# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bfa5a06-bcb8-4fcf-ab07-fb850b008a22/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 CsI4 / P2_1/c (14) / materials id 571011](https://mdr.nims.go.jp/datasets/bebd3f38-0d7c-442c-8731-42ec19d2874c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  64</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 = 286.413400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs I   1.0    10.0711043700000005    0.0000000000000000   -0.1264416400000000     0.0000000000000000    8.8184972899999998    0.0000000000000000    -4.4235623100000003    0.0000000000000000   10.2350630599999999 Cs I   4  16Direct   0.7734107200000000  0.1246319700000000  0.6868674600000000   0.2265892800000000  0.6246319700000000  0.8131325400000000   0.7734107200000000  0.3753680300000000  0.1868674600000000   0.2265892800000000  0.8753680300000000  0.3131325400000000   0.1693755200000000  0.0199069400000000  0.9564281800000000   0.9521588300000000  0.6478667800000000  0.0086439300000000   0.6206095200000000  0.7939065900000000  0.1091088900000000   0.8306244800000000  0.5199069400000000  0.5435718199999999   0.5581513400000000  0.0968213400000000  0.3159351900000000   0.4418486600000000  0.9031786600000000  0.6840648100000000   0.8306244800000000  0.9800930600000000  0.0435718200000000   0.6206095200000000  0.7060934100000000  0.6091088900000000   0.4418486600000000  0.5968213400000000  0.1840648100000000   0.0478411700000000  0.1478667800000000  0.4913560700000000   0.1693755200000000  0.4800930600000000  0.4564281800000000   0.0478411700000000  0.3521332200000000  0.9913560700000000   0.9521588300000000  0.8521332200000000  0.5086439300000001   0.3793904800000000  0.2939065900000000  0.3908911100000000   0.3793904800000000  0.2060934100000000  0.8908911100000000   0.5581513400000000  0.4031786600000000  0.8159351900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2     2     2 0.000 0.000 0.000