# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ca0aebd-e47f-41e0-aed6-708c9d994655/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 Na2Zn(SiO3)2 / C2/c (15) / materials id 558580](https://mdr.nims.go.jp/datasets/eed145d0-e40f-4562-a4a9-fc40895398bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 Zn Si O   1.0     6.1594274899999997    0.0000000000000000   -0.0138686700000000     0.0000000000000000    9.5469443500000004    0.0000000000000000    -0.4706203300000000    0.0000000000000000    9.9470310499999997 Na Zn Si O   8   4   8  24Direct   0.5642253800000000  0.1749074400000000  0.1045122700000000   0.4357746200000000  0.1749074400000000  0.3954877300000000   0.4357746200000000  0.8250925600000000  0.8954877300000000   0.5642253800000000  0.8250925600000000  0.6045122700000001   0.0642253800000000  0.6749074400000000  0.1045122700000000   0.9357746200000000  0.6749074400000000  0.3954877300000000   0.9357746200000000  0.3250925600000000  0.8954877300000000   0.0642253800000000  0.3250925600000000  0.6045122700000001   0.5000000000000000  0.7701416300000000  0.2500000000000000   0.5000000000000000  0.2298583700000000  0.7500000000000000   0.0000000000000000  0.2701416300000000  0.2500000000000000   0.0000000000000000  0.7298583700000000  0.7500000000000000   0.1520392800000000  0.9857465800000000  0.1388760500000000   0.8479607200000000  0.0142534200000000  0.8611239500000000   0.1520392800000000  0.0142534200000000  0.6388760499999999   0.8479607200000000  0.9857465800000000  0.3611239500000000   0.6520392800000000  0.4857465800000000  0.1388760500000000   0.3479607200000000  0.5142534200000000  0.8611239500000000   0.6520392800000000  0.5142534200000000  0.6388760499999999   0.3479607200000000  0.4857465800000000  0.3611239500000000   0.5000000000000000  0.4072893000000000  0.2500000000000000   0.6504922500000000  0.8791930800000000  0.3908808700000000   0.7715224700000000  0.1388075400000000  0.3070920800000000   0.3495077500000000  0.1208069200000000  0.6091191300000001   0.6504922500000000  0.1208069200000000  0.8908808700000000   0.3495077500000000  0.8791930800000000  0.1091191300000000   0.2284775300000000  0.8611924600000000  0.6929079200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7715224700000000  0.8611924600000000  0.8070920800000000   0.2284775300000000  0.1388075400000000  0.1929079200000000   0.5000000000000000  0.5927107000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.9072893000000000  0.2500000000000000   0.1504922500000000  0.3791930800000000  0.3908808700000000   0.2715224700000000  0.6388075400000000  0.3070920800000000   0.8495077500000000  0.6208069199999999  0.6091191300000001   0.1504922500000000  0.6208069199999999  0.8908808700000000   0.8495077500000000  0.3791930800000000  0.1091191300000000   0.7284775299999999  0.3611924600000000  0.6929079200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2715224700000000  0.3611924600000000  0.8070920800000000   0.7284775299999999  0.6388075400000000  0.1929079200000000   0.0000000000000000  0.0927107000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000