# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffb269d9-5ff2-4007-bf58-e7781051b9e3/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 Na15S5Cl(O5F)4 / P31m (157) / materials id 554285](https://mdr.nims.go.jp/datasets/6402be79-88e1-4c41-9270-0a1128668fa5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  45</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  15</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   3</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</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/POSCAR-unitcell Na S Cl O F   1.0    12.1803770599999996    0.0000000000000000    0.0000000000000000    -6.0901885399999998   10.5485159599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9424826500000005 Na S Cl O F  45  15   3  60  12Direct   0.8526256999999999  0.5219334099999999  0.1429325900000000   0.6676246200000000  0.8476195700000000  0.3293193100000000   0.3306922800000000  0.4780665900000000  0.1429325900000000   0.8278497300000001  0.6662843300000000  0.7131512700000000   0.0000000000000000  0.8178084800000001  0.5235189600000000   0.8476195700000000  0.6676246200000000  0.3293193100000000   0.4839076600000000  0.4839076600000000  0.7155726400000000   0.6642012600000000  0.5105238000000001  0.9091954900000000   0.3357987400000000  0.8463225400000001  0.9091954900000000   0.3324229900000000  0.4838858300000000  0.5304275100000000   0.4894762000000000  0.1536774600000000  0.9091954900000000   0.8200050400000000  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0.7914747000000000   0.6604865500000000  0.0000000000000000  0.4319631000000000   0.0000000000000000  0.6604865500000000  0.4319631000000000   0.3158014400000000  0.3158014400000000  0.6405835400000000   0.6841985600000000  0.0000000000000000  0.6405835400000000   0.0000000000000000  0.3475215900000000  0.7914747000000000   0.0000000000000000  0.6841985600000000  0.6405835400000000   0.3242116600000000  0.3242116600000000  0.2319341600000000   0.6757883400000000  0.0000000000000000  0.2319341600000000   0.0000000000000000  0.6757883400000000  0.2319341600000000vasp-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     2     2     1 0.000 0.000 0.000