# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f159a679-4beb-4de9-961a-30259051e101/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 SrBiBrO2 / Cmcm (63) / materials id 552234](https://mdr.nims.go.jp/datasets/82b7ac85-c9d6-4aa8-afef-418b6cfc75df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</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 = 520.000000     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 = 520.000000     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 Bi O Sr Br   1.0     5.7673452000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6975317899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6601186999999999 Bi O Sr Br   4   8   4   4Direct   0.5000000000000000  0.0807368000000000  0.2500000000000000   0.0000000000000000  0.4192632000000000  0.7500000000000000   0.0000000000000000  0.5807367999999999  0.2500000000000000   0.5000000000000000  0.9192632000000001  0.7500000000000000   0.2347669300000000  0.5000000000000000  0.5000000000000000   0.2652330700000000  0.0000000000000000  0.0000000000000000   0.2652330700000000  0.0000000000000000  0.5000000000000000   0.2347669300000000  0.5000000000000000  0.0000000000000000   0.7347669299999999  0.0000000000000000  0.5000000000000000   0.7652330700000000  0.5000000000000000  0.0000000000000000   0.7652330700000000  0.5000000000000000  0.5000000000000000   0.7347669299999999  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1036770900000000  0.7500000000000000   0.5000000000000000  0.3963229100000000  0.2500000000000000   0.5000000000000000  0.6036770900000000  0.7500000000000000   0.0000000000000000  0.8963229100000000  0.2500000000000000   0.5000000000000000  0.2551745900000000  0.7500000000000000   0.0000000000000000  0.2448254100000000  0.2500000000000000   0.0000000000000000  0.7551745900000000  0.7500000000000000   0.5000000000000000  0.7448254100000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     3 0.000 0.000 0.000