# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23bf43fc-6e21-48fd-859c-8bbba7ff3407/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 Cs2Sb2OF10 / P2/c (13) / materials id 572332](https://mdr.nims.go.jp/datasets/b8201485-f8b3-478e-b7f0-acf0a558d3c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Cs Sb O F   1.0     7.4977321000000003    0.0000000000000000    0.0253521500000000     0.0000000000000000    5.2934311100000002    0.0000000000000000    -2.5430468400000001    0.0000000000000000   13.6182638499999999 Cs Sb O F   4   4   2  20Direct   0.7618404900000000  0.6009315900000001  0.5934019500000001   0.7618404900000000  0.3990684100000000  0.0934019500000000   0.2381595100000000  0.3990684100000000  0.4065980500000000   0.2381595100000000  0.6009315900000001  0.9065980500000000   0.7062144800000000  0.9838437300000000  0.3345444600000000   0.7062144800000000  0.0161562700000000  0.8345444600000000   0.2937855200000000  0.9838437300000000  0.1654555400000000   0.2937855200000000  0.0161562700000000  0.6654555400000000   0.5000000000000000  0.8612673600000000  0.7500000000000000   0.5000000000000000  0.1387326400000000  0.2500000000000000   0.1507520900000000  0.2771930900000000  0.1806035100000000   0.4224339600000000  0.3137089800000000  0.6384370300000000   0.2105936100000000  0.8383860800000000  0.2760174700000000   0.9140408300000000  0.1592413400000000  0.9176841500000000   0.5775660400000000  0.6862910200000000  0.3615629700000000   0.0859591700000000  0.8407586600000000  0.0823158500000000   0.7894063900000000  0.8383860800000000  0.2239825300000000   0.1507520900000000  0.7228069100000001  0.6806035100000001   0.7894063900000000  0.1616139200000000  0.7239825300000000   0.5775660400000000  0.3137089800000000  0.8615629700000000   0.9140408300000000  0.8407586600000000  0.4176841500000000   0.6410470699999999  0.8622459900000000  0.9493581600000000   0.8492479100000000  0.7228069100000001  0.8193964900000000   0.3589529300000000  0.1377540100000000  0.0506418400000000   0.2105936100000000  0.1616139200000000  0.7760174700000000   0.8492479100000000  0.2771930900000000  0.3193964900000000   0.0859591700000000  0.1592413400000000  0.5823158500000001   0.6410470699999999  0.1377540100000000  0.4493581600000000   0.4224339600000000  0.6862910200000000  0.1384370300000000   0.3589529300000000  0.8622459900000000  0.5506418399999999vasp-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     4     1 0.000 0.000 0.000