# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63812f91-de30-4e59-95b8-05d7d19d2b29/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 SrBiIO2 / Cmcm (63) / materials id 552547](https://mdr.nims.go.jp/datasets/6c9eef50-36c2-4cd9-b7cc-cdb2b4db4cef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 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>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 = 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 I   1.0     5.8635930700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3950439200000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7477124699999997 Bi O Sr I   4   8   4   4Direct   0.0000000000000000  0.4242673600000000  0.7500000000000000   0.5000000000000000  0.0757326400000000  0.2500000000000000   0.5000000000000000  0.9242673600000000  0.7500000000000000   0.0000000000000000  0.5757326400000000  0.2500000000000000   0.7670989600000000  0.5000000000000000  0.0000000000000000   0.7670989600000000  0.5000000000000000  0.5000000000000000   0.7329010400000000  0.0000000000000000  0.5000000000000000   0.7329010400000000  0.0000000000000000  0.0000000000000000   0.2670989600000000  0.0000000000000000  0.0000000000000000   0.2670989600000000  0.0000000000000000  0.5000000000000000   0.2329010400000000  0.5000000000000000  0.5000000000000000   0.2329010400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0940595600000000  0.7500000000000000   0.5000000000000000  0.4059404400000000  0.2500000000000000   0.5000000000000000  0.5940595600000000  0.7500000000000000   0.0000000000000000  0.9059404400000000  0.2500000000000000   0.5000000000000000  0.2551855200000000  0.7500000000000000   0.0000000000000000  0.2448144800000000  0.2500000000000000   0.0000000000000000  0.7551855199999999  0.7500000000000000   0.5000000000000000  0.7448144800000001  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     1     3 0.000 0.000 0.000