# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5742edc-93b5-4716-a262-f4d877f93fd9/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 CsI2Br / Pnma (62) / materials id 27662](https://mdr.nims.go.jp/datasets/9eba665a-c7c0-4fc7-ab40-f21edcff12ae)

## 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>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</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 I Br   1.0    10.6653549999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5731103600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6904293999999993 Cs I Br   4   8   4Direct   0.1665786800000000  0.2500000000000000  0.9526782100000000   0.8334213200000000  0.7500000000000000  0.0473217900000000   0.3334213200000000  0.7500000000000000  0.4526782100000000   0.6665786800000000  0.2500000000000000  0.5473217900000000   0.6298940399999999  0.2500000000000000  0.0526391100000000   0.3701059600000000  0.7500000000000000  0.9473608900000000   0.8701059600000001  0.7500000000000000  0.5526391100000000   0.1298940400000000  0.2500000000000000  0.4473608900000000   0.4235125400000000  0.2500000000000000  0.2366754700000000   0.5764874600000001  0.7500000000000000  0.7633245300000000   0.0764874600000000  0.7500000000000000  0.7366754700000000   0.9235125400000000  0.2500000000000000  0.2633245300000000   0.8356885100000000  0.2500000000000000  0.8684285200000000   0.1643114900000000  0.7500000000000000  0.1315714800000000   0.6643114900000000  0.7500000000000000  0.3684285200000000   0.3356885100000000  0.2500000000000000  0.6315714800000001vasp-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