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https://github.com/mpds-io/mpds-distinct-phases

Public dump of distinct phases (single-phase materials) known to PAULING FILE
https://github.com/mpds-io/mpds-distinct-phases

Last synced: about 13 hours ago
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Public dump of distinct phases (single-phase materials) known to PAULING FILE

Host: GitHub
URL: https://github.com/mpds-io/mpds-distinct-phases
Owner: mpds-io
Created: 2022-07-10T15:49:03.000Z (over 2 years ago)
Default Branch: master
Last Pushed: 2024-08-28T12:33:16.000Z (2 months ago)
Last Synced: 2024-08-28T13:58:12.870Z (2 months ago)
Language: Python
Homepage:
Size: 563 KB
Stars: 3
Watchers: 0
Forks: 1
Open Issues: 0
Metadata Files:
- Readme: README.md
- Citation: CITATION.cff

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README

# Pauling File Distinct Phases

[![DOI](https://zenodo.org/badge/512474958.svg)](https://doi.org/10.5281/zenodo.7693172)

## Background and definition

As known, the standard unit of the Pauling File (MPDS) data is an _entry_. All the entries are subdivided into three kinds: _crystalline structures_, _physical properties_, and _phase diagrams_. They are called _S_-, _P_- and _C_-entries, correspondingly. All these entries have persistent identifiers (similar to DOIs), e.g. [S377634](https://mpds.io/entry/S377634), [P600028](https://mpds.io/entry/P600028), or [C100027](https://mpds.io/entry/C100027). These three kinds of entries are **grouped together** into the distinct phases they belong. Consider the following example of entries _vs._ distinct phases. For the titanium dioxide, there exist the following distinct phases: **rutile** with the space group 136 (say we, `phase_id 1`), **anatase** with the space group 141 (`phase_id 2`), and **brookite** with the space group 61 (`phase_id 3`). Then the crystalline structures (S-entries) and the physical properties (P-entries) for the titanium dioxide will refer to the distinct phases either `1`, or `2`, or `3`, and the phase diagrams (C-entries) for the `Ti-O` system will ideally contain (i.e. refer to) all the distinct phases `1`, `2`, and `3` simultaneously.

The term _distinct phase_ is often used in the alloys description, however here we apply it for all the compounds known from the scientific literature. A tremendous work was done by the Pauling File team in the past 30 years to manually distinguish about 200 000 inorganic materials phases, appeared at least once in the literature. Each phase has a unique combination of (_a_) chemical formula, (_b_) space group, and (_c_) Pearson symbol. Each phase has the permanent integer identifier called `phase_id`. Using the `phase id`, one can unambiguously link any distinct phase at the MPDS with the URL such as https://mpds.io/phase_id/XXXX, e.g. https://mpds.io/phase_id/27712.

This repository contains the yearly releases of the Pauling File distinct phases for all the known _unary_ and _binary_ compounds. Please [contact us](https://mpds.io/products) if you are interested in the other compounds.

## Data structure

The dumps in the `release` folders are in `JSON` format and have the following structure:

```json
[
{
"id": "https://mpds.io/phase_id/5019",
"formula": {"short": "Ge", "full": "Ge cub"},
"spg": 227,
"pearson": "cF8",
"entries": 1571,
"articles": 748
},
...
]
```

The field `id` is the permanent URL of the particular distinct phase at the MPDS platform. Its last integer part is the _phase_id_.
The short and full `formula` stand for the terse plain-text and detailed HTML description of the chemical composition, respectively.
The `spg` is the space group number.
The `pearson` is the Pearson symbol (note its numeric part which is a number of atoms in the standard crystalline unit cell).
The `entries` is the number of the entries at the MPDS platform at the year of the release. Note these are only the `peer-reviewed` class of entries, not the `machine learning` or `ab initio calculations`. In the MPDS API the `peer-reviewed` class is referenced by `dtype` parameter equal to `1` (or `MPDSDataTypes.PEER_REVIEWED`). In the MPDS GUI this is given by the search keyword `peer-reviewed`.
The `articles` is the number of peer-reviewed literature sources containing the particular distinct phase processed by the Pauling File team to the year of the release.

## Copyright and license

Academic usage is allowed.

Please [contact us](https://mpds.io/products) if you would like to use these data in the for-profit purposes or if you are interested in the full dataset.