# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44522ceb-c29c-43f3-b84d-14f613712260/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 Na2Si2O5 / Pca2_1 (29) / materials id 554856](https://mdr.nims.go.jp/datasets/ae711276-4159-4cd7-997b-2b40be0370a1)

## 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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Si O   1.0     9.4538443399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5793107199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3838574700000006 Na Si O   8   8  20Direct   0.0107272600000000  0.0625027400000000  0.4779376400000000   0.7546419000000000  0.0860244800000000  0.7525350900000000   0.2546419000000000  0.9139755200000000  0.7525350900000000   0.2453581000000000  0.9139755200000000  0.2525350900000000   0.5107272600000000  0.9374972600000000  0.4779376400000000   0.4892727400000000  0.0625027400000000  0.9779376400000001   0.9892727400000000  0.9374972600000000  0.9779376400000001   0.7453581000000000  0.0860244800000000  0.2525350900000000   0.9537139100000001  0.5487527800000001  0.2492783100000000   0.1930325500000000  0.3702468000000000  0.0567191500000000   0.3069674500000000  0.3702468000000000  0.5567191499999999   0.8069674500000000  0.6297532000000000  0.5567191499999999   0.4537139100000000  0.4512472200000000  0.2492783100000000   0.5462860899999999  0.5487527800000001  0.7492783100000000   0.6930325500000001  0.6297532000000000  0.0567191500000000   0.0462860900000000  0.4512472200000000  0.7492783100000000   0.7336828200000001  0.8932002300000000  0.0009023400000000   0.9996378299999999  0.1780742000000000  0.7463863600000000   0.9176500600000000  0.6432247600000001  0.7112333399999999   0.0003621700000000  0.8219258000000000  0.2463863600000000   0.4176500600000000  0.3567752400000000  0.7112333399999999   0.8859774100000000  0.4556517800000000  0.4220090500000000   0.2336828200000000  0.1067997700000000  0.0009023400000000   0.6704175200000000  0.4697361900000000  0.6182987500000000   0.0823499400000000  0.3567752400000000  0.2112333400000000   0.3295824800000000  0.5302638100000000  0.1182987500000000   0.8295824800000000  0.4697361900000000  0.1182987500000000   0.7663171799999999  0.8932002300000000  0.5009023400000000   0.2663171800000000  0.1067997700000000  0.5009023400000000   0.3859774100000000  0.5443482200000000  0.4220090500000000   0.5003621700000001  0.1780742000000000  0.2463863600000000   0.1704175200000000  0.5302638100000000  0.6182987500000000   0.4996378300000000  0.8219258000000000  0.7463863600000000   0.1140225900000000  0.5443482200000000  0.9220090500000000   0.5823499400000001  0.6432247600000001  0.2112333400000000   0.6140225900000000  0.4556517800000000  0.9220090500000000vasp-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     4     2 0.000 0.000 0.000