# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0795a384-5912-496d-bfc0-b899cd3899b9/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 Na4Sr(SiO3)3 / R32 (155) / materials id 559773](https://mdr.nims.go.jp/datasets/6b7804db-6eb8-4bf0-837b-f47f04424dc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  54</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 Sr Si O   1.0    10.7910926000000007    0.0000000000000000    0.0000000000000000    -5.3955462900000004    9.3453603199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6003832999999998 Na Sr Si O  12   3   9  27Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1471008300000000  0.6666666700000000   0.4804341700000000  0.0000000000000000  0.0000000000000000   0.1862325000000000  0.8528991700000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4804341700000000  0.0000000000000000   0.1471008300000000  0.3333333300000000  0.3333333300000000   0.8528991700000000  0.1862325000000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.8137675000000000  0.3333333300000000   0.8137675000000000  0.6666666700000000  0.6666666700000000   0.5195658300000000  0.5195658300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.4665472600000000  0.4665472600000000  0.5000000000000000   0.3333333300000000  0.2001194000000000  0.1666666700000000   0.2001194000000000  0.3333333300000000  0.8333333300000000   0.1332139300000000  0.7998806000000001  0.8333333300000000   0.0000000000000000  0.5334527400000000  0.5000000000000000   0.8667860700000000  0.6666666700000000  0.1666666700000000   0.7998806000000001  0.1332139300000000  0.1666666700000000   0.6666666700000000  0.8667860700000000  0.8333333300000000   0.5334527400000000  0.0000000000000000  0.5000000000000000   0.2601478600000000  0.2601478600000000  0.0000000000000000   0.1949228200000000  0.4661464700000000  0.9341002400000000   0.3954430100000000  0.8671868600000000  0.3992331000000000   0.4717438500000000  0.6045569900000001  0.3992331000000000   0.2712236500000000  0.8050771800000001  0.9341002400000000   0.1328131400000000  0.5282561500000000  0.3992331000000000   0.4065188100000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.4065188100000000  0.6666666700000000   0.5338535300000000  0.7287763500000000  0.9341002400000000   0.9268145200000000  0.5934811900000000  0.3333333300000000   0.8615894800000000  0.7994798000000000  0.2674335700000000   0.0621096800000000  0.2005202000000000  0.7325664300000000   0.1384105200000000  0.9378903199999999  0.7325664300000000   0.9378903199999999  0.1384105200000000  0.2674335700000000   0.7994798000000000  0.8615894800000000  0.7325664300000000   0.0731854800000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.7398521400000000  0.0000000000000000   0.2005202000000000  0.0621096800000000  0.2674335700000000   0.5934811900000000  0.9268145200000000  0.6666666700000000   0.5282561500000000  0.1328131400000000  0.6007669000000000   0.7287763500000000  0.5338535300000000  0.0658997600000000   0.8050771800000001  0.2712236500000000  0.0658997600000000   0.6045569900000001  0.4717438500000000  0.6007669000000000   0.4661464700000000  0.1949228200000000  0.0658997600000000   0.7398521400000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.0731854800000000  0.3333333300000000   0.8671868600000000  0.3954430100000000  0.6007669000000000vasp-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     3 0.000 0.000 0.000