789497375,
27.1771297454834
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "H4 N2",
"chemical_formula_reduced": "H2N",
"dimension_types": [
0,
0,
0
],
"elements": [
"H",
"N"
],
"elements_ratios": [
0.6666666666666666,
0.3333333333333333
],
"lattice_vectors": [
[
13.331396102905273,
0,
0
],
[
0,
14.818659782409668,
6.175574779510498
],
[
0,
0,
37.05344772338867
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.2149033546447745,
23.66762924194336
],
[
3.3328490257263184,
11.298014640808104,
26.755416870117188
],
[
3.3328490257263184,
8.102819442749023,
23.667629241943363
],
[
0,
9.410099029541016,
26.75541687011719
],
[
3.3328490257263184,
13.62423324584961,
29.843204498291016
],
[
0,
3.8886852264404297,
26.75541687011719
],
[
0,
0.6934892535209656,
23.66762924194336
],
[
3.3328490257263184,
2.0007693767547607,
20.579841613769535
],
[
0,
6.2149033546447745,
17.492053985595703
],
[
3.3328490257263184,
11.298014640808104,
20.57984161376953
],
[
3.3328490257263184,
8.102819442749023,
17.492053985595703
],
[
0,
9.410099029541016,
20.57984161376953
],
[
3.3328490257263184,
13.62423324584961,
23.667629241943363
],
[
0,
3.8886852264404297,
20.57984161376953
],
[
0,
0.6934892535209656,
17.492053985595703
],
[
3.3328490257263184,
2.0007693767547607,
14.404267311096191
],
[
6.665698051452637,
6.2149033546447745,
23.66762924194336
],
[
9.998547554016113,
11.298014640808104,
26.755416870117188
],
[
9.998547554016113,
8.102819442749023,
23.667629241943363
],
[
6.665698051452637,
9.410099029541016,
26.75541687011719
],
[
9.998547554016113,
13.62423324584961,
29.843204498291016
],
[
6.665698051452637,
3.8886852264404297,
26.75541687011719
],
[
6.665698051452637,
0.6934892535209656,
23.66762924194336
],
[
9.998547554016113,
2.0007693767547607,
20.579841613769535
],
[
6.665698051452637,
6.2149033546447745,
17.492053985595703
],
[
9.998547554016113,
11.298014640808104,
20.57984161376953
],
[
9.998547554016113,
8.102819442749023,
17.492053985595703
],
[
6.665698051452637,
9.410099029541016,
20.57984161376953
],
[
9.998547554016113,
13.62423324584961,
23.667629241943363
],
[
6.665698051452637,
3.8886852264404297,
20.57984161376953
],
[
6.665698051452637,
0.6934892535209656,
17.492053985595703
],
[
9.998547554016113,
2.0007693767547607,
14.404267311096191
],
[
4.568656921386719,
6.698415279388427,
26.755416870117188
],
[
5.429890155792236,
10.814502716064451,
23.66762924194336
],
[
1.23580801486969,
10.814502716064451,
23.66762924194336
],
[
2.097041130065918,
6.698415279388427,
26.755416870117188
],
[
1.23580801486969,
14.107745170593262,
26.755416870117188
],
[
2.097041130065918,
3.4051730632781982,
23.66762924194336
],
[
4.568656921386719,
3.4051730632781982,
23.66762924194336
],
[
5.429890155792236,
14.107745170593262,
26.755416870117188
],
[
4.568656921386719,
6.698415279388427,
20.57984161376953
],
[
5.429890155792236,
10.814502716064451,
17.492053985595703
],
[
1.23580801486969,
10.814502716064451,
17.492053985595703
],
[
2.097041130065918,
6.698415279388427,
20.57984161376953
],
[
1.23580801486969,
14.107745170593262,
20.57984161376953
],
[
2.097041130065918,
3.4051730632781982,
17.492053985595703
],
[
4.568656921386719,
3.4051730632781982,
17.492053985595703
],
[
5.429890155792236,
14.107745170593262,
20.57984161376953
],
[
11.234354972839355,
6.698415279388427,
26.755416870117188
],
[
12.09558868408203,
10.814502716064451,
23.66762924194336
],
[
7.901506423950195,
10.814502716064451,
23.66762924194336
],
[
8.762739181518555,
6.698415279388427,
26.755416870117188
],
[
7.901506423950195,
14.107745170593262,
26.755416870117188
],
[
8.762739181518555,
3.4051730632781982,
23.66762924194336
],
[
11.234354972839355,
3.4051730632781982,
23.66762924194336
],
[
12.09558868408203,
14.107745170593262,
26.755416870117188
],
[
11.234354972839355,
6.698415279388427,
20.57984161376953
],
[
12.09558868408203,
10.814502716064451,
17.492053985595703
],
[
7.901506423950195,
10.814502716064451,
17.492053985595703
],
[
8.762739181518555,
6.698415279388427,
20.57984161376953
],
[
7.901506423950195,
14.107745170593262,
20.57984161376953
],
[
8.762739181518555,
3.4051730632781982,
17.492053985595703
],
[
11.234354972839355,
3.4051730632781982,
17.492053985595703
],
[
12.09558868408203,
14.107745170593262,
20.57984161376953
],
[
0,
12.4611234664917,
25.211523056030273
],
[
0,
12.4611234664917,
28.299310684204105
],
[
3.3328490257263184,
5.051794052124023,
25.211523056030277
],
[
3.3328490257263184,
5.051794052124023,
22.123735427856445
],
[
0,
12.4611234664917,
19.035947799682617
],
[
0,
12.4611234664917,
22.123735427856445
],
[
3.3328490257263184,
5.051794052124023,
19.035947799682617
],
[
3.3328490257263184,
5.051794052124023,
15.948161125183105
],
[
6.665698051452637,
12.4611234664917,
25.211523056030273
],
[
6.665698051452637,
12.4611234664917,
28.299310684204105
],
[
9.998547554016113,
5.051794052124023,
25.211523056030277
],
[
9.998547554016113,
5.051794052124023,
22.123735427856445
],
[
6.665698051452637,
12.4611234664917,
19.035947799682617
],
[
6.665698051452637,
12.4611234664917,
22.123735427856445
],
[
9.998547554016113,
5.051794052124023,
19.035947799682617
],
[
9.998547554016113,
5.051794052124023,
15.948161125183105
],
[
4.439863204956055,
2.9052596092224117,
25.496252059936527
],
[
5.08988094329834,
1.8489061594009397,
26.187623977661136
],
[
3.9966681003570557,
3.530279636383056,
26.16954803466797
],
[
3.730715036392212,
2.518374681472778,
24.873493194580078
],
[
5.330835342407227,
0.9890204668045044,
25.694736480712894
],
[
5.31584072113037,
1.950002789497375,
27.1771297454834
]
],
"chemical_formula_anonymous": "AB2C8D16E16",
"chemical_formula_descriptive": "K32 As32 Pd16 H4 N2",
"chemical_formula_reduced": "As16H2K16NPd8",
"dimension_types": [
1,
1,
1
],
"elements": [
"As",
"H",
"K",
"N",
"Pd"
],
"elements_ratios": [
0.37209302325581395,
0.046511627906976744,
0.37209302325581395,
0.023255813953488372,
0.18604651162790697
],
"lattice_vectors": [
[
13.331396102905273,
0,
0
],
[
0,
14.818659782409668,
6.175574779510498
],
[
0,
0,
37.05344772338867
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 86,
"species": [
{
"attached": null,
"chemical_symbols": [
"As"
],
"concentration": [
1
],
"mass": null,
"name": "As",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"K"
],
"concentration": [
1
],
"mass": null,
"name": "K",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
0,
1,
1
] |
{
"shift": 0.155,
"sites_coords": [
[
4.44,
2.91,
25.5
]
],
"top": false
}
|
[] |
[] |
oc20
|
H3 C2 O1 + Ta12 Si24 -> Ta12 Si24 H3 C2 O1
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
2.0878026485443115,
2.20839524269104,
12.85753059387207
],
[
6.263408184051514,
2.20839524269104,
15.26831817626953
],
[
8.351211547851562,
4.41679048538208,
14.0629243850708
],
[
4.175605773925781,
4.41679048538208,
11.652136802673338
],
[
6.263408184051514,
0,
12.85753059387207
],
[
2.0878028869628906,
0,
15.268317222595215
],
[
2.0878026485443115,
2.20839524269104,
17.67910385131836
],
[
6.263408184051514,
2.20839524269104,
20.08989143371582
],
[
8.351211547851562,
4.41679048538208,
18.884498596191406
],
[
4.175605773925781,
4.41679048538208,
16.47371101379394
],
[
6.263408184051514,
0,
17.67910385131836
],
[
2.0878028869628906,
0,
20.08989143371582
],
[
7.686842918395997,
0,
15.322991371154783
],
[
3.5112373828887944,
0,
12.912204742431639
],
[
2.846869468688965,
4.41679048538208,
14.0629243850708
],
[
7.022474765777589,
4.41679048538208,
11.652136802673338
],
[
9.015579223632812,
2.20839524269104,
15.322992324829102
],
[
4.839973449707031,
2.20839524269104,
12.91220474243164
],
[
0.6643680930137634,
0,
12.8028564453125
],
[
4.839973449707031,
0,
15.213643074035645
],
[
5.50434160232544,
4.41679048538208,
14.0629243850708
],
[
9.679946899414062,
4.41679048538208,
11.652136802673338
],
[
7.686842918395996,
2.20839524269104,
12.8028564453125
],
[
3.511237621307373,
2.20839524269104,
15.213643074035645
],
[
7.686842918395997,
0,
20.144565582275387
],
[
3.5112373828887944,
0,
17.73377799987793
],
[
2.846869468688965,
4.41679048538208,
18.884498596191406
],
[
7.022474765777589,
4.41679048538208,
16.47371101379394
],
[
9.015579223632812,
2.20839524269104,
20.14456558227539
],
[
4.839973449707031,
2.20839524269104,
17.733779907226562
],
[
0.6643680930137634,
0,
17.62442970275879
],
[
4.839973449707031,
0,
20.03521728515625
],
[
5.50434160232544,
4.41679048538208,
18.884498596191406
],
[
9.679946899414062,
4.41679048538208,
16.47371101379394
],
[
7.686842918395996,
2.20839524269104,
17.624429702758786
],
[
3.511237621307373,
2.20839524269104,
20.03521728515625
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "Ta12 Si24",
"chemical_formula_reduced": "Si2Ta",
"dimension_types": [
1,
1,
0
],
"elements": [
"Si",
"Ta"
],
"elements_ratios": [
0.6666666666666666,
0.3333333333333333
],
"lattice_vectors": [
[
8.351211547851562,
0,
0
],
[
4.175605773925781,
6.625185489654541,
-2.4107871055603027
],
[
0,
0,
33.75101852416992
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 36,
"species": [
{
"attached": null,
"chemical_symbols": [
"Si"
],
"concentration": [
1
],
"mass": null,
"name": "Si",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
8.792280197143556,
3.731655597686767,
21.20583152770996
],
[
8.788837432861328,
5.251609802246094,
21.217130661010742
],
[
8.777746200561523,
2.5212671756744385,
23.26661872863769
],
[
8.779906272888185,
5.779687881469727,
22.147695541381836
],
[
8.795344352722168,
5.793498992919922,
20.294517517089844
],
[
8.783645629882814,
3.012512683868408,
22.430233001708984
]
],
"chemical_formula_anonymous": "AB2C3",
"chemical_formula_descriptive": "H3 C2 O1",
"chemical_formula_reduced": "C2H3O",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H",
"O"
],
"elements_ratios": [
0.3333333333333333,
0.5,
0.16666666666666666
],
"lattice_vectors": [
[
8.351211547851562,
0,
0
],
[
4.175605773925781,
6.625185489654541,
-2.4107871055603027
],
[
0,
0,
33.75101852416992
]
],
"nelements": 3,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"C",
"C",
"H",
"H",
"H",
"O"
],
"system_name": "H3 C2 O1gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
2.0878026485443115,
2.20839524269104,
12.85753059387207
],
[
6.263408184051514,
2.20839524269104,
15.26831817626953
],
[
8.351211547851562,
4.41679048538208,
14.0629243850708
],
[
4.175605773925781,
4.41679048538208,
11.652136802673338
],
[
6.263408184051514,
0,
12.85753059387207
],
[
2.0878028869628906,
0,
15.268317222595215
],
[
2.0878026485443115,
2.20839524269104,
17.67910385131836
],
[
6.263408184051514,
2.20839524269104,
20.08989143371582
],
[
8.351211547851562,
4.41679048538208,
18.884498596191406
],
[
4.175605773925781,
4.41679048538208,
16.47371101379394
],
[
6.263408184051514,
0,
17.67910385131836
],
[
2.0878028869628906,
0,
20.08989143371582
],
[
7.686842918395997,
0,
15.322991371154783
],
[
3.5112373828887944,
0,
12.912204742431639
],
[
2.846869468688965,
4.41679048538208,
14.0629243850708
],
[
7.022474765777589,
4.41679048538208,
11.652136802673338
],
[
9.015579223632812,
2.20839524269104,
15.322992324829102
],
[
4.839973449707031,
2.20839524269104,
12.91220474243164
],
[
0.6643680930137634,
0,
12.8028564453125
],
[
4.839973449707031,
0,
15.213643074035645
],
[
5.50434160232544,
4.41679048538208,
14.0629243850708
],
[
9.679946899414062,
4.41679048538208,
11.652136802673338
],
[
7.686842918395996,
2.20839524269104,
12.8028564453125
],
[
3.511237621307373,
2.20839524269104,
15.213643074035645
],
[
7.686842918395997,
0,
20.144565582275387
],
[
3.5112373828887944,
0,
17.73377799987793
],
[
2.846869468688965,
4.41679048538208,
18.884498596191406
],
[
7.022474765777589,
4.41679048538208,
16.47371101379394
],
[
9.015579223632812,
2.20839524269104,
20.14456558227539
],
[
4.839973449707031,
2.20839524269104,
17.733779907226562
],
[
0.6643680930137634,
0,
17.62442970275879
],
[
4.839973449707031,
0,
20.03521728515625
],
[
5.50434160232544,
4.41679048538208,
18.884498596191406
],
[
9.679946899414062,
4.41679048538208,
16.47371101379394
],
[
7.686842918395996,
2.20839524269104,
17.624429702758786
],
[
3.511237621307373,
2.20839524269104,
20.03521728515625
],
[
8.792280197143556,
3.731655597686767,
21.20583152770996
],
[
8.788837432861328,
5.251609802246094,
21.217130661010742
],
[
8.777746200561523,
2.5212671756744385,
23.26661872863769
],
[
8.779906272888185,
5.779687881469727,
22.147695541381836
],
[
8.795344352722168,
5.793498992919922,
20.294517517089844
],
[
8.783645629882814,
3.012512683868408,
22.430233001708984
]
],
"chemical_formula_anonymous": "AB2C3D12E24",
"chemical_formula_descriptive": "Ta12 Si24 H3 C2 O1",
"chemical_formula_reduced": "C2H3OSi24Ta12",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"H",
"O",
"Si",
"Ta"
],
"elements_ratios": [
0.047619047619047616,
0.07142857142857142,
0.023809523809523808,
0.5714285714285714,
0.2857142857142857
],
"lattice_vectors": [
[
8.351211547851562,
0,
0
],
[
4.175605773925781,
6.625185489654541,
-2.4107871055603027
],
[
0,
0,
33.75101852416992
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 42,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Si"
],
"concentration": [
1
],
"mass": null,
"name": "Si",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ta"
],
"concentration": [
1
],
"mass": null,
"name": "Ta",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"C",
"C",
"H",
"H",
"H",
"O"
],
"system_name": "H3 C2 O1star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
1,
1,
1
] |
{
"shift": 0.072,
"sites_coords": [
[
8.79,
3.73,
21.21
]
],
"top": true
}
|
[] |
[] |
oc20
|
H4 N2 + Hf32 Cr64 -> Hf32 Cr64 H4 N2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.8773088455200195,
17.556936264038086
],
[
0,
6.8773088455200195,
12.528166770935059
],
[
1.2571921348571775,
1.5434943437576296,
18.81412696838379
],
[
1.2571921348571775,
1.5434943437576296,
13.785358428955076
],
[
3.7715766429901123,
1.5434943437576296,
13.785358428955076
],
[
3.7715766429901123,
1.5434943437576296,
18.81412696838379
],
[
0,
6.8773088455200195,
15.042551040649412
],
[
0,
6.8773088455200195,
20.071319580078125
],
[
2.514384269714355,
3.321432590484619,
20.071319580078125
],
[
2.514384269714355,
3.321432590484619,
15.042551040649412
],
[
3.7715766429901123,
5.099370956420898,
11.27097415924072
],
[
3.7715766429901123,
5.099370956420898,
16.299743652343746
],
[
1.2571921348571775,
5.099370956420898,
11.27097415924072
],
[
1.2571921348571775,
5.099370956420898,
16.299743652343746
],
[
2.514384269714355,
3.321432590484619,
12.528166770935059
],
[
2.514384269714355,
3.321432590484619,
17.556936264038086
],
[
0,
13.989062309265137,
17.556936264038086
],
[
0,
13.989062309265137,
12.528166770935059
],
[
1.2571921348571775,
8.655247688293457,
18.81412696838379
],
[
1.2571921348571775,
8.655247688293457,
13.785358428955076
],
[
3.7715766429901123,
8.655247688293457,
13.785358428955076
],
[
3.7715766429901123,
8.655247688293457,
18.81412696838379
],
[
0,
13.989062309265137,
15.042551040649412
],
[
0,
13.989062309265137,
20.071319580078125
],
[
2.514384269714355,
10.433185577392578,
20.071319580078125
],
[
2.514384269714355,
10.433185577392578,
15.042551040649412
],
[
3.7715766429901123,
12.2111234664917,
11.27097415924072
],
[
3.7715766429901123,
12.2111234664917,
16.299743652343746
],
[
1.2571921348571775,
12.2111234664917,
11.27097415924072
],
[
1.2571921348571775,
12.2111234664917,
16.299743652343746
],
[
2.514384269714355,
10.433185577392578,
12.528166770935059
],
[
2.514384269714355,
10.433185577392578,
17.556936264038086
],
[
5.02876853942871,
6.8773088455200195,
17.556936264038086
],
[
5.02876853942871,
6.8773088455200195,
12.528166770935059
],
[
6.285961151123047,
1.5434943437576296,
18.81412696838379
],
[
6.285961151123047,
1.5434943437576296,
13.785358428955076
],
[
8.800345420837402,
1.5434943437576296,
13.785358428955076
],
[
8.800345420837402,
1.5434943437576296,
18.81412696838379
],
[
5.02876853942871,
6.8773088455200195,
15.042551040649412
],
[
5.02876853942871,
6.8773088455200195,
20.071319580078125
],
[
7.543153285980225,
3.321432590484619,
20.071319580078125
],
[
7.543153285980225,
3.321432590484619,
15.042551040649412
],
[
8.800345420837402,
5.099370956420898,
11.27097415924072
],
[
8.800345420837402,
5.099370956420898,
16.299743652343746
],
[
6.285961151123047,
5.099370956420898,
11.27097415924072
],
[
6.285961151123047,
5.099370956420898,
16.299743652343746
],
[
7.543153285980225,
3.321432590484619,
12.528166770935059
],
[
7.543153285980225,
3.321432590484619,
17.556936264038086
],
[
5.02876853942871,
13.989062309265137,
17.556936264038086
],
[
5.02876853942871,
13.989062309265137,
12.528166770935059
],
[
6.285961151123047,
8.655247688293457,
18.81412696838379
],
[
6.285961151123047,
8.655247688293457,
13.785358428955076
],
[
8.800345420837402,
8.655247688293457,
13.785358428955076
],
[
8.800345420837402,
8.655247688293457,
18.81412696838379
],
[
5.02876853942871,
13.989062309265137,
15.042551040649412
],
[
5.02876853942871,
13.989062309265137,
20.071319580078125
],
[
7.543153285980225,
10.433185577392578,
20.071319580078125
],
[
7.543153285980225,
10.433185577392578,
15.042551040649412
],
[
8.800345420837402,
12.2111234664917,
11.27097415924072
],
[
8.800345420837402,
12.2111234664917,
16.299743652343746
],
[
6.285961151123047,
12.2111234664917,
11.27097415924072
],
[
6.285961151123047,
12.2111234664917,
16.299743652343746
],
[
7.543153285980225,
10.433185577392578,
12.528166770935059
],
[
7.543153285980225,
10.433185577392578,
17.556936264038086
],
[
2.514384269714355,
5.988339900970459,
18.81412696838379
],
[
2.514384269714355,
5.988339900970459,
13.785358428955076
],
[
2.514384269714355,
0.6545252203941345,
11.27097415924072
],
[
2.514384269714355,
0.6545252203941345,
16.299743652343746
],
[
0,
2.4324634075164795,
16.299743652343746
],
[
0,
2.4324634075164795,
11.27097415924072
],
[
0,
4.21040153503418,
13.785358428955076
],
[
0,
4.21040153503418,
18.81412696838379
],
[
2.514384269714355,
13.100092887878418,
18.81412696838379
],
[
2.514384269714355,
13.100092887878418,
13.785358428955076
],
[
2.514384269714355,
7.766278266906738,
11.27097415924072
],
[
2.514384269714355,
7.766278266906738,
16.299743652343746
],
[
0,
9.54421615600586,
16.299743652343746
],
[
0,
9.54421615600586,
11.27097415924072
],
[
0,
11.322154998779297,
13.785358428955076
],
[
0,
11.322154998779297,
18.81412696838379
],
[
7.543153285980225,
5.988339900970459,
18.81412696838379
],
[
7.543153285980225,
5.988339900970459,
13.785358428955076
],
[
7.543153285980225,
0.6545252203941345,
11.27097415924072
],
[
7.543153285980225,
0.6545252203941345,
16.299743652343746
],
[
5.02876853942871,
2.4324634075164795,
16.299743652343746
],
[
5.02876853942871,
2.4324634075164795,
11.27097415924072
],
[
5.02876853942871,
4.21040153503418,
13.785358428955076
],
[
5.02876853942871,
4.21040153503418,
18.81412696838379
],
[
7.543153285980225,
13.100092887878418,
18.81412696838379
],
[
7.543153285980225,
13.100092887878418,
13.785358428955076
],
[
7.543153285980225,
7.766278266906738,
11.27097415924072
],
[
7.543153285980225,
7.766278266906738,
16.299743652343746
],
[
5.02876853942871,
9.54421615600586,
16.299743652343746
],
[
5.02876853942871,
9.54421615600586,
11.27097415924072
],
[
5.02876853942871,
11.322154998779297,
13.785358428955076
],
[
5.02876853942871,
11.322154998779297,
18.81412696838379
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "Hf32 Cr64",
"chemical_formula_reduced": "Cr2Hf",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cr",
"Hf"
],
"elements_ratios": [
0.6666666666666666,
0.3333333333333333
],
"lattice_vectors": [
[
10.057537078857422,
0,
0
],
[
0,
14.223505973815918,
0
],
[
0,
0,
30.1726131439209
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 96,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cr"
],
"concentration": [
1
],
"mass": null,
"name": "Cr",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Hf"
],
"concentration": [
1
],
"mass": null,
"name": "Hf",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
2.514384269714355,
6.117884159088135,
21.27071380615234
],
[
3.6738181114196777,
5.474337577819824,
21.77861404418945
],
[
2.514384269714355,
7.096125602722168,
21.55957984924316
],
[
1.6815515756607056,
5.655618667602539,
21.635543823242184
],
[
3.7047042846679688,
4.4569621086120605,
21.844888687133786
],
[
4.4757652282714835,
6.029448032379151,
22.077167510986325
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "H4 N2",
"chemical_formula_reduced": "H2N",
"dimension_types": [
0,
0,
0
],
"elements": [
"H",
"N"
],
"elements_ratios": [
0.6666666666666666,
0.3333333333333333
],
"lattice_vectors": [
[
10.057537078857422,
0,
0
],
[
0,
14.223505973815918,
0
],
[
0,
0,
30.1726131439209
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.8773088455200195,
17.556936264038086
],
[
0,
6.8773088455200195,
12.528166770935059
],
[
1.2571921348571775,
1.5434943437576296,
18.81412696838379
],
[
1.2571921348571775,
1.5434943437576296,
13.785358428955076
],
[
3.7715766429901123,
1.5434943437576296,
13.785358428955076
],
[
3.7715766429901123,
1.5434943437576296,
18.81412696838379
],
[
0,
6.8773088455200195,
15.042551040649412
],
[
0,
6.8773088455200195,
20.071319580078125
],
[
2.514384269714355,
3.321432590484619,
20.071319580078125
],
[
2.514384269714355,
3.321432590484619,
15.042551040649412
],
[
3.7715766429901123,
5.099370956420898,
11.27097415924072
],
[
3.7715766429901123,
5.099370956420898,
16.299743652343746
],
[
1.2571921348571775,
5.099370956420898,
11.27097415924072
],
[
1.2571921348571775,
5.099370956420898,
16.299743652343746
],
[
2.514384269714355,
3.321432590484619,
12.528166770935059
],
[
2.514384269714355,
3.321432590484619,
17.556936264038086
],
[
0,
13.989062309265137,
17.556936264038086
],
[
0,
13.989062309265137,
12.528166770935059
],
[
1.2571921348571775,
8.655247688293457,
18.81412696838379
],
[
1.2571921348571775,
8.655247688293457,
13.785358428955076
],
[
3.7715766429901123,
8.655247688293457,
13.785358428955076
],
[
3.7715766429901123,
8.655247688293457,
18.81412696838379
],
[
0,
13.989062309265137,
15.042551040649412
],
[
0,
13.989062309265137,
20.071319580078125
],
[
2.514384269714355,
10.433185577392578,
20.071319580078125
],
[
2.514384269714355,
10.433185577392578,
15.042551040649412
],
[
3.7715766429901123,
12.2111234664917,
11.27097415924072
],
[
3.7715766429901123,
12.2111234664917,
16.299743652343746
],
[
1.2571921348571775,
12.2111234664917,
11.27097415924072
],
[
1.2571921348571775,
12.2111234664917,
16.299743652343746
],
[
2.514384269714355,
10.433185577392578,
12.528166770935059
],
[
2.514384269714355,
10.433185577392578,
17.556936264038086
],
[
5.02876853942871,
6.8773088455200195,
17.556936264038086
],
[
5.02876853942871,
6.8773088455200195,
12.528166770935059
],
[
6.285961151123047,
1.5434943437576296,
18.81412696838379
],
[
6.285961151123047,
1.5434943437576296,
13.785358428955076
],
[
8.800345420837402,
1.5434943437576296,
13.785358428955076
],
[
8.800345420837402,
1.5434943437576296,
18.81412696838379
],
[
5.02876853942871,
6.8773088455200195,
15.042551040649412
],
[
5.02876853942871,
6.8773088455200195,
20.071319580078125
],
[
7.543153285980225,
3.321432590484619,
20.071319580078125
],
[
7.543153285980225,
3.321432590484619,
15.042551040649412
],
[
8.800345420837402,
5.099370956420898,
11.27097415924072
],
[
8.800345420837402,
5.099370956420898,
16.299743652343746
],
[
6.285961151123047,
5.099370956420898,
11.27097415924072
],
[
6.285961151123047,
5.099370956420898,
16.299743652343746
],
[
7.543153285980225,
3.321432590484619,
12.528166770935059
],
[
7.543153285980225,
3.321432590484619,
17.556936264038086
],
[
5.02876853942871,
13.989062309265137,
17.556936264038086
],
[
5.02876853942871,
13.989062309265137,
12.528166770935059
],
[
6.285961151123047,
8.655247688293457,
18.81412696838379
],
[
6.285961151123047,
8.655247688293457,
13.785358428955076
],
[
8.800345420837402,
8.655247688293457,
13.785358428955076
],
[
8.800345420837402,
8.655247688293457,
18.81412696838379
],
[
5.02876853942871,
13.989062309265137,
15.042551040649412
],
[
5.02876853942871,
13.989062309265137,
20.071319580078125
],
[
7.543153285980225,
10.433185577392578,
20.071319580078125
],
[
7.543153285980225,
10.433185577392578,
15.042551040649412
],
[
8.800345420837402,
12.2111234664917,
11.27097415924072
],
[
8.800345420837402,
12.2111234664917,
16.299743652343746
],
[
6.285961151123047,
12.2111234664917,
11.27097415924072
],
[
6.285961151123047,
12.2111234664917,
16.299743652343746
],
[
7.543153285980225,
10.433185577392578,
12.528166770935059
],
[
7.543153285980225,
10.433185577392578,
17.556936264038086
],
[
2.514384269714355,
5.988339900970459,
18.81412696838379
],
[
2.514384269714355,
5.988339900970459,
13.785358428955076
],
[
2.514384269714355,
0.6545252203941345,
11.27097415924072
],
[
2.514384269714355,
0.6545252203941345,
16.299743652343746
],
[
0,
2.4324634075164795,
16.299743652343746
],
[
0,
2.4324634075164795,
11.27097415924072
],
[
0,
4.21040153503418,
13.785358428955076
],
[
0,
4.21040153503418,
18.81412696838379
],
[
2.514384269714355,
13.100092887878418,
18.81412696838379
],
[
2.514384269714355,
13.100092887878418,
13.785358428955076
],
[
2.514384269714355,
7.766278266906738,
11.27097415924072
],
[
2.514384269714355,
7.766278266906738,
16.299743652343746
],
[
0,
9.54421615600586,
16.299743652343746
],
[
0,
9.54421615600586,
11.27097415924072
],
[
0,
11.322154998779297,
13.785358428955076
],
[
0,
11.322154998779297,
18.81412696838379
],
[
7.543153285980225,
5.988339900970459,
18.81412696838379
],
[
7.543153285980225,
5.988339900970459,
13.785358428955076
],
[
7.543153285980225,
0.6545252203941345,
11.27097415924072
],
[
7.543153285980225,
0.6545252203941345,
16.299743652343746
],
[
5.02876853942871,
2.4324634075164795,
16.299743652343746
],
[
5.02876853942871,
2.4324634075164795,
11.27097415924072
],
[
5.02876853942871,
4.21040153503418,
13.785358428955076
],
[
5.02876853942871,
4.21040153503418,
18.81412696838379
],
[
7.543153285980225,
13.100092887878418,
18.81412696838379
],
[
7.543153285980225,
13.100092887878418,
13.785358428955076
],
[
7.543153285980225,
7.766278266906738,
11.27097415924072
],
[
7.543153285980225,
7.766278266906738,
16.299743652343746
],
[
5.02876853942871,
9.54421615600586,
16.299743652343746
],
[
5.02876853942871,
9.54421615600586,
11.27097415924072
],
[
5.02876853942871,
11.322154998779297,
13.785358428955076
],
[
5.02876853942871,
11.322154998779297,
18.81412696838379
],
[
2.514384269714355,
6.117884159088135,
21.27071380615234
],
[
3.6738181114196777,
5.474337577819824,
21.77861404418945
],
[
2.514384269714355,
7.096125602722168,
21.55957984924316
],
[
1.6815515756607056,
5.655618667602539,
21.635543823242184
],
[
3.7047042846679688,
4.4569621086120605,
21.844888687133786
],
[
4.4757652282714835,
6.029448032379151,
22.077167510986325
]
],
"chemical_formula_anonymous": "AB2C16D32",
"chemical_formula_descriptive": "Hf32 Cr64 H4 N2",
"chemical_formula_reduced": "Cr32H2Hf16N",
"dimension_types": [
1,
1,
1
],
"elements": [
"Cr",
"H",
"Hf",
"N"
],
"elements_ratios": [
0.6274509803921569,
0.0392156862745098,
0.3137254901960784,
0.0196078431372549
],
"lattice_vectors": [
[
10.057537078857422,
0,
0
],
[
0,
14.223505973815918,
0
],
[
0,
0,
30.1726131439209
]
],
"nelements": 4,
"nperiodic_dimensions": 3,
"nsites": 102,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cr"
],
"concentration": [
1
],
"mass": null,
"name": "Cr",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Hf"
],
"concentration": [
1
],
"mass": null,
"name": "Hf",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
1,
1,
0
] |
{
"shift": 0.062,
"sites_coords": [
[
2.51,
6.12,
21.27
]
],
"top": false
}
|
[] |
[] |
oc20
|
H4 N2 + Zr20 Ga40 Co20 -> Zr20 Ga40 Co20 H4 N2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
3.762495040893555,
3.1421763896942134,
19.416336059570312
],
[
11.371680259704592,
9.496843338012695,
26.896083831787106
],
[
8.079936027526855,
6.74780511856079,
23.66033363342285
],
[
0.4707504510879517,
0.3931383192539215,
16.180587768554688
],
[
6.277298450469972,
0.6521023511886597,
24.82325553894043
],
[
10.08189105987549,
3.8294358253479004,
18.253414154052734
],
[
1.760539531707764,
6.060545921325684,
24.82325553894043
],
[
5.5651326179504395,
9.237878799438477,
18.253414154052734
],
[
5.321636199951173,
7.066294193267822,
27.3143310546875
],
[
7.3995747566223145,
0.7116273045539855,
20.289537429809567
],
[
4.485337734222412,
9.213831901550293,
22.713775634765625
],
[
6.563276290893555,
2.8591649532318115,
15.688981056213379
],
[
9.865764617919922,
2.7712187767028804,
22.713775634765625
],
[
3.983232975006104,
5.948552131652832,
15.688981056213379
],
[
7.901679515838624,
3.9769070148468013,
27.3143310546875
],
[
2.019148349761963,
7.154240608215331,
20.28953742980957
],
[
4.350130558013917,
3.6329293251037598,
24.251312255859375
],
[
8.154723167419435,
6.81026268005371,
17.681472778320312
],
[
6.252427101135254,
5.2215962409973145,
20.966392517089844
],
[
10.057020187377931,
8.398929595947266,
14.396551132202147
],
[
4.0502095222473145,
5.6595916748046875,
19.786882400512695
],
[
9.932741165161133,
2.4822580814361572,
26.81167602539062
],
[
8.540284156799316,
4.8551201820373535,
21.998020172119137
],
[
2.6577529907226562,
8.032453536987305,
14.973226547241211
],
[
6.299612522125245,
7.538137912750244,
21.99802017211914
],
[
8.377551078796388,
1.1834710836410522,
14.97322654724121
],
[
6.290880680084228,
2.9765739440917964,
19.786882400512695
],
[
4.212942600250244,
9.3312406539917,
26.811676025390625
],
[
6.640471458435059,
3.154118537902832,
25.23005104064941
],
[
10.445064544677736,
6.3314523696899405,
18.66020965576172
],
[
2.1454293727874756,
4.183259963989258,
23.12469100952148
],
[
5.950022220611573,
7.360593318939208,
16.55484962463379
],
[
4.287222862243652,
5.971938133239745,
25.23005104064941
],
[
8.09181594848633,
9.149271965026855,
18.66020965576172
],
[
4.498677730560303,
1.3654402494430542,
23.124691009521484
],
[
8.30327033996582,
4.542773723602295,
16.55484962463379
],
[
2.158944129943848,
1.803001284599304,
21.05972671508789
],
[
5.963536739349364,
4.980334758758545,
14.489885330200194
],
[
7.307182788848878,
6.102455139160156,
26.120389938354492
],
[
11.111775398254395,
9.279788970947266,
19.550548553466797
],
[
9.328315734863283,
2.3168046474456787,
20.305137634277344
],
[
7.250377178192139,
8.67147159576416,
27.32993125915527
],
[
3.9424042701721196,
8.765985488891602,
20.305137634277344
],
[
9.824935913085938,
5.58865213394165,
27.329931259155273
],
[
4.406064510345459,
3.6796414852142334,
21.735343933105465
],
[
8.210657119750978,
6.856975078582764,
15.165502548217772
],
[
6.1917128562927255,
5.170891761779785,
23.490615844726562
],
[
9.996305465698242,
8.348225593566895,
16.920774459838867
],
[
8.13522720336914,
4.895495414733887,
19.328060150146484
],
[
4.330634593963623,
1.7181620597839355,
25.89790153503418
],
[
6.26714324951172,
7.132370948791504,
19.328060150146484
],
[
2.462550401687622,
3.9550375938415527,
25.89790153503418
],
[
8.397333145141603,
9.164793014526367,
23.001657485961914
],
[
0.7881476879119873,
2.810125589370727,
15.52191162109375
],
[
2.8516881465911865,
8.319631576538086,
24.53629493713379
],
[
4.929626464843751,
1.9649651050567627,
17.511499404907227
],
[
8.694698333740234,
1.3231133222579956,
24.536294937133786
],
[
2.812166929244995,
4.500446796417236,
17.511499404907227
],
[
10.514792442321777,
6.629310607910156,
23.001657485961914
],
[
2.9056072235107426,
0.27464380860328674,
15.52191162109375
],
[
5.640186309814454,
4.710294723510742,
17.545665740966797
],
[
1.8355934619903567,
1.532961130142212,
24.11550712585449
],
[
8.945184707641603,
7.470401287078857,
20.794443130493164
],
[
5.140592098236084,
4.293067932128906,
27.364284515380856
],
[
7.1191773414611825,
2.4316012859344482,
22.454975128173828
],
[
1.2366461753845215,
5.6089348793029785,
15.430182456970215
],
[
3.6616010665893555,
6.571761608123779,
22.454975128173828
],
[
5.73953914642334,
0.21709436178207397,
15.430182456970213
],
[
6.01967716217041,
8.282866477966309,
24.763166427612305
],
[
8.097615242004396,
1.9281995296478271,
17.738372802734375
],
[
4.676151752471925,
0.6495524644851685,
20.293476104736328
],
[
2.59821367263794,
7.0042195320129395,
27.318271636962887
],
[
1.4726386070251467,
4.485493183135986,
20.293476104736328
],
[
7.355169773101807,
1.3081599473953247,
27.318271636962887
],
[
9.223190307617188,
4.446925640106201,
24.763166427612305
],
[
3.3406593799591064,
7.6242589950561515,
17.738372802734375
],
[
11.361579895019531,
9.488408088684082,
22.453527450561523
],
[
3.752394437789917,
3.1337411403656006,
14.973780632019041
],
[
9.618129730224611,
8.032398223876953,
25.464149475097656
],
[
2.008944034576416,
1.6777315139770508,
17.98440361022949
]
],
"chemical_formula_anonymous": "ABC2",
"chemical_formula_descriptive": "Zr20 Ga40 Co20",
"chemical_formula_reduced": "CoGa2Zr",
"dimension_types": [
1,
1,
0
],
"elements": [
"Co",
"Ga",
"Zr"
],
"elements_ratios": [
0.25,
0.5,
0.25
],
"lattice_vectors": [
[
9.687124252319336,
0,
0.45495277643203735
],
[
1.7266544103622437,
9.532000541687012,
0.45495277643203735
],
[
0,
0,
41.23885726928711
]
],
"nelements": 3,
"nperiodic_dimensions": 2,
"nsites": 80,
"species": [
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
8.00147342681885,
5.853948593139648,
27.903953552246094
],
[
8.887308120727539,
5.504201412200928,
28.95722198486328
],
[
7.9552955627441415,
6.869571685791016,
27.821628570556637
],
[
7.071563243865967,
5.486529827117919,
28.105625152587887
],
[
8.841035842895508,
4.574893474578857,
29.3751277923584
],
[
9.569885253906252,
6.1822829246521,
29.295888900756836
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "H4 N2",
"chemical_formula_reduced": "H2N",
"dimension_types": [
0,
0,
0
],
"elements": [
"H",
"N"
],
"elements_ratios": [
0.6666666666666666,
0.3333333333333333
],
"lattice_vectors": [
[
9.687124252319336,
0,
0.45495277643203735
],
[
1.7266544103622437,
9.532000541687012,
0.45495277643203735
],
[
0,
0,
41.23885726928711
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
3.762495040893555,
3.1421763896942134,
19.416336059570312
],
[
11.371680259704592,
9.496843338012695,
26.896083831787106
],
[
8.079936027526855,
6.74780511856079,
23.66033363342285
],
[
0.4707504510879517,
0.3931383192539215,
16.180587768554688
],
[
6.277298450469972,
0.6521023511886597,
24.82325553894043
],
[
10.08189105987549,
3.8294358253479004,
18.253414154052734
],
[
1.760539531707764,
6.060545921325684,
24.82325553894043
],
[
5.5651326179504395,
9.237878799438477,
18.253414154052734
],
[
5.321636199951173,
7.066294193267822,
27.3143310546875
],
[
7.3995747566223145,
0.7116273045539855,
20.289537429809567
],
[
4.485337734222412,
9.213831901550293,
22.713775634765625
],
[
6.563276290893555,
2.8591649532318115,
15.688981056213379
],
[
9.865764617919922,
2.7712187767028804,
22.713775634765625
],
[
3.983232975006104,
5.948552131652832,
15.688981056213379
],
[
7.901679515838624,
3.9769070148468013,
27.3143310546875
],
[
2.019148349761963,
7.154240608215331,
20.28953742980957
],
[
4.350130558013917,
3.6329293251037598,
24.251312255859375
],
[
8.154723167419435,
6.81026268005371,
17.681472778320312
],
[
6.252427101135254,
5.2215962409973145,
20.966392517089844
],
[
10.057020187377931,
8.398929595947266,
14.396551132202147
],
[
4.0502095222473145,
5.6595916748046875,
19.786882400512695
],
[
9.932741165161133,
2.4822580814361572,
26.81167602539062
],
[
8.540284156799316,
4.8551201820373535,
21.998020172119137
],
[
2.6577529907226562,
8.032453536987305,
14.973226547241211
],
[
6.299612522125245,
7.538137912750244,
21.99802017211914
],
[
8.377551078796388,
1.1834710836410522,
14.97322654724121
],
[
6.290880680084228,
2.9765739440917964,
19.786882400512695
],
[
4.212942600250244,
9.3312406539917,
26.811676025390625
],
[
6.640471458435059,
3.154118537902832,
25.23005104064941
],
[
10.445064544677736,
6.3314523696899405,
18.66020965576172
],
[
2.1454293727874756,
4.183259963989258,
23.12469100952148
],
[
5.950022220611573,
7.360593318939208,
16.55484962463379
],
[
4.287222862243652,
5.971938133239745,
25.23005104064941
],
[
8.09181594848633,
9.149271965026855,
18.66020965576172
],
[
4.498677730560303,
1.3654402494430542,
23.124691009521484
],
[
8.30327033996582,
4.542773723602295,
16.55484962463379
],
[
2.158944129943848,
1.803001284599304,
21.05972671508789
],
[
5.963536739349364,
4.980334758758545,
14.489885330200194
],
[
7.307182788848878,
6.102455139160156,
26.120389938354492
],
[
11.111775398254395,
9.279788970947266,
19.550548553466797
],
[
9.328315734863283,
2.3168046474456787,
20.305137634277344
],
[
7.250377178192139,
8.67147159576416,
27.32993125915527
],
[
3.9424042701721196,
8.765985488891602,
20.305137634277344
],
[
9.824935913085938,
5.58865213394165,
27.329931259155273
],
[
4.406064510345459,
3.6796414852142334,
21.735343933105465
],
[
8.210657119750978,
6.856975078582764,
15.165502548217772
],
[
6.1917128562927255,
5.170891761779785,
23.490615844726562
],
[
9.996305465698242,
8.348225593566895,
16.920774459838867
],
[
8.13522720336914,
4.895495414733887,
19.328060150146484
],
[
4.330634593963623,
1.7181620597839355,
25.89790153503418
],
[
6.26714324951172,
7.132370948791504,
19.328060150146484
],
[
2.462550401687622,
3.9550375938415527,
25.89790153503418
],
[
8.397333145141603,
9.164793014526367,
23.001657485961914
],
[
0.7881476879119873,
2.810125589370727,
15.52191162109375
],
[
2.8516881465911865,
8.319631576538086,
24.53629493713379
],
[
4.929626464843751,
1.9649651050567627,
17.511499404907227
],
[
8.694698333740234,
1.3231133222579956,
24.536294937133786
],
[
2.812166929244995,
4.500446796417236,
17.511499404907227
],
[
10.514792442321777,
6.629310607910156,
23.001657485961914
],
[
2.9056072235107426,
0.27464380860328674,
15.52191162109375
],
[
5.640186309814454,
4.710294723510742,
17.545665740966797
],
[
1.8355934619903567,
1.532961130142212,
24.11550712585449
],
[
8.945184707641603,
7.470401287078857,
20.794443130493164
],
[
5.140592098236084,
4.293067932128906,
27.364284515380856
],
[
7.1191773414611825,
2.4316012859344482,
22.454975128173828
],
[
1.2366461753845215,
5.6089348793029785,
15.430182456970215
],
[
3.6616010665893555,
6.571761608123779,
22.454975128173828
],
[
5.73953914642334,
0.21709436178207397,
15.430182456970213
],
[
6.01967716217041,
8.282866477966309,
24.763166427612305
],
[
8.097615242004396,
1.9281995296478271,
17.738372802734375
],
[
4.676151752471925,
0.6495524644851685,
20.293476104736328
],
[
2.59821367263794,
7.0042195320129395,
27.318271636962887
],
[
1.4726386070251467,
4.485493183135986,
20.293476104736328
],
[
7.355169773101807,
1.3081599473953247,
27.318271636962887
],
[
9.223190307617188,
4.446925640106201,
24.763166427612305
],
[
3.3406593799591064,
7.6242589950561515,
17.738372802734375
],
[
11.361579895019531,
9.488408088684082,
22.453527450561523
],
[
3.752394437789917,
3.1337411403656006,
14.973780632019041
],
[
9.618129730224611,
8.032398223876953,
25.464149475097656
],
[
2.008944034576416,
1.6777315139770508,
17.98440361022949
],
[
8.00147342681885,
5.853948593139648,
27.903953552246094
],
[
8.887308120727539,
5.504201412200928,
28.95722198486328
],
[
7.9552955627441415,
6.869571685791016,
27.821628570556637
],
[
7.071563243865967,
5.486529827117919,
28.105625152587887
],
[
8.841035842895508,
4.574893474578857,
29.3751277923584
],
[
9.569885253906252,
6.1822829246521,
29.295888900756836
]
],
"chemical_formula_anonymous": "AB2C10D10E20",
"chemical_formula_descriptive": "Zr20 Ga40 Co20 H4 N2",
"chemical_formula_reduced": "Co10Ga20H2NZr10",
"dimension_types": [
1,
1,
1
],
"elements": [
"Co",
"Ga",
"H",
"N",
"Zr"
],
"elements_ratios": [
0.23255813953488372,
0.46511627906976744,
0.046511627906976744,
0.023255813953488372,
0.23255813953488372
],
"lattice_vectors": [
[
9.687124252319336,
0,
0.45495277643203735
],
[
1.7266544103622437,
9.532000541687012,
0.45495277643203735
],
[
0,
0,
41.23885726928711
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 86,
"species": [
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ga"
],
"concentration": [
1
],
"mass": null,
"name": "Ga",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Zr"
],
"concentration": [
1
],
"mass": null,
"name": "Zr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"N",
"N",
"H",
"H",
"H",
"H"
],
"system_name": "H4 N2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
1,
0,
1
] |
{
"shift": 0.067,
"sites_coords": [
[
8,
5.85,
27.9
]
],
"top": true
}
|
[] |
[] |
oc20
|
H4 C2 + Sr12 Pd60 -> Sr12 Pd60 H4 C2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
21.143409729003906
],
[
3.881522655487061,
3.2741110324859624,
19.011533737182617
],
[
2.685051441192627,
6.548222541809082,
21.861454010009766
],
[
0,
0,
28.257080078125
],
[
3.881522655487061,
3.2741110324859624,
26.12520408630371
],
[
2.685051441192627,
6.548222541809082,
28.97512435913086
],
[
5.077993869781494,
0,
23.275283813476562
],
[
8.959516525268555,
3.2741110324859624,
21.143409729003906
],
[
7.763045310974121,
6.548222541809082,
23.993328094482422
],
[
5.077993869781494,
0,
30.388954162597656
],
[
8.959516525268555,
3.2741110324859624,
28.257080078125004
],
[
7.763045310974121,
6.548222541809082,
31.10700035095215
],
[
5.671556949615478,
7.63959264755249,
21.861454010009766
],
[
2.986505508422852,
1.0913703441619873,
21.143409729003906
],
[
1.7900342941284177,
4.365481376647949,
16.87965774536133
],
[
2.538996934890747,
0,
18.652511596679688
],
[
1.3425257205963135,
3.2741110324859624,
21.50243186950684
],
[
5.224048614501953,
6.548222541809082,
19.370555877685547
],
[
0,
0,
17.58657455444336
],
[
3.881522655487061,
3.2741110324859624,
22.568368911743164
],
[
2.685051441192627,
6.548222541809082,
18.30461883544922
],
[
1.9407613277435303,
1.6370556354522705,
16.5206356048584
],
[
0.7442901134490967,
4.911166667938232,
19.370555877685547
],
[
4.625812530517578,
8.185277938842773,
24.352352142333984
],
[
3.5800685882568355,
8.730962753295898,
19.72957801818848
],
[
0.8950172066688536,
2.1827406883239746,
19.011533737182617
],
[
4.7765398025512695,
5.4568519592285165,
23.993330001831055
],
[
5.671556949615478,
7.63959264755249,
28.97512435913086
],
[
2.986505508422852,
1.0913703441619873,
28.257080078125
],
[
1.7900342941284177,
4.365481376647949,
23.993330001831055
],
[
2.538996934890747,
0,
25.76618194580078
],
[
1.3425257205963135,
3.2741110324859624,
28.61610221862793
],
[
5.224048614501953,
6.548222541809082,
26.48422622680664
],
[
0,
0,
24.700244903564453
],
[
3.881522655487061,
3.2741110324859624,
29.682039260864258
],
[
2.685051441192627,
6.548222541809082,
25.418289184570316
],
[
1.9407613277435303,
1.6370556354522705,
23.634305953979492
],
[
0.7442901134490967,
4.911166667938232,
26.48422622680664
],
[
4.625812530517578,
8.185277938842773,
31.466022491455078
],
[
3.5800685882568355,
8.730962753295898,
26.843248367309574
],
[
0.8950172066688536,
2.1827406883239746,
26.125204086303714
],
[
4.7765398025512695,
5.4568519592285165,
31.107000350952152
],
[
10.749550819396973,
7.63959264755249,
23.993330001831055
],
[
8.064499855041504,
1.0913703441619873,
23.275283813476562
],
[
6.868028163909911,
4.365481376647949,
19.011533737182617
],
[
7.61699104309082,
0,
20.784387588500977
],
[
6.420519828796386,
3.2741110324859624,
23.634305953979492
],
[
10.302042007446289,
6.548222541809082,
21.502431869506836
],
[
5.077993869781494,
0,
19.718448638916016
],
[
8.959516525268555,
3.2741110324859624,
24.700244903564453
],
[
7.763045310974121,
6.548222541809082,
20.436494827270508
],
[
7.0187554359436035,
1.6370556354522705,
18.652511596679688
],
[
5.822284221649169,
4.911166667938232,
21.502431869506836
],
[
9.70380687713623,
8.185277938842773,
26.48422622680664
],
[
8.658062934875488,
8.730962753295898,
21.861454010009766
],
[
5.973011016845704,
2.1827406883239746,
21.14340972900391
],
[
9.85453414916992,
5.4568519592285165,
26.12520408630371
],
[
10.749550819396973,
7.63959264755249,
31.106998443603516
],
[
8.064499855041504,
1.0913703441619873,
30.388954162597656
],
[
6.868028163909911,
4.365481376647949,
26.12520408630371
],
[
7.61699104309082,
0,
27.898056030273438
],
[
6.420519828796386,
3.2741110324859624,
30.747976303100586
],
[
10.302042007446289,
6.548222541809082,
28.61610221862793
],
[
5.077993869781494,
0,
26.83211898803711
],
[
8.959516525268555,
3.2741110324859624,
31.813915252685547
],
[
7.763045310974121,
6.548222541809082,
27.550165176391605
],
[
7.0187554359436035,
1.6370556354522705,
25.76618194580078
],
[
5.822284221649169,
4.911166667938232,
28.616102218627933
],
[
9.70380687713623,
8.185277938842773,
33.59789657592774
],
[
8.658062934875488,
8.730962753295898,
28.97512435913086
],
[
5.973011016845704,
2.1827406883239746,
28.257080078125004
],
[
9.85453414916992,
5.4568519592285165,
33.23887634277344
]
],
"chemical_formula_anonymous": "AB5",
"chemical_formula_descriptive": "Sr12 Pd60",
"chemical_formula_reduced": "Pd5Sr",
"dimension_types": [
1,
1,
0
],
"elements": [
"Pd",
"Sr"
],
"elements_ratios": [
0.8333333333333334,
0.16666666666666666
],
"lattice_vectors": [
[
10.155987739562988,
0,
4.263750076293945
],
[
1.4885802268981934,
9.822333335876465,
3.567965030670166
],
[
0,
0,
42.68202209472656
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 72,
"species": [
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sr"
],
"concentration": [
1
],
"mass": null,
"name": "Sr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
3.547336578369141,
3.1729021072387695,
31.788326263427734
],
[
4.9068498611450195,
3.5846343040466313,
31.52883338928223
],
[
3.4342782497406006,
2.3329052925109863,
32.441375732421875
],
[
2.954312801361084,
3.8618416786193848,
32.35271453857422
],
[
5.666195869445801,
3.0088477134704594,
32.01536560058594
],
[
5.186230182647706,
4.537784099578857,
31.92670440673828
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "H4 C2",
"chemical_formula_reduced": "CH2",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H"
],
"elements_ratios": [
0.3333333333333333,
0.6666666666666666
],
"lattice_vectors": [
[
10.155987739562988,
0,
4.263750076293945
],
[
1.4885802268981934,
9.822333335876465,
3.567965030670166
],
[
0,
0,
42.68202209472656
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"C",
"C",
"H",
"H",
"H",
"H"
],
"system_name": "H4 C2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
21.143409729003906
],
[
3.881522655487061,
3.2741110324859624,
19.011533737182617
],
[
2.685051441192627,
6.548222541809082,
21.861454010009766
],
[
0,
0,
28.257080078125
],
[
3.881522655487061,
3.2741110324859624,
26.12520408630371
],
[
2.685051441192627,
6.548222541809082,
28.97512435913086
],
[
5.077993869781494,
0,
23.275283813476562
],
[
8.959516525268555,
3.2741110324859624,
21.143409729003906
],
[
7.763045310974121,
6.548222541809082,
23.993328094482422
],
[
5.077993869781494,
0,
30.388954162597656
],
[
8.959516525268555,
3.2741110324859624,
28.257080078125004
],
[
7.763045310974121,
6.548222541809082,
31.10700035095215
],
[
5.671556949615478,
7.63959264755249,
21.861454010009766
],
[
2.986505508422852,
1.0913703441619873,
21.143409729003906
],
[
1.7900342941284177,
4.365481376647949,
16.87965774536133
],
[
2.538996934890747,
0,
18.652511596679688
],
[
1.3425257205963135,
3.2741110324859624,
21.50243186950684
],
[
5.224048614501953,
6.548222541809082,
19.370555877685547
],
[
0,
0,
17.58657455444336
],
[
3.881522655487061,
3.2741110324859624,
22.568368911743164
],
[
2.685051441192627,
6.548222541809082,
18.30461883544922
],
[
1.9407613277435303,
1.6370556354522705,
16.5206356048584
],
[
0.7442901134490967,
4.911166667938232,
19.370555877685547
],
[
4.625812530517578,
8.185277938842773,
24.352352142333984
],
[
3.5800685882568355,
8.730962753295898,
19.72957801818848
],
[
0.8950172066688536,
2.1827406883239746,
19.011533737182617
],
[
4.7765398025512695,
5.4568519592285165,
23.993330001831055
],
[
5.671556949615478,
7.63959264755249,
28.97512435913086
],
[
2.986505508422852,
1.0913703441619873,
28.257080078125
],
[
1.7900342941284177,
4.365481376647949,
23.993330001831055
],
[
2.538996934890747,
0,
25.76618194580078
],
[
1.3425257205963135,
3.2741110324859624,
28.61610221862793
],
[
5.224048614501953,
6.548222541809082,
26.48422622680664
],
[
0,
0,
24.700244903564453
],
[
3.881522655487061,
3.2741110324859624,
29.682039260864258
],
[
2.685051441192627,
6.548222541809082,
25.418289184570316
],
[
1.9407613277435303,
1.6370556354522705,
23.634305953979492
],
[
0.7442901134490967,
4.911166667938232,
26.48422622680664
],
[
4.625812530517578,
8.185277938842773,
31.466022491455078
],
[
3.5800685882568355,
8.730962753295898,
26.843248367309574
],
[
0.8950172066688536,
2.1827406883239746,
26.125204086303714
],
[
4.7765398025512695,
5.4568519592285165,
31.107000350952152
],
[
10.749550819396973,
7.63959264755249,
23.993330001831055
],
[
8.064499855041504,
1.0913703441619873,
23.275283813476562
],
[
6.868028163909911,
4.365481376647949,
19.011533737182617
],
[
7.61699104309082,
0,
20.784387588500977
],
[
6.420519828796386,
3.2741110324859624,
23.634305953979492
],
[
10.302042007446289,
6.548222541809082,
21.502431869506836
],
[
5.077993869781494,
0,
19.718448638916016
],
[
8.959516525268555,
3.2741110324859624,
24.700244903564453
],
[
7.763045310974121,
6.548222541809082,
20.436494827270508
],
[
7.0187554359436035,
1.6370556354522705,
18.652511596679688
],
[
5.822284221649169,
4.911166667938232,
21.502431869506836
],
[
9.70380687713623,
8.185277938842773,
26.48422622680664
],
[
8.658062934875488,
8.730962753295898,
21.861454010009766
],
[
5.973011016845704,
2.1827406883239746,
21.14340972900391
],
[
9.85453414916992,
5.4568519592285165,
26.12520408630371
],
[
10.749550819396973,
7.63959264755249,
31.106998443603516
],
[
8.064499855041504,
1.0913703441619873,
30.388954162597656
],
[
6.868028163909911,
4.365481376647949,
26.12520408630371
],
[
7.61699104309082,
0,
27.898056030273438
],
[
6.420519828796386,
3.2741110324859624,
30.747976303100586
],
[
10.302042007446289,
6.548222541809082,
28.61610221862793
],
[
5.077993869781494,
0,
26.83211898803711
],
[
8.959516525268555,
3.2741110324859624,
31.813915252685547
],
[
7.763045310974121,
6.548222541809082,
27.550165176391605
],
[
7.0187554359436035,
1.6370556354522705,
25.76618194580078
],
[
5.822284221649169,
4.911166667938232,
28.616102218627933
],
[
9.70380687713623,
8.185277938842773,
33.59789657592774
],
[
8.658062934875488,
8.730962753295898,
28.97512435913086
],
[
5.973011016845704,
2.1827406883239746,
28.257080078125004
],
[
9.85453414916992,
5.4568519592285165,
33.23887634277344
],
[
3.547336578369141,
3.1729021072387695,
31.788326263427734
],
[
4.9068498611450195,
3.5846343040466313,
31.52883338928223
],
[
3.4342782497406006,
2.3329052925109863,
32.441375732421875
],
[
2.954312801361084,
3.8618416786193848,
32.35271453857422
],
[
5.666195869445801,
3.0088477134704594,
32.01536560058594
],
[
5.186230182647706,
4.537784099578857,
31.92670440673828
]
],
"chemical_formula_anonymous": "AB2C6D30",
"chemical_formula_descriptive": "Sr12 Pd60 H4 C2",
"chemical_formula_reduced": "CH2Pd30Sr6",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"H",
"Pd",
"Sr"
],
"elements_ratios": [
0.02564102564102564,
0.05128205128205128,
0.7692307692307693,
0.15384615384615385
],
"lattice_vectors": [
[
10.155987739562988,
0,
4.263750076293945
],
[
1.4885802268981934,
9.822333335876465,
3.567965030670166
],
[
0,
0,
42.68202209472656
]
],
"nelements": 4,
"nperiodic_dimensions": 3,
"nsites": 78,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Pd"
],
"concentration": [
1
],
"mass": null,
"name": "Pd",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sr"
],
"concentration": [
1
],
"mass": null,
"name": "Sr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"C",
"C",
"H",
"H",
"H",
"H"
],
"system_name": "H4 C2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
2,
0,
1
] |
{
"shift": 0.056,
"sites_coords": [
[
3.55,
3.17,
31.79
],
[
4.91,
3.58,
31.53
]
],
"top": true
}
|
[] |
[] |
oc20
|
H3 C1 N2 + Sc30 Cl48 -> Sc30 H3 C1 N2 Cl48
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
23.91384506225586
],
[
1.8039802312850954,
13.923949241638182,
19.758771896362305
],
[
1.8039802312850954,
0.19454094767570493,
14.825642585754395
],
[
0,
12.53898811340332,
17.370384216308594
],
[
0,
1.5795029401779173,
17.214031219482422
],
[
1.8039802312850954,
7.059245109558105,
17.292207717895508
],
[
0,
6.864704132080077,
26.380411148071286
],
[
0,
7.253786087036133,
21.86905860900879
],
[
1.8039802312850954,
5.479742527008056,
23.992021560668945
],
[
1.8039802312850954,
8.63874816894531,
24.2574462890625
],
[
3.607960462570191,
0,
23.91384506225586
],
[
5.411940574645996,
13.923949241638182,
19.758771896362305
],
[
5.411940574645996,
0.19454094767570493,
14.825642585754395
],
[
3.607960462570191,
12.53898811340332,
17.370384216308594
],
[
3.607960462570191,
1.5795029401779173,
17.214031219482422
],
[
5.411940574645996,
7.059245109558105,
17.292207717895508
],
[
3.607960462570191,
6.864704132080077,
26.380411148071286
],
[
3.607960462570191,
7.253786087036133,
21.86905860900879
],
[
5.411940574645996,
5.479742527008056,
23.992021560668945
],
[
5.411940574645996,
8.63874816894531,
24.2574462890625
],
[
7.215920925140382,
0,
23.91384506225586
],
[
9.019901275634767,
13.923949241638182,
19.758771896362305
],
[
9.019901275634767,
0.19454094767570493,
14.825642585754395
],
[
7.215920925140382,
12.53898811340332,
17.370384216308594
],
[
7.215920925140382,
1.5795029401779173,
17.214031219482422
],
[
9.019901275634767,
7.059245109558105,
17.292207717895508
],
[
7.215920925140382,
6.864704132080077,
26.380411148071286
],
[
7.215920925140382,
7.253786087036133,
21.86905860900879
],
[
9.019901275634767,
5.479742527008056,
23.992021560668945
],
[
9.019901275634767,
8.63874816894531,
24.2574462890625
],
[
1.8039802312850954,
11.487322807312012,
19.03034210205078
],
[
1.8039802312850954,
2.631167888641357,
15.554072380065918
],
[
0,
8.85413360595703,
17.07098960876465
],
[
0,
5.264357089996337,
17.513425827026367
],
[
1.8039802312850954,
11.791748046875,
15.558371543884277
],
[
1.8039802312850954,
2.3267424106597896,
19.026042938232422
],
[
0,
0.3327147960662841,
26.55551528930664
],
[
0,
13.785776138305662,
21.6939525604248
],
[
0,
4.428077220916747,
25.651979446411133
],
[
0,
9.69041347503662,
22.597488403320312
],
[
1.8039802312850954,
1.7948883771896362,
23.692626953125
],
[
1.8039802312850954,
12.323601722717285,
24.556842803955078
],
[
0,
4.732502937316894,
22.180009841918945
],
[
0,
9.385987281799315,
26.0694580078125
],
[
1.8039802312850954,
7.391960144042969,
19.93387794494629
],
[
1.8039802312850954,
6.7265305519104,
14.650537490844727
],
[
5.411940574645996,
11.487322807312012,
19.03034210205078
],
[
5.411940574645996,
2.631167888641357,
15.554072380065918
],
[
3.607960462570191,
8.85413360595703,
17.07098960876465
],
[
3.607960462570191,
5.264357089996337,
17.513425827026367
],
[
5.411940574645996,
11.791748046875,
15.558371543884277
],
[
5.411940574645996,
2.3267424106597896,
19.026042938232422
],
[
3.607960462570191,
0.3327147960662841,
26.55551528930664
],
[
3.607960462570191,
13.785776138305662,
21.6939525604248
],
[
3.607960462570191,
4.428077220916747,
25.651979446411133
],
[
3.607960462570191,
9.69041347503662,
22.597488403320312
],
[
5.411940574645996,
1.7948883771896362,
23.692626953125
],
[
5.411940574645996,
12.323601722717285,
24.556842803955078
],
[
3.607960462570191,
4.732502937316894,
22.180009841918945
],
[
3.607960462570191,
9.385987281799315,
26.0694580078125
],
[
5.411940574645996,
7.391960144042969,
19.93387794494629
],
[
5.411940574645996,
6.7265305519104,
14.650537490844727
],
[
9.019901275634767,
11.487322807312012,
19.03034210205078
],
[
9.019901275634767,
2.631167888641357,
15.554072380065918
],
[
7.215920925140382,
8.85413360595703,
17.07098960876465
],
[
7.215920925140382,
5.264357089996337,
17.513425827026367
],
[
9.019901275634767,
11.791748046875,
15.558371543884277
],
[
9.019901275634767,
2.3267424106597896,
19.026042938232422
],
[
7.215920925140382,
0.3327147960662841,
26.55551528930664
],
[
7.215920925140382,
13.785776138305662,
21.6939525604248
],
[
7.215920925140382,
4.428077220916747,
25.651979446411133
],
[
7.215920925140382,
9.69041347503662,
22.597488403320312
],
[
9.019901275634767,
1.7948883771896362,
23.692626953125
],
[
9.019901275634767,
12.323601722717285,
24.556842803955078
],
[
7.215920925140382,
4.732502937316894,
22.180009841918945
],
[
7.215920925140382,
9.385987281799315,
26.0694580078125
],
[
9.019901275634767,
7.391960144042969,
19.93387794494629
],
[
9.019901275634767,
6.7265305519104,
14.650537490844727
]
],
"chemical_formula_anonymous": "A5B8",
"chemical_formula_descriptive": "Sc30 Cl48",
"chemical_formula_reduced": "Cl8Sc5",
"dimension_types": [
1,
1,
0
],
"elements": [
"Cl",
"Sc"
],
"elements_ratios": [
0.6153846153846154,
0.38461538461538464
],
"lattice_vectors": [
[
10.823881149291992,
0,
0
],
[
0,
14.118490219116211,
0.4217778444290161
],
[
0,
0,
40.99516296386719
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 78,
"species": [
{
"attached": null,
"chemical_symbols": [
"Cl"
],
"concentration": [
1
],
"mass": null,
"name": "Cl",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
1.8039802312850954,
9.38506031036377,
26.079416275024414
],
[
1.8039802312850954,
9.25336742401123,
27.49329566955566
],
[
1.8039802312850954,
9.117037773132324,
28.956960678100582
],
[
1.8039802312850954,
10.088427543640137,
29.4056282043457
],
[
0.9303223490715028,
8.5817289352417,
29.265289306640625
],
[
2.6776382923126225,
8.5817289352417,
29.265289306640625
]
],
"chemical_formula_anonymous": "AB2C3",
"chemical_formula_descriptive": "H3 C1 N2",
"chemical_formula_reduced": "CH3N2",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H",
"N"
],
"elements_ratios": [
0.16666666666666666,
0.5,
0.3333333333333333
],
"lattice_vectors": [
[
10.823881149291992,
0,
0
],
[
0,
14.118490219116211,
0.4217778444290161
],
[
0,
0,
40.99516296386719
]
],
"nelements": 3,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"C",
"H",
"H",
"H"
],
"system_name": "H3 C1 N2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
0,
23.91384506225586
],
[
1.8039802312850954,
13.923949241638182,
19.758771896362305
],
[
1.8039802312850954,
0.19454094767570493,
14.825642585754395
],
[
0,
12.53898811340332,
17.370384216308594
],
[
0,
1.5795029401779173,
17.214031219482422
],
[
1.8039802312850954,
7.059245109558105,
17.292207717895508
],
[
0,
6.864704132080077,
26.380411148071286
],
[
0,
7.253786087036133,
21.86905860900879
],
[
1.8039802312850954,
5.479742527008056,
23.992021560668945
],
[
1.8039802312850954,
8.63874816894531,
24.2574462890625
],
[
3.607960462570191,
0,
23.91384506225586
],
[
5.411940574645996,
13.923949241638182,
19.758771896362305
],
[
5.411940574645996,
0.19454094767570493,
14.825642585754395
],
[
3.607960462570191,
12.53898811340332,
17.370384216308594
],
[
3.607960462570191,
1.5795029401779173,
17.214031219482422
],
[
5.411940574645996,
7.059245109558105,
17.292207717895508
],
[
3.607960462570191,
6.864704132080077,
26.380411148071286
],
[
3.607960462570191,
7.253786087036133,
21.86905860900879
],
[
5.411940574645996,
5.479742527008056,
23.992021560668945
],
[
5.411940574645996,
8.63874816894531,
24.2574462890625
],
[
7.215920925140382,
0,
23.91384506225586
],
[
9.019901275634767,
13.923949241638182,
19.758771896362305
],
[
9.019901275634767,
0.19454094767570493,
14.825642585754395
],
[
7.215920925140382,
12.53898811340332,
17.370384216308594
],
[
7.215920925140382,
1.5795029401779173,
17.214031219482422
],
[
9.019901275634767,
7.059245109558105,
17.292207717895508
],
[
7.215920925140382,
6.864704132080077,
26.380411148071286
],
[
7.215920925140382,
7.253786087036133,
21.86905860900879
],
[
9.019901275634767,
5.479742527008056,
23.992021560668945
],
[
9.019901275634767,
8.63874816894531,
24.2574462890625
],
[
1.8039802312850954,
11.487322807312012,
19.03034210205078
],
[
1.8039802312850954,
2.631167888641357,
15.554072380065918
],
[
0,
8.85413360595703,
17.07098960876465
],
[
0,
5.264357089996337,
17.513425827026367
],
[
1.8039802312850954,
11.791748046875,
15.558371543884277
],
[
1.8039802312850954,
2.3267424106597896,
19.026042938232422
],
[
0,
0.3327147960662841,
26.55551528930664
],
[
0,
13.785776138305662,
21.6939525604248
],
[
0,
4.428077220916747,
25.651979446411133
],
[
0,
9.69041347503662,
22.597488403320312
],
[
1.8039802312850954,
1.7948883771896362,
23.692626953125
],
[
1.8039802312850954,
12.323601722717285,
24.556842803955078
],
[
0,
4.732502937316894,
22.180009841918945
],
[
0,
9.385987281799315,
26.0694580078125
],
[
1.8039802312850954,
7.391960144042969,
19.93387794494629
],
[
1.8039802312850954,
6.7265305519104,
14.650537490844727
],
[
5.411940574645996,
11.487322807312012,
19.03034210205078
],
[
5.411940574645996,
2.631167888641357,
15.554072380065918
],
[
3.607960462570191,
8.85413360595703,
17.07098960876465
],
[
3.607960462570191,
5.264357089996337,
17.513425827026367
],
[
5.411940574645996,
11.791748046875,
15.558371543884277
],
[
5.411940574645996,
2.3267424106597896,
19.026042938232422
],
[
3.607960462570191,
0.3327147960662841,
26.55551528930664
],
[
3.607960462570191,
13.785776138305662,
21.6939525604248
],
[
3.607960462570191,
4.428077220916747,
25.651979446411133
],
[
3.607960462570191,
9.69041347503662,
22.597488403320312
],
[
5.411940574645996,
1.7948883771896362,
23.692626953125
],
[
5.411940574645996,
12.323601722717285,
24.556842803955078
],
[
3.607960462570191,
4.732502937316894,
22.180009841918945
],
[
3.607960462570191,
9.385987281799315,
26.0694580078125
],
[
5.411940574645996,
7.391960144042969,
19.93387794494629
],
[
5.411940574645996,
6.7265305519104,
14.650537490844727
],
[
9.019901275634767,
11.487322807312012,
19.03034210205078
],
[
9.019901275634767,
2.631167888641357,
15.554072380065918
],
[
7.215920925140382,
8.85413360595703,
17.07098960876465
],
[
7.215920925140382,
5.264357089996337,
17.513425827026367
],
[
9.019901275634767,
11.791748046875,
15.558371543884277
],
[
9.019901275634767,
2.3267424106597896,
19.026042938232422
],
[
7.215920925140382,
0.3327147960662841,
26.55551528930664
],
[
7.215920925140382,
13.785776138305662,
21.6939525604248
],
[
7.215920925140382,
4.428077220916747,
25.651979446411133
],
[
7.215920925140382,
9.69041347503662,
22.597488403320312
],
[
9.019901275634767,
1.7948883771896362,
23.692626953125
],
[
9.019901275634767,
12.323601722717285,
24.556842803955078
],
[
7.215920925140382,
4.732502937316894,
22.180009841918945
],
[
7.215920925140382,
9.385987281799315,
26.0694580078125
],
[
9.019901275634767,
7.391960144042969,
19.93387794494629
],
[
9.019901275634767,
6.7265305519104,
14.650537490844727
],
[
1.8039802312850954,
9.38506031036377,
26.079416275024414
],
[
1.8039802312850954,
9.25336742401123,
27.49329566955566
],
[
1.8039802312850954,
9.117037773132324,
28.956960678100582
],
[
1.8039802312850954,
10.088427543640137,
29.4056282043457
],
[
0.9303223490715028,
8.5817289352417,
29.265289306640625
],
[
2.6776382923126225,
8.5817289352417,
29.265289306640625
]
],
"chemical_formula_anonymous": "AB2C3D30E48",
"chemical_formula_descriptive": "Sc30 H3 C1 N2 Cl48",
"chemical_formula_reduced": "CCl48H3N2Sc30",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"Cl",
"H",
"N",
"Sc"
],
"elements_ratios": [
0.011904761904761904,
0.5714285714285714,
0.03571428571428571,
0.023809523809523808,
0.35714285714285715
],
"lattice_vectors": [
[
10.823881149291992,
0,
0
],
[
0,
14.118490219116211,
0.4217778444290161
],
[
0,
0,
40.99516296386719
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 84,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Cl"
],
"concentration": [
1
],
"mass": null,
"name": "Cl",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sc"
],
"concentration": [
1
],
"mass": null,
"name": "Sc",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"N",
"N",
"C",
"H",
"H",
"H"
],
"system_name": "H3 C1 N2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
1,
0,
-1
] |
{
"shift": 0.25,
"sites_coords": [
[
1.8,
9.39,
26.08
]
],
"top": true
}
|
[] |
[] |
oc20
|
H4 C2 + V48 Ge16 -> V48 Ge16 H4 C2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
4.278417110443114,
14.714499473571777
],
[
3.3809497356414795,
1.7004671096801758,
16.901962280273434
],
[
0,
7.371956825256348,
18.36027145385742
],
[
3.3809497356414795,
6.856367111206054,
12.527036666870117
],
[
0,
3.247236967086792,
18.72484970092773
],
[
3.3809497356414795,
2.73164701461792,
12.891613960266112
],
[
0,
0.15369713306427002,
15.079076766967773
],
[
3.3809497356414795,
5.82518720626831,
16.537385940551758
],
[
6.761899471282959,
4.278417110443114,
14.714499473571777
],
[
10.14284896850586,
1.7004671096801758,
16.901962280273434
],
[
6.761899471282959,
7.371956825256348,
18.36027145385742
],
[
10.14284896850586,
6.856367111206054,
12.527036666870117
],
[
6.761899471282959,
3.247236967086792,
18.72484970092773
],
[
10.14284896850586,
2.73164701461792,
12.891613960266112
],
[
6.761899471282959,
0.15369713306427002,
15.079076766967773
],
[
10.14284896850586,
5.82518720626831,
16.537385940551758
],
[
0.8452374339103699,
2.087159633636474,
13.43847942352295
],
[
4.226187229156494,
7.758649349212646,
14.896788597106934
],
[
0.8452374339103699,
5.180699348449707,
17.08425140380859
],
[
4.226187229156494,
4.665109634399414,
11.251016616821289
],
[
5.916661739349366,
6.211879730224609,
13.07390308380127
],
[
2.535712242126465,
3.633929491043091,
15.26136589050293
],
[
5.916661739349366,
1.055979609489441,
17.448829650878906
],
[
2.535712242126465,
0.540389597415924,
11.615593910217285
],
[
1.6904748678207397,
6.3407769203186035,
14.532211303710936
],
[
5.07142448425293,
3.7628271579742427,
16.71967506408691
],
[
1.6904748678207397,
1.1848771572113035,
18.907136917114258
],
[
5.07142448425293,
0.6692871451377869,
13.07390308380127
],
[
5.916661739349366,
3.376134634017944,
12.344748497009277
],
[
2.535712242126465,
0.7981846332550049,
14.532211303710938
],
[
5.916661739349366,
6.469674587249756,
15.990520477294922
],
[
2.535712242126465,
3.8917245864868164,
18.177982330322262
],
[
4.226187229156494,
4.9229044914245605,
14.167634010314941
],
[
0.8452374339103699,
2.344954490661621,
16.3550968170166
],
[
4.226187229156494,
8.016444206237793,
17.813405990600586
],
[
0.8452374339103699,
7.5008544921875,
11.980171203613281
],
[
1.6904748678207397,
4.794006824493408,
12.709325790405273
],
[
5.07142448425293,
2.2160570621490474,
14.896788597106932
],
[
1.6904748678207397,
7.887547016143798,
16.355096817016598
],
[
5.07142448425293,
5.3095970153808585,
18.542560577392578
],
[
7.6071367263793945,
2.087159633636474,
13.43847942352295
],
[
10.988086700439455,
7.758649349212646,
14.896788597106934
],
[
7.6071367263793945,
5.180699348449707,
17.08425140380859
],
[
10.988086700439455,
4.665109634399414,
11.251016616821289
],
[
12.678561210632324,
6.211879730224609,
13.07390308380127
],
[
9.297611236572267,
3.633929491043091,
15.26136589050293
],
[
12.678561210632324,
1.055979609489441,
17.448829650878906
],
[
9.297611236572267,
0.540389597415924,
11.615593910217285
],
[
8.452374458312988,
6.3407769203186035,
14.532211303710936
],
[
11.833323478698732,
3.7628271579742427,
16.71967506408691
],
[
8.452374458312988,
1.1848771572113035,
18.907136917114258
],
[
11.833323478698732,
0.6692871451377869,
13.07390308380127
],
[
12.678561210632324,
3.376134634017944,
12.344748497009277
],
[
9.297611236572267,
0.7981846332550049,
14.532211303710938
],
[
12.678561210632324,
6.469674587249756,
15.990520477294922
],
[
9.297611236572267,
3.8917245864868164,
18.177982330322262
],
[
10.988086700439455,
4.9229044914245605,
14.167634010314941
],
[
7.6071367263793945,
2.344954490661621,
16.3550968170166
],
[
10.988086700439455,
8.016444206237793,
17.813405990600586
],
[
7.6071367263793945,
7.5008544921875,
11.980171203613281
],
[
8.452374458312988,
4.794006824493408,
12.709325790405273
],
[
11.833323478698732,
2.2160570621490474,
14.896788597106932
],
[
8.452374458312988,
7.887547016143798,
16.355096817016598
],
[
11.833323478698732,
5.3095970153808585,
18.542560577392578
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "V48 Ge16",
"chemical_formula_reduced": "GeV3",
"dimension_types": [
1,
1,
0
],
"elements": [
"Ge",
"V"
],
"elements_ratios": [
0.25,
0.75
],
"lattice_vectors": [
[
13.523798942565918,
0,
0
],
[
0,
8.24944019317627,
-0.7291543483734131
],
[
0,
0,
31.3536376953125
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 64,
"species": [
{
"attached": null,
"chemical_symbols": [
"Ge"
],
"concentration": [
1
],
"mass": null,
"name": "Ge",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
2.2463650703430176,
4.0520195960998535,
20.15816307067871
],
[
1.1587045192718506,
4.654571056365966,
19.4239559173584
],
[
3.03106164932251,
4.717096328735352,
20.452737808227536
],
[
2.0021514892578125,
3.6920347213745113,
21.135723114013672
],
[
1.2454452514648438,
5.7063069343566895,
19.247385025024414
],
[
0.21653522551059723,
4.681245803833008,
19.930370330810543
]
],
"chemical_formula_anonymous": "AB2",
"chemical_formula_descriptive": "H4 C2",
"chemical_formula_reduced": "CH2",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H"
],
"elements_ratios": [
0.3333333333333333,
0.6666666666666666
],
"lattice_vectors": [
[
13.523798942565918,
0,
0
],
[
0,
8.24944019317627,
-0.7291543483734131
],
[
0,
0,
31.3536376953125
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"C",
"C",
"H",
"H",
"H",
"H"
],
"system_name": "H4 C2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
4.278417110443114,
14.714499473571777
],
[
3.3809497356414795,
1.7004671096801758,
16.901962280273434
],
[
0,
7.371956825256348,
18.36027145385742
],
[
3.3809497356414795,
6.856367111206054,
12.527036666870117
],
[
0,
3.247236967086792,
18.72484970092773
],
[
3.3809497356414795,
2.73164701461792,
12.891613960266112
],
[
0,
0.15369713306427002,
15.079076766967773
],
[
3.3809497356414795,
5.82518720626831,
16.537385940551758
],
[
6.761899471282959,
4.278417110443114,
14.714499473571777
],
[
10.14284896850586,
1.7004671096801758,
16.901962280273434
],
[
6.761899471282959,
7.371956825256348,
18.36027145385742
],
[
10.14284896850586,
6.856367111206054,
12.527036666870117
],
[
6.761899471282959,
3.247236967086792,
18.72484970092773
],
[
10.14284896850586,
2.73164701461792,
12.891613960266112
],
[
6.761899471282959,
0.15369713306427002,
15.079076766967773
],
[
10.14284896850586,
5.82518720626831,
16.537385940551758
],
[
0.8452374339103699,
2.087159633636474,
13.43847942352295
],
[
4.226187229156494,
7.758649349212646,
14.896788597106934
],
[
0.8452374339103699,
5.180699348449707,
17.08425140380859
],
[
4.226187229156494,
4.665109634399414,
11.251016616821289
],
[
5.916661739349366,
6.211879730224609,
13.07390308380127
],
[
2.535712242126465,
3.633929491043091,
15.26136589050293
],
[
5.916661739349366,
1.055979609489441,
17.448829650878906
],
[
2.535712242126465,
0.540389597415924,
11.615593910217285
],
[
1.6904748678207397,
6.3407769203186035,
14.532211303710936
],
[
5.07142448425293,
3.7628271579742427,
16.71967506408691
],
[
1.6904748678207397,
1.1848771572113035,
18.907136917114258
],
[
5.07142448425293,
0.6692871451377869,
13.07390308380127
],
[
5.916661739349366,
3.376134634017944,
12.344748497009277
],
[
2.535712242126465,
0.7981846332550049,
14.532211303710938
],
[
5.916661739349366,
6.469674587249756,
15.990520477294922
],
[
2.535712242126465,
3.8917245864868164,
18.177982330322262
],
[
4.226187229156494,
4.9229044914245605,
14.167634010314941
],
[
0.8452374339103699,
2.344954490661621,
16.3550968170166
],
[
4.226187229156494,
8.016444206237793,
17.813405990600586
],
[
0.8452374339103699,
7.5008544921875,
11.980171203613281
],
[
1.6904748678207397,
4.794006824493408,
12.709325790405273
],
[
5.07142448425293,
2.2160570621490474,
14.896788597106932
],
[
1.6904748678207397,
7.887547016143798,
16.355096817016598
],
[
5.07142448425293,
5.3095970153808585,
18.542560577392578
],
[
7.6071367263793945,
2.087159633636474,
13.43847942352295
],
[
10.988086700439455,
7.758649349212646,
14.896788597106934
],
[
7.6071367263793945,
5.180699348449707,
17.08425140380859
],
[
10.988086700439455,
4.665109634399414,
11.251016616821289
],
[
12.678561210632324,
6.211879730224609,
13.07390308380127
],
[
9.297611236572267,
3.633929491043091,
15.26136589050293
],
[
12.678561210632324,
1.055979609489441,
17.448829650878906
],
[
9.297611236572267,
0.540389597415924,
11.615593910217285
],
[
8.452374458312988,
6.3407769203186035,
14.532211303710936
],
[
11.833323478698732,
3.7628271579742427,
16.71967506408691
],
[
8.452374458312988,
1.1848771572113035,
18.907136917114258
],
[
11.833323478698732,
0.6692871451377869,
13.07390308380127
],
[
12.678561210632324,
3.376134634017944,
12.344748497009277
],
[
9.297611236572267,
0.7981846332550049,
14.532211303710938
],
[
12.678561210632324,
6.469674587249756,
15.990520477294922
],
[
9.297611236572267,
3.8917245864868164,
18.177982330322262
],
[
10.988086700439455,
4.9229044914245605,
14.167634010314941
],
[
7.6071367263793945,
2.344954490661621,
16.3550968170166
],
[
10.988086700439455,
8.016444206237793,
17.813405990600586
],
[
7.6071367263793945,
7.5008544921875,
11.980171203613281
],
[
8.452374458312988,
4.794006824493408,
12.709325790405273
],
[
11.833323478698732,
2.2160570621490474,
14.896788597106932
],
[
8.452374458312988,
7.887547016143798,
16.355096817016598
],
[
11.833323478698732,
5.3095970153808585,
18.542560577392578
],
[
2.2463650703430176,
4.0520195960998535,
20.15816307067871
],
[
1.1587045192718506,
4.654571056365966,
19.4239559173584
],
[
3.03106164932251,
4.717096328735352,
20.452737808227536
],
[
2.0021514892578125,
3.6920347213745113,
21.135723114013672
],
[
1.2454452514648438,
5.7063069343566895,
19.247385025024414
],
[
0.21653522551059723,
4.681245803833008,
19.930370330810543
]
],
"chemical_formula_anonymous": "AB2C8D24",
"chemical_formula_descriptive": "V48 Ge16 H4 C2",
"chemical_formula_reduced": "CGe8H2V24",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"Ge",
"H",
"V"
],
"elements_ratios": [
0.02857142857142857,
0.22857142857142856,
0.05714285714285714,
0.6857142857142857
],
"lattice_vectors": [
[
13.523798942565918,
0,
0
],
[
0,
8.24944019317627,
-0.7291543483734131
],
[
0,
0,
31.3536376953125
]
],
"nelements": 4,
"nperiodic_dimensions": 3,
"nsites": 70,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Ge"
],
"concentration": [
1
],
"mass": null,
"name": "Ge",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"V"
],
"concentration": [
1
],
"mass": null,
"name": "V",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"C",
"C",
"H",
"H",
"H",
"H"
],
"system_name": "H4 C2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
2,
1,
1
] |
{
"shift": 0.031,
"sites_coords": [
[
2.25,
4.05,
20.16
],
[
1.16,
4.65,
19.42
]
],
"top": false
}
|
[] |
[] |
oc20
|
N2 O3 + Y32 Al64 Co32 -> Y32 Al64 Co32 N2 O3
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
1.7671247720718384,
10.757556915283205,
16.57126808166504
],
[
1.7671247720718384,
0.6018503308296204,
16.57126808166504
],
[
5.301374435424805,
14.63170909881592,
14.542087554931639
],
[
5.301374435424805,
4.4760026931762695,
18.600448608398438
],
[
1.7671247720718384,
15.83541011810303,
14.542087554931642
],
[
1.7671247720718384,
5.679703712463379,
18.600448608398434
],
[
5.301374435424805,
19.709562301635742,
12.51290702819824
],
[
5.301374435424805,
9.553855895996094,
16.57126808166504
],
[
1.7671247720718384,
10.757556915283205,
12.512907028198242
],
[
1.7671247720718384,
0.6018503308296204,
12.512907028198242
],
[
5.301374435424805,
14.63170909881592,
10.483726501464844
],
[
5.301374435424805,
4.4760026931762695,
14.54208755493164
],
[
1.7671247720718384,
15.83541011810303,
10.483726501464844
],
[
1.7671247720718384,
5.679703712463379,
14.54208755493164
],
[
5.301374435424805,
19.709562301635742,
8.454545974731445
],
[
5.301374435424805,
9.553855895996094,
12.512907028198242
],
[
8.835623741149902,
10.757556915283205,
16.57126808166504
],
[
8.835623741149902,
0.6018503308296204,
16.57126808166504
],
[
12.369874000549316,
14.63170909881592,
14.542087554931639
],
[
12.369874000549316,
4.4760026931762695,
18.600448608398438
],
[
8.835623741149902,
15.83541011810303,
14.542087554931642
],
[
8.835623741149902,
5.679703712463379,
18.600448608398434
],
[
12.369874000549316,
19.709562301635742,
12.51290702819824
],
[
12.369874000549316,
9.553855895996094,
16.57126808166504
],
[
8.835623741149902,
10.757556915283205,
12.512907028198242
],
[
8.835623741149902,
0.6018503308296204,
12.512907028198242
],
[
12.369874000549316,
14.63170909881592,
10.483726501464844
],
[
12.369874000549316,
4.4760026931762695,
14.54208755493164
],
[
8.835623741149902,
15.83541011810303,
10.483726501464844
],
[
8.835623741149902,
5.679703712463379,
14.54208755493164
],
[
12.369874000549316,
19.709562301635742,
8.454545974731445
],
[
12.369874000549316,
9.553855895996094,
12.512907028198242
],
[
0.39881378412246704,
13.590530395507812,
16.57126808166504
],
[
0.39881378412246704,
3.434823274612427,
16.57126808166504
],
[
6.669685363769531,
11.798736572265627,
14.542087554931639
],
[
6.669685363769531,
1.6430300474166872,
18.600448608398438
],
[
3.933063268661499,
11.798736572265627,
14.542087554931639
],
[
3.933063268661499,
1.6430300474166872,
18.600448608398438
],
[
3.1354358196258545,
13.590530395507812,
16.57126808166504
],
[
3.1354358196258545,
3.434823274612427,
16.57126808166504
],
[
0.39881378412246704,
18.66838264465332,
14.542087554931642
],
[
0.39881378412246704,
8.512676239013672,
14.542087554931642
],
[
6.669685363769531,
16.876590728759766,
16.57126808166504
],
[
6.669685363769531,
6.720883369445801,
16.57126808166504
],
[
3.933063268661499,
16.876590728759766,
16.57126808166504
],
[
3.933063268661499,
6.720883369445801,
16.57126808166504
],
[
3.1354358196258545,
18.66838264465332,
14.542087554931642
],
[
3.1354358196258545,
8.512676239013672,
14.542087554931642
],
[
0.39881378412246704,
13.590530395507812,
12.512907028198242
],
[
0.39881378412246704,
3.434823274612427,
12.512907028198242
],
[
6.669685363769531,
11.798736572265627,
10.483726501464844
],
[
6.669685363769531,
1.6430300474166872,
14.542087554931639
],
[
3.933063268661499,
11.798736572265627,
10.483726501464844
],
[
3.933063268661499,
1.6430300474166872,
14.542087554931639
],
[
3.1354358196258545,
13.590530395507812,
12.512907028198242
],
[
3.1354358196258545,
3.434823274612427,
12.512907028198242
],
[
0.39881378412246704,
18.66838264465332,
10.483726501464844
],
[
0.39881378412246704,
8.512676239013672,
10.483726501464844
],
[
6.669685363769531,
16.876590728759766,
12.512907028198242
],
[
6.669685363769531,
6.720883369445801,
12.512907028198242
],
[
3.933063268661499,
16.876590728759766,
12.512907028198242
],
[
3.933063268661499,
6.720883369445801,
12.512907028198242
],
[
3.1354358196258545,
18.66838264465332,
10.483726501464844
],
[
3.1354358196258545,
8.512676239013672,
10.483726501464844
],
[
7.467312812805177,
13.590530395507812,
16.57126808166504
],
[
7.467312812805177,
3.434823274612427,
16.57126808166504
],
[
13.738184928894045,
11.798736572265627,
14.542087554931639
],
[
13.738184928894045,
1.6430300474166872,
18.600448608398438
],
[
11.001562118530273,
11.798736572265627,
14.542087554931639
],
[
11.001562118530273,
1.6430300474166872,
18.600448608398438
],
[
10.203934669494629,
13.590530395507812,
16.57126808166504
],
[
10.203934669494629,
3.434823274612427,
16.57126808166504
],
[
7.467312812805177,
18.66838264465332,
14.542087554931642
],
[
7.467312812805177,
8.512676239013672,
14.542087554931642
],
[
13.738184928894045,
16.876590728759766,
16.57126808166504
],
[
13.738184928894045,
6.720883369445801,
16.57126808166504
],
[
11.001562118530273,
16.876590728759766,
16.57126808166504
],
[
11.001562118530273,
6.720883369445801,
16.57126808166504
],
[
10.203934669494629,
18.66838264465332,
14.542087554931642
],
[
10.203934669494629,
8.512676239013672,
14.542087554931642
],
[
7.467312812805177,
13.590530395507812,
12.512907028198242
],
[
7.467312812805177,
3.434823274612427,
12.512907028198242
],
[
13.738184928894045,
11.798736572265627,
10.483726501464844
],
[
13.738184928894045,
1.6430300474166872,
14.542087554931639
],
[
11.001562118530273,
11.798736572265627,
10.483726501464844
],
[
11.001562118530273,
1.6430300474166872,
14.542087554931639
],
[
10.203934669494629,
13.590530395507812,
12.512907028198242
],
[
10.203934669494629,
3.434823274612427,
12.512907028198242
],
[
7.467312812805177,
18.66838264465332,
10.483726501464844
],
[
7.467312812805177,
8.512676239013672,
10.483726501464844
],
[
13.738184928894045,
16.876590728759766,
12.512907028198242
],
[
13.738184928894045,
6.720883369445801,
12.512907028198242
],
[
11.001562118530273,
16.876590728759766,
12.512907028198242
],
[
11.001562118530273,
6.720883369445801,
12.512907028198242
],
[
10.203934669494629,
18.66838264465332,
10.483726501464844
],
[
10.203934669494629,
8.512676239013672,
10.483726501464844
],
[
1.7671247720718384,
13.032444953918457,
14.54208755493164
],
[
1.7671247720718384,
2.8767385482788086,
18.600448608398438
],
[
5.301374435424805,
12.356821060180664,
16.57126808166504
],
[
5.301374435424805,
2.2011146545410156,
16.57126808166504
],
[
1.7671247720718384,
18.11029815673828,
16.57126808166504
],
[
1.7671247720718384,
7.954591751098633,
16.57126808166504
],
[
5.301374435424805,
17.434675216674805,
14.54208755493164
],
[
5.301374435424805,
7.278968334197999,
18.600448608398438
],
[
1.7671247720718384,
13.032444953918457,
10.483726501464842
],
[
1.7671247720718384,
2.8767385482788086,
14.542087554931639
],
[
5.301374435424805,
12.356821060180664,
12.51290702819824
],
[
5.301374435424805,
2.2011146545410156,
12.51290702819824
],
[
1.7671247720718384,
18.11029815673828,
12.51290702819824
],
[
1.7671247720718384,
7.954591751098633,
12.51290702819824
],
[
5.301374435424805,
17.434675216674805,
10.483726501464842
],
[
5.301374435424805,
7.278968334197999,
14.54208755493164
],
[
8.835623741149902,
13.032444953918457,
14.54208755493164
],
[
8.835623741149902,
2.8767385482788086,
18.600448608398438
],
[
12.369874000549316,
12.356821060180664,
16.57126808166504
],
[
12.369874000549316,
2.2011146545410156,
16.57126808166504
],
[
8.835623741149902,
18.11029815673828,
16.57126808166504
],
[
8.835623741149902,
7.954591751098633,
16.57126808166504
],
[
12.369874000549316,
17.434675216674805,
14.54208755493164
],
[
12.369874000549316,
7.278968334197999,
18.600448608398438
],
[
8.835623741149902,
13.032444953918457,
10.483726501464842
],
[
8.835623741149902,
2.8767385482788086,
14.542087554931639
],
[
12.369874000549316,
12.356821060180664,
12.51290702819824
],
[
12.369874000549316,
2.2011146545410156,
12.51290702819824
],
[
8.835623741149902,
18.11029815673828,
12.51290702819824
],
[
8.835623741149902,
7.954591751098633,
12.51290702819824
],
[
12.369874000549316,
17.434675216674805,
10.483726501464842
],
[
12.369874000549316,
7.278968334197999,
14.54208755493164
]
],
"chemical_formula_anonymous": "ABC2",
"chemical_formula_descriptive": "Y32 Al64 Co32",
"chemical_formula_reduced": "Al2CoY",
"dimension_types": [
1,
1,
0
],
"elements": [
"Al",
"Co",
"Y"
],
"elements_ratios": [
0.5,
0.25,
0.25
],
"lattice_vectors": [
[
14.136998176574707,
0,
0
],
[
0,
20.311412811279297,
-4.058361053466797
],
[
0,
0,
32.466888427734375
]
],
"nelements": 3,
"nperiodic_dimensions": 2,
"nsites": 128,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
12.369874000549316,
7.451823711395265,
21.48192024230957
],
[
12.369874000549316,
7.943248748779297,
22.814172744750977
],
[
12.369874000549316,
9.293450355529785,
23.046243667602536
],
[
12.369874000549316,
7.067169189453125,
23.867446899414062
],
[
12.369874000549316,
6.977702617645264,
20.196575164794922
]
],
"chemical_formula_anonymous": "A2B3",
"chemical_formula_descriptive": "N2 O3",
"chemical_formula_reduced": "N2O3",
"dimension_types": [
0,
0,
0
],
"elements": [
"N",
"O"
],
"elements_ratios": [
0.4,
0.6
],
"lattice_vectors": [
[
14.136998176574707,
0,
0
],
[
0,
20.311412811279297,
-4.058361053466797
],
[
0,
0,
32.466888427734375
]
],
"nelements": 2,
"nperiodic_dimensions": 0,
"nsites": 5,
"species": [
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"O",
"O",
"O"
],
"system_name": "N2 O3gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
1.7671247720718384,
10.757556915283205,
16.57126808166504
],
[
1.7671247720718384,
0.6018503308296204,
16.57126808166504
],
[
5.301374435424805,
14.63170909881592,
14.542087554931639
],
[
5.301374435424805,
4.4760026931762695,
18.600448608398438
],
[
1.7671247720718384,
15.83541011810303,
14.542087554931642
],
[
1.7671247720718384,
5.679703712463379,
18.600448608398434
],
[
5.301374435424805,
19.709562301635742,
12.51290702819824
],
[
5.301374435424805,
9.553855895996094,
16.57126808166504
],
[
1.7671247720718384,
10.757556915283205,
12.512907028198242
],
[
1.7671247720718384,
0.6018503308296204,
12.512907028198242
],
[
5.301374435424805,
14.63170909881592,
10.483726501464844
],
[
5.301374435424805,
4.4760026931762695,
14.54208755493164
],
[
1.7671247720718384,
15.83541011810303,
10.483726501464844
],
[
1.7671247720718384,
5.679703712463379,
14.54208755493164
],
[
5.301374435424805,
19.709562301635742,
8.454545974731445
],
[
5.301374435424805,
9.553855895996094,
12.512907028198242
],
[
8.835623741149902,
10.757556915283205,
16.57126808166504
],
[
8.835623741149902,
0.6018503308296204,
16.57126808166504
],
[
12.369874000549316,
14.63170909881592,
14.542087554931639
],
[
12.369874000549316,
4.4760026931762695,
18.600448608398438
],
[
8.835623741149902,
15.83541011810303,
14.542087554931642
],
[
8.835623741149902,
5.679703712463379,
18.600448608398434
],
[
12.369874000549316,
19.709562301635742,
12.51290702819824
],
[
12.369874000549316,
9.553855895996094,
16.57126808166504
],
[
8.835623741149902,
10.757556915283205,
12.512907028198242
],
[
8.835623741149902,
0.6018503308296204,
12.512907028198242
],
[
12.369874000549316,
14.63170909881592,
10.483726501464844
],
[
12.369874000549316,
4.4760026931762695,
14.54208755493164
],
[
8.835623741149902,
15.83541011810303,
10.483726501464844
],
[
8.835623741149902,
5.679703712463379,
14.54208755493164
],
[
12.369874000549316,
19.709562301635742,
8.454545974731445
],
[
12.369874000549316,
9.553855895996094,
12.512907028198242
],
[
0.39881378412246704,
13.590530395507812,
16.57126808166504
],
[
0.39881378412246704,
3.434823274612427,
16.57126808166504
],
[
6.669685363769531,
11.798736572265627,
14.542087554931639
],
[
6.669685363769531,
1.6430300474166872,
18.600448608398438
],
[
3.933063268661499,
11.798736572265627,
14.542087554931639
],
[
3.933063268661499,
1.6430300474166872,
18.600448608398438
],
[
3.1354358196258545,
13.590530395507812,
16.57126808166504
],
[
3.1354358196258545,
3.434823274612427,
16.57126808166504
],
[
0.39881378412246704,
18.66838264465332,
14.542087554931642
],
[
0.39881378412246704,
8.512676239013672,
14.542087554931642
],
[
6.669685363769531,
16.876590728759766,
16.57126808166504
],
[
6.669685363769531,
6.720883369445801,
16.57126808166504
],
[
3.933063268661499,
16.876590728759766,
16.57126808166504
],
[
3.933063268661499,
6.720883369445801,
16.57126808166504
],
[
3.1354358196258545,
18.66838264465332,
14.542087554931642
],
[
3.1354358196258545,
8.512676239013672,
14.542087554931642
],
[
0.39881378412246704,
13.590530395507812,
12.512907028198242
],
[
0.39881378412246704,
3.434823274612427,
12.512907028198242
],
[
6.669685363769531,
11.798736572265627,
10.483726501464844
],
[
6.669685363769531,
1.6430300474166872,
14.542087554931639
],
[
3.933063268661499,
11.798736572265627,
10.483726501464844
],
[
3.933063268661499,
1.6430300474166872,
14.542087554931639
],
[
3.1354358196258545,
13.590530395507812,
12.512907028198242
],
[
3.1354358196258545,
3.434823274612427,
12.512907028198242
],
[
0.39881378412246704,
18.66838264465332,
10.483726501464844
],
[
0.39881378412246704,
8.512676239013672,
10.483726501464844
],
[
6.669685363769531,
16.876590728759766,
12.512907028198242
],
[
6.669685363769531,
6.720883369445801,
12.512907028198242
],
[
3.933063268661499,
16.876590728759766,
12.512907028198242
],
[
3.933063268661499,
6.720883369445801,
12.512907028198242
],
[
3.1354358196258545,
18.66838264465332,
10.483726501464844
],
[
3.1354358196258545,
8.512676239013672,
10.483726501464844
],
[
7.467312812805177,
13.590530395507812,
16.57126808166504
],
[
7.467312812805177,
3.434823274612427,
16.57126808166504
],
[
13.738184928894045,
11.798736572265627,
14.542087554931639
],
[
13.738184928894045,
1.6430300474166872,
18.600448608398438
],
[
11.001562118530273,
11.798736572265627,
14.542087554931639
],
[
11.001562118530273,
1.6430300474166872,
18.600448608398438
],
[
10.203934669494629,
13.590530395507812,
16.57126808166504
],
[
10.203934669494629,
3.434823274612427,
16.57126808166504
],
[
7.467312812805177,
18.66838264465332,
14.542087554931642
],
[
7.467312812805177,
8.512676239013672,
14.542087554931642
],
[
13.738184928894045,
16.876590728759766,
16.57126808166504
],
[
13.738184928894045,
6.720883369445801,
16.57126808166504
],
[
11.001562118530273,
16.876590728759766,
16.57126808166504
],
[
11.001562118530273,
6.720883369445801,
16.57126808166504
],
[
10.203934669494629,
18.66838264465332,
14.542087554931642
],
[
10.203934669494629,
8.512676239013672,
14.542087554931642
],
[
7.467312812805177,
13.590530395507812,
12.512907028198242
],
[
7.467312812805177,
3.434823274612427,
12.512907028198242
],
[
13.738184928894045,
11.798736572265627,
10.483726501464844
],
[
13.738184928894045,
1.6430300474166872,
14.542087554931639
],
[
11.001562118530273,
11.798736572265627,
10.483726501464844
],
[
11.001562118530273,
1.6430300474166872,
14.542087554931639
],
[
10.203934669494629,
13.590530395507812,
12.512907028198242
],
[
10.203934669494629,
3.434823274612427,
12.512907028198242
],
[
7.467312812805177,
18.66838264465332,
10.483726501464844
],
[
7.467312812805177,
8.512676239013672,
10.483726501464844
],
[
13.738184928894045,
16.876590728759766,
12.512907028198242
],
[
13.738184928894045,
6.720883369445801,
12.512907028198242
],
[
11.001562118530273,
16.876590728759766,
12.512907028198242
],
[
11.001562118530273,
6.720883369445801,
12.512907028198242
],
[
10.203934669494629,
18.66838264465332,
10.483726501464844
],
[
10.203934669494629,
8.512676239013672,
10.483726501464844
],
[
1.7671247720718384,
13.032444953918457,
14.54208755493164
],
[
1.7671247720718384,
2.8767385482788086,
18.600448608398438
],
[
5.301374435424805,
12.356821060180664,
16.57126808166504
],
[
5.301374435424805,
2.2011146545410156,
16.57126808166504
],
[
1.7671247720718384,
18.11029815673828,
16.57126808166504
],
[
1.7671247720718384,
7.954591751098633,
16.57126808166504
],
[
5.301374435424805,
17.434675216674805,
14.54208755493164
],
[
5.301374435424805,
7.278968334197999,
18.600448608398438
],
[
1.7671247720718384,
13.032444953918457,
10.483726501464842
],
[
1.7671247720718384,
2.8767385482788086,
14.542087554931639
],
[
5.301374435424805,
12.356821060180664,
12.51290702819824
],
[
5.301374435424805,
2.2011146545410156,
12.51290702819824
],
[
1.7671247720718384,
18.11029815673828,
12.51290702819824
],
[
1.7671247720718384,
7.954591751098633,
12.51290702819824
],
[
5.301374435424805,
17.434675216674805,
10.483726501464842
],
[
5.301374435424805,
7.278968334197999,
14.54208755493164
],
[
8.835623741149902,
13.032444953918457,
14.54208755493164
],
[
8.835623741149902,
2.8767385482788086,
18.600448608398438
],
[
12.369874000549316,
12.356821060180664,
16.57126808166504
],
[
12.369874000549316,
2.2011146545410156,
16.57126808166504
],
[
8.835623741149902,
18.11029815673828,
16.57126808166504
],
[
8.835623741149902,
7.954591751098633,
16.57126808166504
],
[
12.369874000549316,
17.434675216674805,
14.54208755493164
],
[
12.369874000549316,
7.278968334197999,
18.600448608398438
],
[
8.835623741149902,
13.032444953918457,
10.483726501464842
],
[
8.835623741149902,
2.8767385482788086,
14.542087554931639
],
[
12.369874000549316,
12.356821060180664,
12.51290702819824
],
[
12.369874000549316,
2.2011146545410156,
12.51290702819824
],
[
8.835623741149902,
18.11029815673828,
12.51290702819824
],
[
8.835623741149902,
7.954591751098633,
12.51290702819824
],
[
12.369874000549316,
17.434675216674805,
10.483726501464842
],
[
12.369874000549316,
7.278968334197999,
14.54208755493164
],
[
12.369874000549316,
7.451823711395265,
21.48192024230957
],
[
12.369874000549316,
7.943248748779297,
22.814172744750977
],
[
12.369874000549316,
9.293450355529785,
23.046243667602536
],
[
12.369874000549316,
7.067169189453125,
23.867446899414062
],
[
12.369874000549316,
6.977702617645264,
20.196575164794922
]
],
"chemical_formula_anonymous": "A2B3C32D32E64",
"chemical_formula_descriptive": "Y32 Al64 Co32 N2 O3",
"chemical_formula_reduced": "Al64Co32N2O3Y32",
"dimension_types": [
1,
1,
1
],
"elements": [
"Al",
"Co",
"N",
"O",
"Y"
],
"elements_ratios": [
0.48120300751879697,
0.24060150375939848,
0.015037593984962405,
0.022556390977443608,
0.24060150375939848
],
"lattice_vectors": [
[
14.136998176574707,
0,
0
],
[
0,
20.311412811279297,
-4.058361053466797
],
[
0,
0,
32.466888427734375
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 133,
"species": [
{
"attached": null,
"chemical_symbols": [
"Al"
],
"concentration": [
1
],
"mass": null,
"name": "Al",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Y"
],
"concentration": [
1
],
"mass": null,
"name": "Y",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"N",
"N",
"O",
"O",
"O"
],
"system_name": "N2 O3star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
2,
1,
0
] |
{
"shift": 0.095,
"sites_coords": [
[
12.37,
6.98,
20.2
]
],
"top": false
}
|
[] |
[] |
oc20
|
H3 C2 O1 + Co48 Mo16 -> Co48 Mo16 H3 C2 O1
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
3.075828790664673,
3.721843719482422,
17.516664505004883
],
[
3.075828790664673,
8.162522315979004,
20.08049201965332
],
[
1.0252763032913208,
7.443687438964844,
16.197895050048828
],
[
1.0252763032913208,
3.003009080886841,
18.761722564697266
],
[
1.0252763032913208,
5.159512996673585,
17.516664505004883
],
[
1.0252763032913208,
0.718834638595581,
20.08049201965332
],
[
3.075828790664673,
3.721843719482422,
20.00678062438965
],
[
3.075828790664673,
8.162522315979004,
17.44295310974121
],
[
3.075828790664673,
1.4376693964004519,
16.197895050048828
],
[
3.075828790664673,
5.878347873687744,
18.761722564697266
],
[
1.0252763032913208,
5.159512996673585,
20.00678062438965
],
[
1.0252763032913208,
0.718834638595581,
17.44295310974121
],
[
3.075828790664673,
3.721843719482422,
12.389010429382326
],
[
3.075828790664673,
8.162522315979004,
14.952836990356447
],
[
1.0252763032913208,
7.443687438964844,
11.070241928100586
],
[
1.0252763032913208,
3.003009080886841,
13.634068489074709
],
[
1.0252763032913208,
5.159512996673585,
12.389010429382326
],
[
1.0252763032913208,
0.718834638595581,
14.952836990356447
],
[
3.075828790664673,
3.721843719482422,
14.879127502441406
],
[
3.075828790664673,
8.162522315979004,
12.315299987792969
],
[
3.075828790664673,
1.4376693964004519,
11.070241928100586
],
[
3.075828790664673,
5.878347873687744,
13.634068489074709
],
[
1.0252763032913208,
5.159512996673585,
14.879127502441406
],
[
1.0252763032913208,
0.718834638595581,
12.315299987792969
],
[
7.176934242248535,
3.721843719482422,
17.516664505004883
],
[
7.176934242248535,
8.162522315979004,
20.08049201965332
],
[
5.126381397247315,
7.443687438964844,
16.197895050048828
],
[
5.126381397247315,
3.003009080886841,
18.761722564697266
],
[
5.126381397247315,
5.159512996673585,
17.516664505004883
],
[
5.126381397247315,
0.718834638595581,
20.08049201965332
],
[
7.176934242248535,
3.721843719482422,
20.00678062438965
],
[
7.176934242248535,
8.162522315979004,
17.44295310974121
],
[
7.176934242248535,
1.4376693964004519,
16.197895050048828
],
[
7.176934242248535,
5.878347873687744,
18.761722564697266
],
[
5.126381397247315,
5.159512996673585,
20.00678062438965
],
[
5.126381397247315,
0.718834638595581,
17.44295310974121
],
[
7.176934242248535,
3.721843719482422,
12.389010429382326
],
[
7.176934242248535,
8.162522315979004,
14.952836990356447
],
[
5.126381397247315,
7.443687438964844,
11.070241928100586
],
[
5.126381397247315,
3.003009080886841,
13.634068489074709
],
[
5.126381397247315,
5.159512996673585,
12.389010429382326
],
[
5.126381397247315,
0.718834638595581,
14.952836990356447
],
[
7.176934242248535,
3.721843719482422,
14.879127502441406
],
[
7.176934242248535,
8.162522315979004,
12.315299987792969
],
[
7.176934242248535,
1.4376693964004519,
11.070241928100586
],
[
7.176934242248535,
5.878347873687744,
13.634068489074709
],
[
5.126381397247315,
5.159512996673585,
14.879127502441406
],
[
5.126381397247315,
0.718834638595581,
12.315299987792969
],
[
3.075828790664673,
5.920904636383057,
16.197895050048828
],
[
3.075828790664673,
1.4802261590957642,
18.761722564697266
],
[
1.0252763032913208,
2.9604523181915283,
16.197895050048828
],
[
1.0252763032913208,
7.401130676269532,
18.761722564697266
],
[
3.075828790664673,
5.920904636383057,
11.070241928100586
],
[
3.075828790664673,
1.4802261590957642,
13.634068489074709
],
[
1.0252763032913208,
2.9604523181915283,
11.070241928100586
],
[
1.0252763032913208,
7.401130676269532,
13.634068489074709
],
[
7.176934242248535,
5.920904636383057,
16.197895050048828
],
[
7.176934242248535,
1.4802261590957642,
18.761722564697266
],
[
5.126381397247315,
2.9604523181915283,
16.197895050048828
],
[
5.126381397247315,
7.401130676269532,
18.761722564697266
],
[
7.176934242248535,
5.920904636383057,
11.070241928100586
],
[
7.176934242248535,
1.4802261590957642,
13.634068489074709
],
[
5.126381397247315,
2.9604523181915283,
11.070241928100586
],
[
5.126381397247315,
7.401130676269532,
13.634068489074709
]
],
"chemical_formula_anonymous": "AB3",
"chemical_formula_descriptive": "Co48 Mo16",
"chemical_formula_reduced": "Co3Mo",
"dimension_types": [
1,
1,
0
],
"elements": [
"Co",
"Mo"
],
"elements_ratios": [
0.75,
0.25
],
"lattice_vectors": [
[
8.202210426330566,
0,
0
],
[
0,
8.881357192993164,
0
],
[
0,
0,
30.76592254638672
]
],
"nelements": 2,
"nperiodic_dimensions": 2,
"nsites": 64,
"species": [
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.151657581329346,
4.440678596496582,
21.59186363220215
],
[
6.151657581329346,
5.757037162780762,
22.351861953735355
],
[
6.151657581329346,
2.370877742767334,
22.786863327026367
],
[
6.151657581329346,
5.757037162780762,
23.421863555908203
],
[
6.151657581329346,
6.683684349060059,
21.816862106323246
],
[
6.151657581329346,
3.2109222412109375,
22.301862716674805
]
],
"chemical_formula_anonymous": "AB2C3",
"chemical_formula_descriptive": "H3 C2 O1",
"chemical_formula_reduced": "C2H3O",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H",
"O"
],
"elements_ratios": [
0.3333333333333333,
0.5,
0.16666666666666666
],
"lattice_vectors": [
[
8.202210426330566,
0,
0
],
[
0,
8.881357192993164,
0
],
[
0,
0,
30.76592254638672
]
],
"nelements": 3,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"C",
"C",
"H",
"H",
"H",
"O"
],
"system_name": "H3 C2 O1gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
3.075828790664673,
3.721843719482422,
17.516664505004883
],
[
3.075828790664673,
8.162522315979004,
20.08049201965332
],
[
1.0252763032913208,
7.443687438964844,
16.197895050048828
],
[
1.0252763032913208,
3.003009080886841,
18.761722564697266
],
[
1.0252763032913208,
5.159512996673585,
17.516664505004883
],
[
1.0252763032913208,
0.718834638595581,
20.08049201965332
],
[
3.075828790664673,
3.721843719482422,
20.00678062438965
],
[
3.075828790664673,
8.162522315979004,
17.44295310974121
],
[
3.075828790664673,
1.4376693964004519,
16.197895050048828
],
[
3.075828790664673,
5.878347873687744,
18.761722564697266
],
[
1.0252763032913208,
5.159512996673585,
20.00678062438965
],
[
1.0252763032913208,
0.718834638595581,
17.44295310974121
],
[
3.075828790664673,
3.721843719482422,
12.389010429382326
],
[
3.075828790664673,
8.162522315979004,
14.952836990356447
],
[
1.0252763032913208,
7.443687438964844,
11.070241928100586
],
[
1.0252763032913208,
3.003009080886841,
13.634068489074709
],
[
1.0252763032913208,
5.159512996673585,
12.389010429382326
],
[
1.0252763032913208,
0.718834638595581,
14.952836990356447
],
[
3.075828790664673,
3.721843719482422,
14.879127502441406
],
[
3.075828790664673,
8.162522315979004,
12.315299987792969
],
[
3.075828790664673,
1.4376693964004519,
11.070241928100586
],
[
3.075828790664673,
5.878347873687744,
13.634068489074709
],
[
1.0252763032913208,
5.159512996673585,
14.879127502441406
],
[
1.0252763032913208,
0.718834638595581,
12.315299987792969
],
[
7.176934242248535,
3.721843719482422,
17.516664505004883
],
[
7.176934242248535,
8.162522315979004,
20.08049201965332
],
[
5.126381397247315,
7.443687438964844,
16.197895050048828
],
[
5.126381397247315,
3.003009080886841,
18.761722564697266
],
[
5.126381397247315,
5.159512996673585,
17.516664505004883
],
[
5.126381397247315,
0.718834638595581,
20.08049201965332
],
[
7.176934242248535,
3.721843719482422,
20.00678062438965
],
[
7.176934242248535,
8.162522315979004,
17.44295310974121
],
[
7.176934242248535,
1.4376693964004519,
16.197895050048828
],
[
7.176934242248535,
5.878347873687744,
18.761722564697266
],
[
5.126381397247315,
5.159512996673585,
20.00678062438965
],
[
5.126381397247315,
0.718834638595581,
17.44295310974121
],
[
7.176934242248535,
3.721843719482422,
12.389010429382326
],
[
7.176934242248535,
8.162522315979004,
14.952836990356447
],
[
5.126381397247315,
7.443687438964844,
11.070241928100586
],
[
5.126381397247315,
3.003009080886841,
13.634068489074709
],
[
5.126381397247315,
5.159512996673585,
12.389010429382326
],
[
5.126381397247315,
0.718834638595581,
14.952836990356447
],
[
7.176934242248535,
3.721843719482422,
14.879127502441406
],
[
7.176934242248535,
8.162522315979004,
12.315299987792969
],
[
7.176934242248535,
1.4376693964004519,
11.070241928100586
],
[
7.176934242248535,
5.878347873687744,
13.634068489074709
],
[
5.126381397247315,
5.159512996673585,
14.879127502441406
],
[
5.126381397247315,
0.718834638595581,
12.315299987792969
],
[
3.075828790664673,
5.920904636383057,
16.197895050048828
],
[
3.075828790664673,
1.4802261590957642,
18.761722564697266
],
[
1.0252763032913208,
2.9604523181915283,
16.197895050048828
],
[
1.0252763032913208,
7.401130676269532,
18.761722564697266
],
[
3.075828790664673,
5.920904636383057,
11.070241928100586
],
[
3.075828790664673,
1.4802261590957642,
13.634068489074709
],
[
1.0252763032913208,
2.9604523181915283,
11.070241928100586
],
[
1.0252763032913208,
7.401130676269532,
13.634068489074709
],
[
7.176934242248535,
5.920904636383057,
16.197895050048828
],
[
7.176934242248535,
1.4802261590957642,
18.761722564697266
],
[
5.126381397247315,
2.9604523181915283,
16.197895050048828
],
[
5.126381397247315,
7.401130676269532,
18.761722564697266
],
[
7.176934242248535,
5.920904636383057,
11.070241928100586
],
[
7.176934242248535,
1.4802261590957642,
13.634068489074709
],
[
5.126381397247315,
2.9604523181915283,
11.070241928100586
],
[
5.126381397247315,
7.401130676269532,
13.634068489074709
],
[
6.151657581329346,
4.440678596496582,
21.59186363220215
],
[
6.151657581329346,
5.757037162780762,
22.351861953735355
],
[
6.151657581329346,
2.370877742767334,
22.786863327026367
],
[
6.151657581329346,
5.757037162780762,
23.421863555908203
],
[
6.151657581329346,
6.683684349060059,
21.816862106323246
],
[
6.151657581329346,
3.2109222412109375,
22.301862716674805
]
],
"chemical_formula_anonymous": "AB2C3D16E48",
"chemical_formula_descriptive": "Co48 Mo16 H3 C2 O1",
"chemical_formula_reduced": "C2Co48H3Mo16O",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"Co",
"H",
"Mo",
"O"
],
"elements_ratios": [
0.02857142857142857,
0.6857142857142857,
0.04285714285714286,
0.22857142857142856,
0.014285714285714285
],
"lattice_vectors": [
[
8.202210426330566,
0,
0
],
[
0,
8.881357192993164,
0
],
[
0,
0,
30.76592254638672
]
],
"nelements": 5,
"nperiodic_dimensions": 3,
"nsites": 70,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Co"
],
"concentration": [
1
],
"mass": null,
"name": "Co",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Mo"
],
"concentration": [
1
],
"mass": null,
"name": "Mo",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"O"
],
"concentration": [
1
],
"mass": null,
"name": "O",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"C",
"C",
"H",
"H",
"H",
"O"
],
"system_name": "H3 C2 O1star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
1,
1,
0
] |
{
"shift": 0.129,
"sites_coords": [
[
6.15,
4.44,
21.59
]
],
"top": false
}
|
[] |
[] |
oc20
|
H3 C1 N2 + Sr16 -> Sr16 H3 C1 N2
| null | null |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.883763790130615,
10.67721939086914
],
[
4.3514084815979,
6.883763790130615,
18.214080810546875
],
[
0,
10.436674118041992,
15.701793670654295
],
[
4.3514084815979,
3.3308534622192383,
13.189506530761717
],
[
2.17570424079895,
3.3308534622192383,
16.957937240600586
],
[
2.17570424079895,
6.883763790130615,
14.445650100708008
],
[
2.17570424079895,
10.436674118041992,
11.93336296081543
],
[
2.17570424079895,
10.436674118041992,
19.470224380493164
],
[
4.3514084815979,
6.883763790130615,
10.67721939086914
],
[
0,
6.883763790130615,
18.214080810546875
],
[
4.3514084815979,
10.436674118041992,
15.701793670654295
],
[
0,
3.3308534622192383,
13.189506530761717
],
[
6.52711296081543,
3.3308534622192383,
16.957937240600586
],
[
6.52711296081543,
6.883763790130615,
14.445650100708008
],
[
6.52711296081543,
10.436674118041992,
11.93336296081543
],
[
6.52711296081543,
10.436674118041992,
19.470224380493164
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "Sr16",
"chemical_formula_reduced": "Sr",
"dimension_types": [
1,
1,
0
],
"elements": [
"Sr"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
8.7028169631958,
0,
0
],
[
0,
10.658730506896973,
0
],
[
0,
0,
30.147443771362305
]
],
"nelements": 1,
"nperiodic_dimensions": 2,
"nsites": 16,
"species": [
{
"attached": null,
"chemical_symbols": [
"Sr"
],
"concentration": [
1
],
"mass": null,
"name": "Sr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr"
],
"system_name": "star"
}
] |
[
null
] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
6.52711296081543,
5.408100605010986,
18.619455337524414
],
[
6.52711296081543,
4.934767246246338,
19.95824432373047
],
[
6.52711296081543,
4.444766998291016,
21.34417343139648
],
[
6.52711296081543,
5.277003765106201,
22.016693115234375
],
[
5.6534552574157715,
3.850326299667358,
21.512287139892578
],
[
7.400771141052246,
3.850326299667358,
21.512287139892578
]
],
"chemical_formula_anonymous": "AB2C3",
"chemical_formula_descriptive": "H3 C1 N2",
"chemical_formula_reduced": "CH3N2",
"dimension_types": [
0,
0,
0
],
"elements": [
"C",
"H",
"N"
],
"elements_ratios": [
0.16666666666666666,
0.5,
0.3333333333333333
],
"lattice_vectors": [
[
8.7028169631958,
0,
0
],
[
0,
10.658730506896973,
0
],
[
0,
0,
30.147443771362305
]
],
"nelements": 3,
"nperiodic_dimensions": 0,
"nsites": 6,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"N",
"N",
"C",
"H",
"H",
"H"
],
"system_name": "H3 C1 N2gas"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
{
"cartesian_site_positions": [
[
0,
6.883763790130615,
10.67721939086914
],
[
4.3514084815979,
6.883763790130615,
18.214080810546875
],
[
0,
10.436674118041992,
15.701793670654295
],
[
4.3514084815979,
3.3308534622192383,
13.189506530761717
],
[
2.17570424079895,
3.3308534622192383,
16.957937240600586
],
[
2.17570424079895,
6.883763790130615,
14.445650100708008
],
[
2.17570424079895,
10.436674118041992,
11.93336296081543
],
[
2.17570424079895,
10.436674118041992,
19.470224380493164
],
[
4.3514084815979,
6.883763790130615,
10.67721939086914
],
[
0,
6.883763790130615,
18.214080810546875
],
[
4.3514084815979,
10.436674118041992,
15.701793670654295
],
[
0,
3.3308534622192383,
13.189506530761717
],
[
6.52711296081543,
3.3308534622192383,
16.957937240600586
],
[
6.52711296081543,
6.883763790130615,
14.445650100708008
],
[
6.52711296081543,
10.436674118041992,
11.93336296081543
],
[
6.52711296081543,
10.436674118041992,
19.470224380493164
],
[
6.52711296081543,
5.408100605010986,
18.619455337524414
],
[
6.52711296081543,
4.934767246246338,
19.95824432373047
],
[
6.52711296081543,
4.444766998291016,
21.34417343139648
],
[
6.52711296081543,
5.277003765106201,
22.016693115234375
],
[
5.6534552574157715,
3.850326299667358,
21.512287139892578
],
[
7.400771141052246,
3.850326299667358,
21.512287139892578
]
],
"chemical_formula_anonymous": "AB2C3D16",
"chemical_formula_descriptive": "Sr16 H3 C1 N2",
"chemical_formula_reduced": "CH3N2Sr16",
"dimension_types": [
1,
1,
1
],
"elements": [
"C",
"H",
"N",
"Sr"
],
"elements_ratios": [
0.045454545454545456,
0.13636363636363635,
0.09090909090909091,
0.7272727272727273
],
"lattice_vectors": [
[
8.7028169631958,
0,
0
],
[
0,
10.658730506896973,
0
],
[
0,
0,
30.147443771362305
]
],
"nelements": 4,
"nperiodic_dimensions": 3,
"nsites": 22,
"species": [
{
"attached": null,
"chemical_symbols": [
"C"
],
"concentration": [
1
],
"mass": null,
"name": "C",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"H"
],
"concentration": [
1
],
"mass": null,
"name": "H",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"N"
],
"concentration": [
1
],
"mass": null,
"name": "N",
"nattached": null,
"original_name": null
},
{
"attached": null,
"chemical_symbols": [
"Sr"
],
"concentration": [
1
],
"mass": null,
"name": "Sr",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"N",
"N",
"C",
"H",
"H",
"H"
],
"system_name": "H3 C1 N2star"
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[
2,
1,
1
] |
{
"shift": 0.062,
"sites_coords": [
[
6.53,
5.41,
18.62
]
],
"top": true
}
|
[] |
[] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.