# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/360c57ee-1afb-43d1-808d-d9a1232afac3/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 CsPbI3 / Pnma (62) / materials id 540839](https://mdr.nims.go.jp/datasets/89f94646-124f-410f-a5c3-b51ee3e8fa3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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 = 309.185500     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 = 309.185500     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 Pb I   1.0    10.3885529900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7529798999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5974819300000007 Cs Pb I   4   4  12Direct   0.5807752400000000  0.7500000000000000  0.3276955600000000   0.4192247600000000  0.2500000000000000  0.6723044400000000   0.0807752400000000  0.7500000000000000  0.1723044400000000   0.9192247600000000  0.2500000000000000  0.8276955600000000   0.6613922800000001  0.2500000000000000  0.0604679500000000   0.3386077200000000  0.7500000000000000  0.9395320500000000   0.1613922800000000  0.2500000000000000  0.4395320500000000   0.8386077199999999  0.7500000000000000  0.5604679500000000   0.8404168700000000  0.7500000000000000  0.9982770399999999   0.1595831300000000  0.2500000000000000  0.0017229600000000   0.3404168700000000  0.7500000000000000  0.5017229600000002   0.6595831300000000  0.2500000000000000  0.4982770400000000   0.5322834300000000  0.2500000000000000  0.8871135800000000   0.4677165700000000  0.7500000000000000  0.1128864200000000   0.0322834300000000  0.2500000000000000  0.6128864199999999   0.9677165700000000  0.7500000000000000  0.3871135800000000   0.7988257400000001  0.2500000000000000  0.2153192500000000   0.2011742600000000  0.7500000000000000  0.7846807500000000   0.2988257400000000  0.2500000000000000  0.2846807500000000   0.7011742599999999  0.7500000000000000  0.7153192500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     4     1 0.000 0.000 0.000