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bobleesj committed Jun 25, 2024
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CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) file.


### Overview

1. Choose the folder interactively and decided to inculde .cif files in nested folders.
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}
```

An Excel file containing the information and each sheet having the bond pair.

[20240623_ErCoIn_nested_element_pairs.xlsx](https://github.com/user-attachments/files/15963693/20240623_ErCoIn_nested_element_pairs.xlsx)

![Excel screenshot](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/d6bed0df-b9ea-4922-967b-4656bb3ab3e0)


```
File Distance
1814810.cif 2.623
1803318.cif 2.644
1840445.cif 2.691
1818414.cif 2.729
1234747.cif 2.737
1140826.cif 2.743
1229705.cif 2.794
1956508.cif 2.799
1000761.cif 2.81
1233938.cif 2.881
1803512.cif 2.882
1925389.cif 2.922
Average 2.771
SD 0.094
```


### Option 2. System Analysis

System Analyiss is applicable for a folder containing either 2 or 3 unique elements. Four types are possible.
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5. 20240611_binary_2_unique_elements, 2 elements (Er, Co), 4 files````
```


#### Output 2.1 Binary/ternary figures

By deafult, all of the nested folders containing .cif files are automatically added.
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For Type 2, 3, 4, the following is generated.

Customizaiton: You move the positino of the legend in the ternary diagram, you may modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`.

Individual hexagons are also produced.

![composite_binary_2](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/b385fe6e-f17e-439d-99e8-694378c097a3)
![composite_ternary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1cb0b0f8-501e-4c53-86fb-190e304f11a6)


![color_map_Er-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/2da0a905-b247-43ac-bebf-4afc4c0b0608)

![color_map_In-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/874b083f-1aa3-4bd0-aba3-eb63bf5229e7)

![color_map_overall](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1a450ee5-053c-471e-b092-e1731427c2a0)


#### Output 2.2 Color map

Color map for each bond type and the overall is generated for Type 2, 3, 4 above.

#### Output 2.3 Excel

`system_analysis_files.xlsx`

<img width="753" alt="SA_main" src="https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/024b9f0f-5a5f-43ae-8e70-86031db9d26a">


`system_analysis_main.xlsx`

<img width="1025" alt="SA_file" src="https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/420193ec-081a-4df2-b56e-9cddcefa00cb">



### Option 3. Coordination Analysis

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"neighbor": 12
}
]
}
}
```

#### Output 3.2 Excel

A screenshot is provided below. Each sheet contains the file name and the formula associated with the file.

<img width="842" alt="CN_excel" src="https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/6322cacf-5ab0-4855-90e3-56aaddf6ab1f">


## Installation

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