# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8b56d7c-64f7-4291-b29e-d0186726b9cf/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 Na2Si2S5 / Cmcm (63) / materials id 18104](https://mdr.nims.go.jp/datasets/55026fc0-c04b-4f85-a0da-cd828042ee37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Si S   1.0    12.6545446399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5963739300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3469826699999992 Na Si S  16  16  40Direct   0.6651123800000001  0.2470133300000000  0.2500000000000000   0.8495630600000000  0.0000000000000000  0.5000000000000000   0.8495630600000000  0.0000000000000000  0.0000000000000000   0.1504369400000000  0.0000000000000000  0.5000000000000000   0.3348876200000000  0.2470133300000000  0.2500000000000000   0.6651123800000001  0.7529866700000000  0.7500000000000000   0.3348876200000000  0.7529866700000000  0.7500000000000000   0.1504369400000000  0.0000000000000000  0.0000000000000000   0.1651123800000000  0.7470133299999999  0.2500000000000000   0.3495630600000000  0.5000000000000000  0.5000000000000000   0.3495630600000000  0.5000000000000000  0.0000000000000000   0.6504369400000001  0.5000000000000000  0.5000000000000000   0.8348876199999999  0.7470133299999999  0.2500000000000000   0.1651123800000000  0.2529866700000000  0.7500000000000000   0.8348876199999999  0.2529866700000000  0.7500000000000000   0.6504369400000001  0.5000000000000000  0.0000000000000000   0.6355358600000001  0.0501860700000000  0.7500000000000000   0.3644641400000000  0.0501860700000000  0.7500000000000000   0.6355358600000001  0.9498139300000000  0.2500000000000000   0.5000000000000000  0.7540155700000000  0.4166186500000000   0.5000000000000000  0.2459844300000000  0.9166186500000000   0.5000000000000000  0.2459844300000000  0.5833813500000000   0.3644641400000000  0.9498139300000000  0.2500000000000000   0.5000000000000000  0.7540155700000000  0.0833813500000000   0.1355358600000000  0.5501860700000001  0.7500000000000000   0.8644641399999999  0.5501860700000001  0.7500000000000000   0.1355358600000000  0.4498139300000000  0.2500000000000000   0.0000000000000000  0.2540155700000000  0.4166186500000000   0.0000000000000000  0.7459844300000000  0.9166186500000000   0.0000000000000000  0.7459844300000000  0.5833813500000000   0.8644641399999999  0.4498139300000000  0.2500000000000000   0.0000000000000000  0.2540155700000000  0.0833813500000000   0.6407821300000001  0.8506217800000000  0.4199005100000000   0.6407821300000001  0.1493782200000000  0.5800994900000001   0.3592178700000000  0.8506217800000000  0.0800994900000000   0.5000000000000000  0.3464267200000000  0.7500000000000000   0.5000000000000000  0.6592181600000000  0.9204328800000000   0.5000000000000000  0.3407818400000000  0.4204328800000000   0.5000000000000000  0.3407818400000000  0.0795671200000000   0.5000000000000000  0.6592181600000000  0.5795671200000000   0.7694325500000000  0.0420825700000000  0.2500000000000000   0.2305674500000000  0.9579174300000000  0.7500000000000000   0.7694325500000000  0.9579174300000000  0.7500000000000000   0.2305674500000000  0.0420825700000000  0.2500000000000000   0.3592178700000000  0.1493782200000000  0.9199005099999999   0.3592178700000000  0.8506217800000000  0.4199005100000000   0.6407821300000001  0.1493782200000000  0.9199005099999999   0.3592178700000000  0.1493782200000000  0.5800994900000001   0.6407821300000001  0.8506217800000000  0.0800994900000000   0.5000000000000000  0.9491538400000000  0.7500000000000000   0.5000000000000000  0.0508461600000000  0.2500000000000000   0.5000000000000000  0.6535732800000000  0.2500000000000000   0.1407821300000000  0.3506217800000000  0.4199005100000000   0.1407821300000000  0.6493782200000000  0.5800994900000001   0.8592178699999999  0.3506217800000000  0.0800994900000000   0.0000000000000000  0.8464267200000000  0.7500000000000000   0.0000000000000000  0.1592181600000000  0.9204328800000000   0.0000000000000000  0.8407818400000000  0.4204328800000000   0.0000000000000000  0.8407818400000000  0.0795671200000000   0.0000000000000000  0.1592181600000000  0.5795671200000000   0.2694325500000000  0.5420825700000000  0.2500000000000000   0.7305674500000000  0.4579174300000000  0.7500000000000000   0.2694325500000000  0.4579174300000000  0.7500000000000000   0.7305674500000000  0.5420825700000000  0.2500000000000000   0.8592178699999999  0.6493782200000000  0.9199005099999999   0.8592178699999999  0.3506217800000000  0.4199005100000000   0.1407821300000000  0.6493782200000000  0.9199005099999999   0.8592178699999999  0.6493782200000000  0.5800994900000001   0.1407821300000000  0.3506217800000000  0.0800994900000000   0.0000000000000000  0.4491538400000000  0.7500000000000000   0.0000000000000000  0.5508461600000000  0.2500000000000000   0.0000000000000000  0.1535732800000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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