# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d81acf2-0aa1-4f50-962f-d53d783b82da/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CsRe6Se8I3 / P2_1/c (14) / materials id 680185](https://mdr.nims.go.jp/datasets/bd8f92a6-7809-4773-b787-73e337ca1174)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 294.080800     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Cs Re Se I   1.0     6.5314365900000002    0.0000000000000000    0.0347251100000000     0.0000000000000000   19.6041960700000004    0.0000000000000000    -4.5693324500000001    0.0000000000000000   15.7013515600000009 Cs Re Se I   4  24  32  12Direct   0.9660693200000000  0.9806907300000000  0.7485444200000000   0.9660693200000000  0.5193092699999999  0.2485444200000000   0.0339306800000000  0.0193092700000000  0.2514555800000000   0.0339306800000000  0.4806907300000000  0.7514555800000000   0.8260254700000000  0.2624220200000000  0.5408053600000000   0.4953800900000000  0.1629059900000000  0.0465903800000000   0.5046199099999999  0.6629059900000001  0.4534096200000000   0.5046199099999999  0.8370940099999999  0.9534096200000000   0.1739745300000000  0.7375779800000000  0.4591946400000000   0.2428209800000000  0.2420817700000000  0.4616683700000000   0.1739745300000000  0.7624220200000000  0.9591946400000000   0.4693868900000000  0.7912857600000001  0.3974500400000000   0.4264608100000000  0.8327292100000000  0.5440520300000000   0.5735391900000000  0.1672707900000000  0.4559479700000000   0.4620965400000000  0.7045915800000000  0.6001958400000000   0.5379034600000000  0.2045915800000000  0.8998041600000000   0.5306131100000000  0.2912857600000000  0.1025499600000000   0.4693868900000000  0.7087142399999999  0.8974500400000001   0.4264608100000000  0.6672707900000000  0.0440520300000000   0.8260254700000000  0.2375779800000000  0.0408053600000000   0.2428209800000000  0.2579182300000000  0.9616683700000001   0.5379034600000000  0.2954084200000000  0.3998041600000000   0.7571790200000000  0.7420817700000000  0.0383316300000000   0.5306131100000000  0.2087142400000000  0.6025499599999999   0.7571790200000000  0.7579182300000000  0.5383316299999998   0.5735391900000000  0.3327292100000000  0.9559479700000000   0.4620965400000000  0.7954084200000000  0.1001958400000000   0.4953800900000000  0.3370940100000000  0.5465903800000000   0.8420239600000000  0.2207191100000000  0.3905771100000000   0.7725480000000000  0.1978313500000000  0.1800915400000000   0.8503899300000000  0.1409446600000000  0.5931343800000000   0.2270098800000000  0.2162830600000000  0.1119755600000000   0.2193558100000000  0.3635859400000000  0.4093334300000000   0.7836303000000000  0.3833531700000000  0.4873678300000000   0.2842697600000000  0.1211392000000000  0.5145931900000000   0.2193558100000000  0.1364140600000000  0.9093334300000000   0.8420239600000000  0.2792808900000000  0.8905771099999999   0.2270098800000000  0.2837169400000000  0.6119755600000000   0.1579760400000000  0.7207191100000000  0.1094228900000000   0.1496100700000000  0.6409446599999999  0.9068656200000000   0.2958074100000000  0.2018962300000000  0.3226494900000000   0.2163697000000000  0.6166468300000000  0.5126321700000001   0.2274520000000000  0.6978313500000000  0.3199084600000000   0.7806441900000000  0.8635859400000000  0.0906665700000000   0.7729901200000000  0.7837169400000000  0.8880244400000000   0.7041925900000000  0.7981037700000000  0.6773505100000000   0.7157302400000001  0.6211392000000000  0.9854068100000000   0.2842697600000000  0.3788608000000000  0.0145931900000000   0.2958074100000000  0.2981037700000000  0.8226494900000000   0.7041925900000000  0.7018962300000000  0.1773505100000000   0.1579760400000000  0.7792808900000000  0.6094228900000001   0.7725480000000000  0.3021686500000000  0.6800915400000000   0.7806441900000000  0.6364140600000000  0.5906665700000000   0.2274520000000000  0.8021686500000000  0.8199084600000000   0.8503899300000000  0.3590553400000000  0.0931343800000000   0.7729901200000000  0.7162830600000001  0.3880244400000000   0.1496100700000000  0.8590553400000001  0.4068656200000000   0.2163697000000000  0.8833531700000000  0.0126321700000000   0.7157302400000001  0.8788608000000000  0.4854068100000000   0.7836303000000000  0.1166468300000000  0.9873678299999999   0.5288822100000000  0.3648552700000000  0.2494169900000000   0.3743819900000000  0.5426385800000000  0.1120726600000000   0.3743819900000000  0.9573614200000000  0.6120726599999999   0.6256180099999999  0.0426385800000000  0.3879273400000000   0.4711177900000000  0.6351447299999999  0.7505830099999999   0.6256180099999999  0.4573614200000000  0.8879273400000000   0.5563373400000000  0.9615888300000000  0.8847005800000000   0.5563373400000000  0.5384111700000000  0.3847005800000000   0.4436626600000000  0.0384111700000000  0.1152994200000000   0.4711177900000000  0.8648552700000001  0.2505830100000000   0.4436626600000000  0.4615888300000000  0.6152994199999999   0.5288822100000000  0.1351447300000000  0.7494169900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 294.080800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000