# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bd9eb46-b667-4386-9c89-48d6d22a024c/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 CsBr3 / Pnma (62) / materials id 27641](https://mdr.nims.go.jp/datasets/18375d95-b407-4b60-b290-d34f5d225733)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  96</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 = 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 Br   1.0     9.8748943600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5377723300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5216219800000008 Cs Br   4  12Direct   0.1854876900000000  0.7500000000000000  0.4604489400000000   0.8145123100000000  0.2500000000000000  0.5395510600000000   0.3145123100000000  0.2500000000000000  0.9604489400000000   0.6854876900000000  0.7500000000000000  0.0395510600000000   0.8252769700000000  0.7500000000000000  0.3826690500000000   0.1747230300000000  0.2500000000000000  0.6173309499999999   0.6747230300000000  0.2500000000000000  0.8826690500000000   0.3252769700000000  0.7500000000000000  0.1173309500000000   0.6268328800000000  0.7500000000000000  0.5654520100000000   0.3731671200000000  0.2500000000000000  0.4345479900000000   0.8731671200000000  0.2500000000000000  0.0654520100000000   0.1268328800000000  0.7500000000000000  0.9345479900000000   0.4395695900000000  0.7500000000000000  0.7420630699999999   0.5604304099999999  0.2500000000000000  0.2579369300000000   0.0604304100000000  0.2500000000000000  0.2420630700000000   0.9395695900000000  0.7500000000000000  0.7579369300000001vasp-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     3     2 0.000 0.000 0.000