# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2a59696-3a15-45ac-ac79-f87ff03b30e3/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 CsZr6MnI14 / Cmce (64) / materials id 570192](https://mdr.nims.go.jp/datasets/1defcd78-8699-4785-9bda-1cdfb9db204f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  56</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 = 350.823200     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 Zr Mn I   1.0    16.0488442800000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2981745599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9713481700000006 Cs Zr Mn I   4  24   4  56Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1406161500000000  0.3956440000000000   0.1104666200000000  0.4319852600000000  0.1121437200000000   0.6104666200000000  0.5680147400000000  0.6121437199999999   0.8895333800000000  0.4319852600000000  0.1121437200000000   0.0000000000000000  0.6406161500000001  0.1043560000000000   0.3895333800000000  0.4319852600000000  0.3878562800000000   0.0000000000000000  0.3593838500000000  0.8956440000000000   0.0000000000000000  0.8593838499999999  0.6043560000000000   0.8895333800000000  0.5680147400000000  0.8878562800000001   0.1104666200000000  0.5680147400000000  0.8878562800000001   0.6104666200000000  0.4319852600000000  0.3878562800000000   0.3895333800000000  0.5680147400000000  0.6121437199999999   0.5000000000000000  0.6406161500000001  0.3956440000000000   0.6104666200000000  0.9319852600000000  0.1121437200000000   0.1104666200000000  0.0680147400000000  0.6121437199999999   0.3895333800000000  0.9319852600000000  0.1121437200000000   0.5000000000000000  0.1406161500000000  0.1043560000000000   0.8895333800000000  0.9319852600000000  0.3878562800000000   0.5000000000000000  0.8593838499999999  0.8956440000000000   0.5000000000000000  0.3593838500000000  0.6043560000000000   0.3895333800000000  0.0680147400000000  0.8878562800000001   0.6104666200000000  0.0680147400000000  0.8878562800000001   0.1104666200000000  0.9319852600000000  0.3878562800000000   0.8895333800000000  0.0680147400000000  0.6121437199999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8737585200000000  0.7452317800000000  0.9954571900000000   0.8737585200000000  0.7547682200000000  0.4954571900000000   0.6255292299999999  0.4114191700000000  0.7527528300000000   0.2522270300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8376838600000001  0.2395091000000000   0.8737585200000000  0.2547682200000000  0.0045428100000000   0.1255292300000000  0.4114191700000000  0.7472471700000001   0.6255292299999999  0.5885808299999999  0.2472471700000000   0.2500000000000000  0.6534422300000000  0.7500000000000000   0.8737585200000000  0.2452317800000000  0.5045428100000000   0.7522270300000000  0.5000000000000000  0.5000000000000000   0.1262414800000000  0.2452317800000000  0.5045428100000000   0.0000000000000000  0.3376838600000000  0.2604909000000000   0.3744707700000000  0.4114191700000000  0.7527528300000000   0.0000000000000000  0.1623161400000000  0.7604909000000000   0.0000000000000000  0.6623161399999999  0.7395091000000000   0.2500000000000000  0.3465577700000000  0.2500000000000000   0.1262414800000000  0.7452317800000000  0.9954571900000000   0.8744707700000001  0.4114191700000000  0.7472471700000001   0.7500000000000000  0.6534422300000000  0.7500000000000000   0.7477729700000000  0.5000000000000000  0.0000000000000000   0.2477729700000000  0.5000000000000000  0.5000000000000000   0.1262414800000000  0.2547682200000000  0.0045428100000000   0.1255292300000000  0.5885808299999999  0.2527528300000000   0.7500000000000000  0.3465577700000000  0.2500000000000000   0.3744707700000000  0.5885808299999999  0.2472471700000000   0.8744707700000001  0.5885808299999999  0.2527528300000000   0.1262414800000000  0.7547682200000000  0.4954571900000000   0.3737585200000000  0.2452317800000000  0.9954571900000000   0.3737585200000000  0.2547682200000000  0.4954571900000000   0.1255292300000000  0.9114191700000001  0.7527528300000000   0.7522270300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3376838600000000  0.2395091000000000   0.3737585200000000  0.7547682200000000  0.0045428100000000   0.6255292299999999  0.9114191700000001  0.7472471700000001   0.1255292300000000  0.0885808300000000  0.2472471700000000   0.7500000000000000  0.1534422300000000  0.7500000000000000   0.3737585200000000  0.7452317800000000  0.5045428100000000   0.2522270300000000  0.0000000000000000  0.5000000000000000   0.6262414800000000  0.7452317800000000  0.5045428100000000   0.5000000000000000  0.8376838600000001  0.2604909000000000   0.8744707700000001  0.9114191700000001  0.7527528300000000   0.5000000000000000  0.6623161399999999  0.7604909000000000   0.5000000000000000  0.1623161400000000  0.7395091000000000   0.7500000000000000  0.8465577700000000  0.2500000000000000   0.6262414800000000  0.2452317800000000  0.9954571900000000   0.3744707700000000  0.9114191700000001  0.7472471700000001   0.2500000000000000  0.1534422300000000  0.7500000000000000   0.2477729700000000  0.0000000000000000  0.0000000000000000   0.7477729700000000  0.0000000000000000  0.5000000000000000   0.6262414800000000  0.7547682200000000  0.0045428100000000   0.6255292299999999  0.0885808300000000  0.2527528300000000   0.2500000000000000  0.8465577700000000  0.2500000000000000   0.8744707700000001  0.0885808300000000  0.2472471700000000   0.3744707700000000  0.0885808300000000  0.2527528300000000   0.6262414800000000  0.2547682200000000  0.4954571900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     1     1     1 0.000 0.000 0.000