Material field

The material field contains the information related to analyzed material, e.g. formula, composition or structure.

Field name	Type	Description
`formula`	String	Material formula
`input`	Object	Info of input structure. Only required for computational processes.
`output`	Object	Info of output structure. Only required for computational processes.

The input and output objects have to contain:

Field name	Type	Description
`lattice`	Object	Structure lattice, it contains (a,b,c) and (alpha,beta,gamma).
`cell`	Object	List of vectors, it contains the vectors that define the cell.
`sites`	Array	List of atoms sites.
`species`	Array	List of atoms species.

Example

If you need to upload an experimental process data on ‘CH₃ NH₃ PbI₃’ as material, you have to insert the following metadata:

{
  "material":{
    "formula": "CH3NH3PbI3"
  }
}

If you need to upload a computational process data on ‘NaMnO₂’ as material, then:

{
  "material": {
    "formula": "Mn10Na12Ni2O24",
    "input": {
      "species": ["Na", "Na", "Mn", "Mn", "O", "O", "O", "O", "Na", "Na", "Mn", "Mn", "O", "O", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "Na", "Na", "Na", "Na", "O", "O", "Na", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Mn", "Mn", "Mn", "Ni", "Mn", "Ni", "Na", "Na", "Na"],
      "sites": [[0.0, 1.789, 8.174], [1.549, 0.894, 2.725], [0.0, 0.0, 0.0], [0.0, 0.0, 5.449], [1.549, 0.894, -0.954], [0.0, 1.789, 4.495], [0.0, 1.789, 0.954], [1.549, 0.894, 6.403], [6.197, 1.789, 8.174], [7.747, 0.894, 2.725], [6.197, 0.0, 0.0], [6.197, 0.0, 5.449], [6.197, 1.789, 0.954], [7.747, 0.894, 6.403], [3.099, 0.0, 0.0], [3.099, 0.0, 5.449], [4.648, 0.894, -0.954], [3.099, 1.789, 4.495], [3.099, 1.789, 0.954], [4.648, 0.894, 6.403], [7.747, 0.894, -0.954], [6.197, 1.789, 4.495], [3.099, 1.789, 8.174], [4.648, 0.894, 2.725], [4.648, 4.472, 8.174], [6.197, 3.578, 2.725], [4.648, 4.472, 0.954], [6.197, 3.578, 6.403], [-1.549, 4.472, 8.174], [-1.549, 4.472, 0.954], [3.099, 3.578, -0.954], [1.549, 4.472, 4.495], [1.549, 4.472, 0.954], [3.099, 3.578, 6.403], [6.197, 3.578, -0.954], [4.648, 4.472, 4.495], [0.0, 3.578, -0.954], [-1.549, 4.472, 4.495], [0.0, 3.578, 6.403], [4.648, 2.683, 0.0], [4.648, 2.683, 5.449], [-1.549, 2.683, 0.0], [-1.549, 2.683, 5.449], [1.549, 2.683, 0.0], [1.549, 2.683, 5.449], [0.0, 3.578, 2.725], [1.549, 4.472, 8.174], [3.099, 3.578, 2.725]],
      "lattice": {"a": 9.2958, "b": 6.197171739592183, "c": 10.8981, "alpha": 90.0, "beta": 120.0001508506647, "gamma": 90.0},
      "cell": [[9.2958, 0.0, 0.0], [-3.0986, 5.3669, 0.0], [0.0, 0.0, 10.8981]]
    },
    "output": {
      "species": ["Na", "Na", "Mn", "Mn", "O", "O", "O", "O", "Na", "Na", "Mn", "Mn", "O", "O", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "Na", "Na", "Na", "Na", "O", "O", "Na", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Mn", "Mn", "Mn", "Ni", "Mn", "Ni", "Na", "Na", "Na"],
      "sites": [[0.26197154272114, 1.8372081126261, 8.1300390428011], [1.499074601313, 0.87195466565004, 2.7232540283129], [-0.0033312745717107, -0.001945234947895, 0.010639130420928], [0.026609453841576, 0.017068437140069, 5.4614739173601], [1.8977549007325, 1.0956870875896, -1.1344661094646], [-0.061872538353762, 1.6837065768673, 4.4043861790779], [-0.13466348594437, 1.6044971581774, 1.1420869362341], [1.8700722675212, 1.1036912232175, 6.5210075579088], [6.7276323186019, 2.2015604596551, 8.1261907727597], [7.9402403301141, 1.232149286165, 2.7396481710596], [6.4531267878701, 0.36261156227938, -0.0041998571160555], [6.447137325954, 0.35924050614174, 5.4330841294112], [6.3275915926146, 1.9723399173682, 1.119822482551], [8.3557960162301, 1.4925481854437, 6.5267792249263], [3.2300191093532, 0.18297870133274, -0.012597507301036], [3.1877829215324, 0.15708453820408, 5.4110865380668], [5.1203295559607, 1.2738336004165, -1.1278047078076], [3.056867635089, 1.7963121818091, 4.3395355501959], [3.0946633566392, 1.7861448747443, 1.1202807296151], [5.1128310615535, 1.2680266413932, 6.5562902178527], [8.3534697770686, 1.4594333849502, -1.126961330295], [6.3086486561476, 1.9579543006367, 4.3105266148044], [3.4782430798147, 2.0240391576126, 8.1181076084455], [4.710080586718, 1.0362846912195, 2.7126431831301], [5.2714243224814, 4.7251043817182, 8.150505421127], [6.5031568184159, 3.7373613642752, 2.7447382066032], [4.8732494618997, 4.49431888472, 1.1161903931147], [6.9244521297177, 3.9649739995166, 6.5232184041424], [-1.1972513746179, 4.3451290985526, 8.1462400461512], [-1.5837645943066, 4.1281948837717, 1.1293567733116], [3.6659446259336, 3.7957904232329, -1.1313911527415], [1.625573935464, 4.2687016822725, 4.3360004004175], [1.640124195746, 4.3087386763748, 1.1152394702699], [3.6731423597181, 3.8035796755775, 6.5525872176195], [6.8989681691922, 3.9820353210627, -1.1319810347185], [4.8685939473415, 4.4932993094963, 4.3065903525297], [0.44866391817282, 3.6193840910839, -1.1472049361965], [-1.5683968441792, 4.1133516743918, 4.3483071560613], [0.36356690816373, 3.5333483988896, 6.4648921996899], [4.996751958709, 2.8840513224099, -0.0057961081149376], [4.9907588041099, 2.8806939148867, 5.431501845232], [-1.4594149764216, 2.5195748802063, 0.007223313757684], [-1.3943102053554, 2.5598237265614, 5.4782771147779], [1.773373299388, 2.7043355180488, -0.012349471711829], [1.6958213439935, 2.6571244378105, 5.3909543723365], [0.03983290937296, 3.3799640068316, 2.7394500912701], [2.0412899832796, 4.5292512945621, 8.1232826441901], [3.2537784075478, 3.559769828572, 2.7368987588935]],
      "lattice": {"a": 9.69496161350595, "b": 5.823638997857683, "c": 10.874763937118706, "alpha": 90.03001207360312, "beta": 116.79254935472511, "gamma": 90.10508647012945},
      "cell": [[9.6796730034799, 0.54421262052756, -0.0066224402461427], [-2.9127425681736, 5.0428852720691, -0.0031688589204913], [-0.012156470199642, -0.006766230502933, 10.874755037536]]
    }
}