# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98aeb6c7-2feb-46f3-8357-4d4d6c5848d1/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 CsPbBr3 / Pnma (62) / materials id 567681](https://mdr.nims.go.jp/datasets/a92f8611-7624-4716-88dd-0c38e0952137)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Br   1.0     9.6582923600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.5402643400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.6174487999999982 Cs Pb Br   4   4  12Direct   0.9141093500000000  0.7500000000000000  0.8277917200000000   0.4141093500000000  0.7500000000000000  0.6722082800000000   0.5858906500000001  0.2500000000000000  0.3277917200000000   0.0858906500000000  0.2500000000000000  0.1722082800000000   0.8359436000000000  0.2500000000000000  0.5615590200000000   0.1640564000000000  0.7500000000000000  0.4384409800000000   0.6640564000000000  0.7500000000000000  0.0615590200000000   0.3359436000000000  0.2500000000000000  0.9384409800000000   0.5299348200000000  0.7500000000000000  0.8873982800000000   0.1977668200000000  0.2500000000000000  0.7864161700000000   0.6608954000000000  0.7500000000000000  0.4986916100000000   0.1608954000000000  0.7500000000000000  0.0013083900000000   0.8391046000000000  0.2500000000000000  0.9986916100000000   0.9700651800000000  0.2500000000000000  0.3873982800000000   0.3022331800000000  0.7500000000000000  0.2864161700000000   0.6977668200000000  0.2500000000000000  0.7135838299999999   0.0299348200000000  0.7500000000000000  0.6126017200000000   0.4700651800000000  0.2500000000000000  0.1126017200000000   0.3391046000000000  0.2500000000000000  0.5013083899999999   0.8022331800000000  0.7500000000000000  0.2135838300000000vasp-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