# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82a4d878-ac7b-41d0-8f09-f4b3c1d079fb/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 NaY(SiO3)2 / P2_1/c (14) / materials id 560039](https://mdr.nims.go.jp/datasets/cd3eef46-b6c0-4474-907f-0e78cf693255)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y Si O   1.0     5.4237181200000002    0.0000000000000000    0.0192800300000000     0.0000000000000000   13.7182161199999992    0.0000000000000000    -2.5753016299999998    0.0000000000000000    7.1420557400000000 Na Y Si O   4   4   8  24Direct   0.1334936000000000  0.7713507700000000  0.5518307099999999   0.8665064000000000  0.2713507700000000  0.9481692900000001   0.8665064000000000  0.2286492300000000  0.4481692900000000   0.1334936000000000  0.7286492300000000  0.0518307100000000   0.0190403000000000  0.0071893100000000  0.7523774800000000   0.9809597000000000  0.9928106900000000  0.2476225200000000   0.9809597000000000  0.5071893100000000  0.7476225200000000   0.0190403000000000  0.4928106900000000  0.2523774800000000   0.4300499200000000  0.3604392000000000  0.1419508100000000   0.5811760000000000  0.8637724700000000  0.9320519899999999   0.5811760000000000  0.6362275300000000  0.4320519900000000   0.4188240000000000  0.1362275300000000  0.0679480100000000   0.4188240000000000  0.3637724700000000  0.5679480100000001   0.4300499200000000  0.1395608000000000  0.6419508100000000   0.5699500800000000  0.6395607999999999  0.8580491900000000   0.5699500800000000  0.8604392000000000  0.3580491900000000   0.3168538100000000  0.2513565600000000  0.5809093300000000   0.3837112200000000  0.1202892200000000  0.8441933100000000   0.2638697900000000  0.8652200200000000  0.3321469800000000   0.3168538100000000  0.2486434400000000  0.0809093300000000   0.2834529200000000  0.6223587700000000  0.3016584100000000   0.7361302100000000  0.1347799800000000  0.6678530200000000   0.8025020100000000  0.5609930800000000  0.4188675400000000   0.2105765900000000  0.4342244000000000  0.0132405200000000   0.7165470800000000  0.3776412300000000  0.6983415900000001   0.2638697900000000  0.6347799800000000  0.8321469800000000   0.6162887800000000  0.8797107800000000  0.1558066900000000   0.7894234099999999  0.5657756000000000  0.9867594800000000   0.1974979900000000  0.0609930800000000  0.0811324600000000   0.6831461900000000  0.7513565600000001  0.9190906700000000   0.2834529200000000  0.8776412300000000  0.8016584099999999   0.2105765900000000  0.0657756000000000  0.5132405200000000   0.1974979900000000  0.4390069200000000  0.5811324600000001   0.6162887800000000  0.6202892200000000  0.6558066900000000   0.6831461900000000  0.7486434399999999  0.4190906700000000   0.7165470800000000  0.1223587700000000  0.1983415900000000   0.3837112200000000  0.3797107800000000  0.3441933100000000   0.7361302100000000  0.3652200200000000  0.1678530200000000   0.7894234099999999  0.9342244000000000  0.4867594800000000   0.8025020100000000  0.9390069200000000  0.9188675400000000vasp-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     4     1     3 0.000 0.000 0.000