元素間距離のヒストグラム描画ログ

## 目的：閾値の決定
結晶構造において，元素が結合を作る結合距離の最大値（閾値）を見積もる．
その際，ここで描く元素間距離のヒストグラムと，[1]を参考に決定する．

[1] スマート，L．・Ｅ．ムーア 著，河本　邦仁・平尾　一之 訳，入門　固体化学，化学同人（1996）


## 目標
ある元素間の距離を取得し，ヒストグラムとして描画する．


## 手順


## 作成済み一覧
+ C-O
+ N-H
+ P-H
+ Al-Cl
+ B-F
+ B-H
+ Br-O
+ Cl-O
+ C-N
+ I-O
+ N-O
+ Mn-O
+ O-H
+ S-O
+ Se-O
+ Pt-F
+ Pt-Cl
+ Pt-Br
+ Pt-I



## 実行ログ
```terminal
pwd
/mnt/ssd_elecom_c2c_960gb/scripts/plot_PH_dist_histgram

 l
PH_dist_1d_list.npy*                               figure/                    plot_PH_dist_list.py*
Untitled.ipynb*                                    get_species_dist_list.py*  plot_some_species_dist_list.py*
Untitled1.ipynb*                                   old/                       sample_plot_CO_dist_list.py.txt*
argparse_test_for_get_species_dist_list.py*        package_file_conversion/   sample_test_files/
argparse_test_for_plot_some_species_dist_list.py*  plot_PH_box.ipynb*         test_plot_some_species_dist_list.py*
dict_chemical_symbol_and_atomname.ipynb*           plot_PH_dist_list.ipynb*
```


```terminal
python3 get_species_dist_list.py -h
```
usage: get_species_dist_list.py <arg1> <arg2> <arg3>
example: python3 get_species_dist_list.py P H P_H_existed_poscar_folder_path_list.npy

This script takes two arguments: arg1, arg2 and arg3.

positional arguments:
  arg1        central_atom_symbol
  arg2        neighboring_atom_symbol
  arg3        npy_file_name

options:
  -h, --help  show this help message and exit

real    0m0.465s
user    0m0.480s
sys     0m0.655s



```terminal
time python3 get_species_dist_list.py P H P_H_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 39122/39122 [19:10<00:00, 33.99it/s]

real    19m13.200s
user    102m49.486s
sys     3m4.766s




+ Al-Clの場合
```terminal
time python3 get_species_dist_list.py Al Cl Al_Cl_existed_poscar_folder_path_list.npy
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 577/577 [00:10<00:00, 54.87it/s]

real    0m11.970s
user    0m52.052s
sys     0m3.097s
```




+ B-Fの場合

```terminal
time python3 get_species_dist_list.py B F B_F_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 7284/7284 [03:14<00:00, 37.41it/s]

real    3m16.378s
user    17m8.520s
sys     0m36.595s





+ B-Hの場合

```terminal
time python3 get_species_dist_list.py B H B_H_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 19044/19044 [09:23<00:00, 33.78it/s]
real    9m25.575s
user    50m42.864s
sys     1m40.744s



+ Br-Oの場合

```terminal
time python3 get_species_dist_list.py Br O Br_O_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 12652/12652 [03:49<00:00, 55.16it/s]

real    3m51.787s
user    18m45.440s
sys     0m35.137s


* C-Nの場合

```terminal
time python3 get_species_dist_list.py C N C_N_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████| 211270/211270 [1:45:32<00:00, 33.36it/s]

real    106m32.147s
user    567m0.144s
sys     12m52.222s



+ I-Oの場合
```terminal
time python3 get_species_dist_list.py I O I_O_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 5599/5599 [02:10<00:00, 43.04it/s]

real    2m11.538s
user    10m48.081s
sys     0m31.589s


+ N-Oの場合
```terminal
time python3 get_species_dist_list.py N O N_O_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████| 160297/160297 [1:06:30<00:00, 40.17it/s]

real    66m46.844s
user    347m38.895s
sys     8m44.726s


+ Mn-Oの場合
```terminal
time python3 get_species_dist_list.py Mn O Mn_O_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 5028/5028 [01:57<00:00, 42.93it/s]

real    1m58.616s
user    9m37.868s
sys     0m28.452s


+ O-Hの場合
```terminal
time python3 get_species_dist_list.py O H O_H_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████| 207029/207029 [1:37:21<00:00, 35.44it/s]

real    99m2.295s
user    511m49.653s
sys     13m17.725s



+ Pt-Fの場合

```terminal
time python3 get_species_dist_list.py Pt F Pt_F_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1085/1085 [00:37<00:00, 28.84it/s]

real    0m38.315s
user    3m30.618s
sys     0m11.448s



+ Pt-Clの場合
```terminal
time python3 get_species_dist_list.py Pt Cl Pt_Cl_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 2226/2226 [01:05<00:00, 34.23it/s]

real    1m5.666s
user    6m6.707s
sys     0m18.664s


+ Pt-Brの場合

```terminal
time python3 get_species_dist_list.py Pt Br Pt_Br_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 381/381 [00:10<00:00, 37.35it/s]

real    0m10.768s
user    0m58.300s
sys     0m3.261s



+ Pt-Iの場合

```terminal
time python3 get_species_dist_list.py Pt I Pt_I_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 340/340 [00:08<00:00, 41.60it/s]

real    0m8.732s
user    0m45.038s
sys     0m3.324s


+ S-Oの場合
```terminal
time python3 get_species_dist_list.py S O S_O_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 42415/42415 [19:10<00:00, 36.87it/s]

real    19m14.713s
user    98m13.273s
sys     3m31.454s



+ Se-Oの場合
```terminal
time python3 get_species_dist_list.py Se O Se_O_existed_poscar_folder_path_list.npy
```
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 2224/2224 [00:48<00:00, 45.69it/s]

real    0m50.146s
user    4m0.258s
sys     0m12.605s




+ Cl-Oの場合

```terminal
time python3 get_species_dist_list.py Cl O Cl_O_existed_poscar_folder_path_list.npy
```
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 37770/37770 [13:19<00:00, 47.24it/s]

real    13m21.999s
user    68m33.039s
    sys     1m42.773s

## 描画したヒストグラムと閾値の決定

+ P-H

![Histgram_of_Phosphorus-Hydrogen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/35b8f239-22d9-f542-9d42-36f1cf64c2ae.png)

![Histgram_of_Phosphorus-Hydrogen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/e051f1e8-c0f1-fdf0-b463-332f47f09d3b.png)

![Histgram_of_Phosphorus-Hydrogen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/9aecbf55-bc86-73cc-615e-3fab48f68b10.png)

![Histgram_of_Phosphorus-Hydrogen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/6e5f3182-9f49-fc7a-2ccf-c9bb0dcc83c1.png)


[1]にホスホニウムイオンの熱化学半径は，1.71Åと記載されている．
またヒストグラムから，1.7Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，ホスホニウムイオンのリンと水素の結合間距離の最大値（閾値）を，1.7Åと見積もった．


+ Al-Cl

![Histgram_of_Aluminium-Chlorine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/a4a40fd6-44b6-b43f-ba3b-86c6c986e98c.png)

![Histgram_of_Aluminium-Chlorine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/afe2a4d4-ed73-4fdc-40a0-d3441d5ceedb.png)

![Histgram_of_Aluminium-Chlorine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/e7a3ed8b-8a10-a2aa-d0ff-a8a4b15be44b.png)

![Histgram_of_Aluminium-Chlorine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/670dbe6b-1164-5dd8-1456-e1aa5eda56ad.png)


[1]にテトラクロロアルミン酸イオンの熱化学半径は，2.81Åと記載されている．
またヒストグラムから，2.6Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，ホスホニウムイオンのリンと水素の結合間距離の最大値（閾値）を，2.8Åと見積もった．


+ B-F

![Histgram_of_Boron-Fluorine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/c2c7e6ec-a4e3-5186-68d0-e82e5ee327f6.png)

![Histgram_of_Boron-Fluorine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/d4f9bfcb-20e1-dce5-5c85-28819ae85191.png)

![Histgram_of_Boron-Fluorine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/a85d7c51-c8fd-5746-9627-10640c313050.png)

![Histgram_of_Boron-Fluorine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/0fd387e5-410b-12e2-de90-ab916bf592fe.png)


[1]にテトラフルオロホウ酸イオンの熱化学半径は，2.18Åと記載されている．
またヒストグラムから，1.8Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，テトラフルオロホウ酸イオンのホウ素とフッ素の結合間距離の最大値（閾値）を，2.0Åと見積もった．




+ B-H

![Histgram_of_Boron-Hydrogen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/402c0d20-8aeb-bc06-0716-31c09a5b8f83.png)

![Histgram_of_Boron-Hydrogen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/df7918fe-042d-3fed-7933-4945de9640e6.png)

![Histgram_of_Boron-Hydrogen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/7be681e2-b325-df12-bc05-80fc4be28667.png)

![Histgram_of_Boron-Hydrogen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/7913a7f9-a8c6-4b87-7b39-64b1190ccdfd.png)


[1]に水素化ホウ酸イオンの熱化学半径は，1.79Åと記載されている．
またヒストグラムから，1.5Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，水素化ホウ酸イオンのホウ素と水素の結合間距離の最大値（閾値）を，1.8Åと見積もった．



+ Br-O

![Histgram_of_Bromine-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/81518a72-7be5-bc7f-193a-103d268b43e7.png)

![Histgram_of_Bromine-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/7e55b3ea-d35d-4f62-f04b-097949049dd8.png)

![Histgram_of_Bromine-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/6fb49bfa-baa3-f518-2828-66ce4b287183.png)

![Histgram_of_Bromine-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/ab9c527b-277c-15eb-306a-4b8313c1074e.png)


[1]に臭素酸イオンの熱化学半径は，1.40Åと記載されている．
またヒストグラムから，1.9Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，臭素酸イオンの臭素と酸素の結合間距離の最大値（閾値）を，1.9Åと見積もった．




+ Cl-O

![Histgram_of_Chlorine-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/a4fc2b1b-e80e-b1ad-5bfd-c1f22ac7ded1.png)

![Histgram_of_Chlorine-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/9b0d8912-686a-553b-0e6e-5e954603361c.png)

![Histgram_of_Chlorine-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/06aba895-b7e0-4492-2ce7-610bddfb976b.png)

![Histgram_of_Chlorine-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/08e5ac96-e42e-d41d-e8c0-00a98e98e8fa.png)

[1]に過塩素酸イオンの熱化学半径は，2.26Åと記載されている．
またヒストグラムから，2.0Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，過塩素酸イオンの塩素と酸素の結合間距離の最大値（閾値）を，2.0Åと見積もった．



+ C-N

![Histgram_of_Carbon-Nitrogen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/70f972d3-523d-05ae-82db-8268249eed7b.png)

![Histgram_of_Carbon-Nitrogen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/3e6a8f70-cac5-b81f-2a94-6763991caf93.png)

![Histgram_of_Carbon-Nitrogen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/041ab7e4-d703-c6de-b262-b406bc1463c3.png)




+ I-O

![Histgram_of_Iodine-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/56391e47-c13e-aa7d-66fb-c3f3f252c742.png)

![Histgram_of_Iodine-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/ad7a4ce7-1829-06ee-97d0-c94ab3a3d073.png)

![Histgram_of_Iodine-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/f95edab0-beea-8311-6a7b-15be92dfe09c.png)

![Histgram_of_Iodine-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/17ed15d2-4c92-c04f-db36-3781adf6c8e7.png)

[1]にヨウ素酸イオンの熱化学半径は，1.08Åと記載されている．
またヒストグラムから，2.2Å以下に，山型の分布が確認できる．
これらより，ヨウ素酸イオンのヨウ素と酸素の結合間距離の最大値（閾値）を，2.2Åと見積もった．



+ N-O

![Histgram_of_Nitrogen-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/2d25ac97-e914-1223-58d6-05e05088cd0f.png)

![Histgram_of_Nitrogen-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/b6e6e685-4f41-08b0-2bbf-0a640d922635.png)

![Histgram_of_Nitrogen-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/3aa733d1-5733-c6fc-df77-4c65506ece96.png)

![Histgram_of_Nitrogen-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/4095c672-69c4-4a6e-985a-248f8bdf34ca.png)


[1]に硝酸イオンの熱化学半径は，1.65Åと記載されている．
またヒストグラムから，1.5Å以下に，山型の分布が確認できる．
これらより，硝酸イオンの窒素と酸素の結合間距離の最大値（閾値）を，1.6Åと見積もった．




+ Mn-O

![Histgram_of_Manganese-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/67b0371f-fe1b-1966-c658-0d1147dbeb53.png)

![Histgram_of_Manganese-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/103e8cef-540f-630d-f0f2-730c8054f408.png)

![Histgram_of_Manganese-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/2cf5aed4-95ab-6b55-bf22-a6015c8ed9b9.png)

![Histgram_of_Manganese-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/4dd1b351-6814-1b58-aa45-7a0b66c4fc7a.png)


[1]にマンガン酸イオンの熱化学半径は，2.15Åと記載されている．
またヒストグラムから，2.75Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，マンガン酸イオンのマンガンと酸素の結合間距離の最大値（閾値）を，2.8Åと見積もった．



+ S-O

![Histgram_of_Sulfur-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/6c76dd1f-e98b-c590-a1cb-6b4e80c6c026.png)

![Histgram_of_Sulfur-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/18eb46e6-e30e-09b2-052c-ba9a6c368a9c.png)

![Histgram_of_Sulfur-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/0e4b139c-5d42-90c6-62f9-cff35665896d.png)

![Histgram_of_Sulfur-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/fb2113f6-d650-f443-b3ce-bc02f1cf0159.png)


[1]に硫酸イオンの熱化学半径は，2.44Åと記載されている．
またヒストグラムから，1.8Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，硫酸イオンの硫黄と酸素の結合間距離の最大値（閾値）を，2.0Åと見積もった．




+ Se-O

![Histgram_of_Selenium-Oxygen_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/6e2fc8f1-33c1-e35a-9bdf-c603a226f14f.png)

![Histgram_of_Selenium-Oxygen_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/963c83ae-b7e1-49a6-4d70-bf5fd059cb23.png)

![Histgram_of_Selenium-Oxygen_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/60f56ad7-8539-b408-5d06-2cb883c7e30d.png)

![Histgram_of_Selenium-Oxygen_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/236a3f32-8a2e-a281-590b-4c07df06d1e3.png)


[1]にセレン酸イオンの熱化学半径は，2.35Åと記載されている．
またヒストグラムから，2.0Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，セレン酸イオンのセレンと酸素の結合間距離の最大値（閾値）を，2.3Åと見積もった．




+ Pt-F

![Histgram_of_Platinum-Fluorine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/5206497d-087d-486b-b4ed-701b5e860b31.png)

![Histgram_of_Platinum-Fluorine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/2bebb1a8-c79f-c5e8-f79e-efc03625e0a8.png)

![Histgram_of_Platinum-Fluorine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/eaacd5ae-15b1-15b5-32d5-6f66b299253c.png)

![Histgram_of_Platinum-Fluorine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/826d0b0a-0eb5-3fe3-c28c-7d9ee552b25d.png)


[1]に六フッ化白金(IV)イオンの熱化学半径は，2.82Åと記載されている．
またヒストグラムから，2.3Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，六フッ化白金(IV)イオンの白金とフッ素の結合間距離の最大値（閾値）を，2.3Åと見積もった．



+ Pt-Cl

![Histgram_of_Platinum-Chlorine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/35c96e49-b794-01e9-de09-90d1e41bb023.png)

![Histgram_of_Platinum-Chlorine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/0acd0480-2161-cd53-2d8a-a9e747562b19.png)

![Histgram_of_Platinum-Chlorine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/ec82c42c-2a74-7a74-8f99-cd42f66f1940.png)

![Histgram_of_Platinum-Chlorine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/00360ed2-71fd-c717-0d03-f4c1bab0a27b.png)

[1]にヘキサクロリド白金(IV)酸イオンの熱化学半径は，2.99Åと記載されている．
またヒストグラムから，2.6Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，ヘキサクロリド白金(IV)酸イオンの白金と塩素の結合間距離の最大値（閾値）を，2.6Åと見積もった．




+ Pt-Br

![Histgram_of_Platinum-Bromine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/78410ab7-7779-b2dd-1e96-388156bc5d3f.png)

![Histgram_of_Platinum-Bromine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/e56bcad3-43be-63f8-204a-48543cb2476e.png)

![Histgram_of_Platinum-Bromine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/af26e0f2-29b7-8b95-9976-fbf7491dc3cf.png)

![Histgram_of_Platinum-Bromine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/37e8c19a-e96d-0283-f0bc-be2b68a100ba.png)



[1]にヘキサブロミド白金(IV)酸イオンの熱化学半径は，3.28Åと記載されている．
またヒストグラムから，2.75Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，ヘキサブロミド白金(IV)酸イオンの白金と臭素の結合間距離の最大値（閾値）を，2.8Åと見積もった．




+ Pt-I

![Histgram_of_Platinum-Iodine_bond_distances_under5.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/fc121524-f6d1-cecc-a17c-7f80eb715b81.png)

![Histgram_of_Platinum-Iodine_bond_distances_under4.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/54a8371d-b0f6-81c0-1369-547ae6a3e6c9.png)

![Histgram_of_Platinum-Iodine_bond_distances_under3.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/035e854f-6050-3692-35c0-d6d4b1c12096.png)

![Histgram_of_Platinum-Iodine_bond_distances_under2.0_100dpi_s6.png](https://qiita-image-store.s3.ap-northeast-1.amazonaws.com/0/3487151/63b37104-73e6-9d85-b916-dbbb5d4962bc.png)


[1]にヘキサヨウ化白金(IV)酸イオンの熱化学半径は，3.28Åと記載されている．
またヒストグラムから，2.9Å以下に，山型でかつ離れて小島のような分布が確認できる．
これらより，ヘキサヨウ化白金(IV)酸イオンの白金とヨウ素の結合間距離の最大値（閾値）を，2.9Åと見積もった．