Validating Experimental Datbase.

[adolor13]

Hello everyone,

I am having issues validating my JSON datasets

For example, here's one of my JSON files' contents (table II from DOI: 10.1007/s11661-010-0263-x):

{
"components": ["AL", "FE", "MN", "SI", "VA"],
"phases": ["AL13FE4", "AL6MN", "ALFESI_ALPHA", "FCC_A1"],
"output": "ZPF",
"conditions": {
"P": 101325,
"T": 921.15
},
"values": [
[
["AL13FE4", [], []],
["AL6MN", [], []],
["ALFESI_ALPHA", [], []],
["FCC_A1", [], []]
]
],
"reference": "Lacaze et al. (2010), Table II",
"comment": "Invariant: Al13Fe4 + Al6Mn + alpha-AlMnSi + (Al) at 648°C"
}

Whenever I try to validate using this:

!espei --check-datasets lacaze_datasets/table_II/invariant1.json

I get this DOF error:

Dataset Error in lacaze_datasets\table_II\invariant1.json: Degree of freedom error for entered components {'AL', 'VA', 'MN', 'SI', 'FE'} in tieline ['AL13FE4', [], []] of ZPF [['AL13FE4', [], []], ['AL6MN', [], []], ['ALFESI_ALPHA', [], []], ['FCC_A1', [], []]]
c:\Users\adolo\AppData\Local\Programs\Python\Python313\Lib\site-packages\espei\refdata.py:43: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.
import pkg_resources

For the elastic_datasets found in the example (https://espei.org/tutorials/custom-model-parameter-selection/custom_model_parameter_selection.html), I had no issues.

I don't know if writing the JSON files the right way?

[bocklund]

For every phase composition you enter, e.g. ["FCC_A1", [], []],, you need to enter phase compositions (or null if you don't know them) for all the independent components. Since you have 4 components, you need to enter 3 components as the phase compositions for every phase, e.g.

{
"components": ["AL", "FE", "MN", "SI", "VA"],
"phases": ["AL13FE4", "AL6MN", "ALFESI_ALPHA", "FCC_A1"],
"output": "ZPF",
"conditions": {
"P": 101325,
"T": 921.15
},
"values": [
[
["AL13FE4", ["FE", "SI", "MN"], [null, null, null]],
["AL6MN", ["FE", "SI", "MN"], [null, null, null]],
["ALFESI_ALPHA", ["FE", "SI", "MN"], [null, null, null]],
["FCC_A1", ["FE", "SI", "MN"], [0.20, 0.01, 0.02]]
]
],
"reference": "Lacaze et al. (2010), Table II",
"comment": "Invariant: Al13Fe4 + Al6Mn + alpha-AlMnSi + (Al) at 648°C"
}

Noting that the values I entered don't necessarily match the experimental data, but are just an example as to what the correct formatting should be. The documentation has more details: https://espei.org/reference/dataset_schema.html#phase_boundary_data

[adolor13]

Thanks Bock!