# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60789085-8ac8-4f10-9578-3ff8eb48778d/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 Na8Al6Si6SO28 / P23 (195) / materials id 41734](https://mdr.nims.go.jp/datasets/c4166c1f-1a54-474e-8dfb-ac2cb36657de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   1</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Al Na O S Si   1.0     9.1700011600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1700011600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1700011600000000 Al Na O S Si   6   8  28   1   6Direct   0.2510349600000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7489650400000001   0.5000000000000000  0.0000000000000000  0.2510349600000000   0.7489650400000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2510349600000000  0.5000000000000000   0.0000000000000000  0.7489650400000001  0.5000000000000000   0.2305137500000000  0.7694862500000000  0.7694862500000000   0.2305137500000000  0.2305137500000000  0.2305137500000000   0.2012923800000000  0.2012923800000000  0.7987076200000001   0.2012923800000000  0.7987076200000001  0.2012923800000000   0.7987076200000001  0.2012923800000000  0.2012923800000000   0.7987076200000001  0.7987076200000001  0.7987076200000001   0.7694862500000000  0.2305137500000000  0.7694862500000000   0.7694862500000000  0.7694862500000000  0.2305137500000000   0.0362971500000000  0.3540076500000000  0.6558967400000000   0.0362971500000000  0.6459923500000000  0.3441032600000000   0.0932596000000000  0.0932596000000000  0.0932596000000000   0.0932596000000000  0.9067404000000000  0.9067404000000000   0.1528606500000000  0.1444939300000000  0.4629465500000000   0.1444939300000000  0.4629465500000000  0.1528606500000000   0.1444939300000000  0.5370534499999999  0.8471393500000000   0.1528606500000000  0.8555060700000000  0.5370534499999999   0.3540076500000000  0.3441032600000000  0.9637028500000000   0.3441032600000000  0.9637028500000000  0.3540076500000000   0.3441032600000000  0.0362971500000000  0.6459923500000000   0.3540076500000000  0.6558967400000000  0.0362971500000000   0.4629465500000000  0.1528606500000000  0.1444939300000000   0.4629465500000000  0.8471393500000000  0.8555060700000000   0.5370534499999999  0.1528606500000000  0.8555060700000000   0.5370534499999999  0.8471393500000000  0.1444939300000000   0.6558967400000000  0.0362971500000000  0.3540076500000000   0.6459923500000000  0.3441032600000000  0.0362971500000000   0.6459923500000000  0.6558967400000000  0.9637028500000000   0.6558967400000000  0.9637028500000000  0.6459923500000000   0.8471393500000000  0.1444939300000000  0.5370534499999999   0.8555060700000000  0.5370534499999999  0.1528606500000000   0.8555060700000000  0.4629465500000000  0.8471393500000000   0.8471393500000000  0.8555060700000000  0.4629465500000000   0.9067404000000000  0.0932596000000000  0.9067404000000000   0.9067404000000000  0.9067404000000000  0.0932596000000000   0.9637028500000000  0.3540076500000000  0.3441032600000000   0.9637028500000000  0.6459923500000000  0.6558967400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2490135400000000   0.0000000000000000  0.5000000000000000  0.7509864600000000   0.2490135400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7509864600000000  0.0000000000000000   0.5000000000000000  0.2490135400000000  0.0000000000000000   0.7509864600000000  0.0000000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000