# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/769dfff6-d8c3-446e-874b-495e7c4a8a20/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 Na2Ti2Si2O9 / Pbcn (60) / materials id 5996](https://mdr.nims.go.jp/datasets/9758c4d8-0b19-4254-afa7-99e76a2797c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Na Si Ti   1.0     8.6975821100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2373052400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5440951799999993 O Na Si Ti  36   8   8   8Direct   0.5000000000000000  0.4922465000000000  0.2500000000000000   0.0000000000000000  0.0077535000000000  0.7500000000000000   0.5000000000000000  0.5077535000000000  0.7500000000000000   0.0000000000000000  0.9922465000000000  0.2500000000000000   0.6818860800000000  0.0568448100000000  0.2766786600000000   0.3181139200000000  0.0568448100000000  0.2233213400000000   0.1818860800000000  0.4431551900000000  0.7233213400000000   0.8181139200000000  0.4431551900000000  0.7766786600000000   0.3181139200000000  0.9431551900000000  0.7233213400000000   0.6818860800000000  0.9431551900000000  0.7766786600000000   0.8181139200000000  0.5568448100000001  0.2766786600000000   0.1818860800000000  0.5568448100000001  0.2233213400000000   0.2348380700000000  0.0653228000000000  0.4323655200000000   0.7651619300000000  0.0653228000000000  0.0676344800000000   0.4905186100000000  0.7407486300000000  0.5724782300000000   0.7348380700000000  0.4346772000000000  0.5676344799999999   0.7651619300000000  0.9346772000000000  0.5676344799999999   0.2348380700000000  0.9346772000000000  0.9323655200000001   0.2651619300000000  0.5653228000000000  0.4323655200000000   0.7348380700000000  0.5653228000000000  0.0676344800000000   0.5094813899999999  0.2592513700000000  0.4275217700000000   0.4905186100000000  0.2592513700000000  0.0724782300000000   0.0094813900000000  0.2407486300000000  0.5724782300000000   0.9905186100000000  0.2407486300000000  0.9275217700000000   0.8337182000000000  0.7989112100000000  0.9146813900000000   0.1662818000000000  0.7989112100000000  0.5853186100000001   0.3337182000000000  0.7010887900000000  0.0853186100000000   0.6662817999999999  0.7010887900000000  0.4146813900000000   0.1662818000000000  0.2010887900000000  0.0853186100000000   0.8337182000000000  0.2010887900000000  0.4146813900000000   0.6662817999999999  0.2989112100000000  0.9146813900000000   0.3337182000000000  0.2989112100000000  0.5853186100000001   0.0094813900000000  0.7592513700000000  0.0724782300000000   0.9905186100000000  0.7592513700000000  0.4275217700000000   0.5094813899999999  0.7407486300000000  0.9275217700000000   0.2651619300000000  0.4346772000000000  0.9323655200000001   0.4375111800000000  0.8586250800000000  0.3460756100000000   0.5624888200000000  0.8586250800000000  0.1539243900000000   0.9375111800000000  0.6413749200000001  0.6539243900000000   0.0624888200000000  0.6413749200000001  0.8460756100000000   0.5624888200000000  0.1413749200000000  0.6539243900000000   0.4375111800000000  0.1413749200000000  0.8460756100000000   0.0624888200000000  0.3586250800000000  0.3460756100000000   0.9375111800000000  0.3586250800000000  0.1539243900000000   0.3427232700000000  0.3009486700000000  0.4737459000000000   0.6572767300000000  0.3009486700000000  0.0262541000000000   0.8427232700000000  0.1990513300000000  0.5262540999999998   0.1572767300000000  0.1990513300000000  0.9737459000000001   0.6572767300000000  0.6990513300000001  0.5262540999999998   0.3427232700000000  0.6990513300000001  0.9737459000000001   0.1572767300000000  0.8009486700000000  0.4737459000000000   0.8427232700000000  0.8009486700000000  0.0262541000000000   0.6518893200000000  0.3691961200000000  0.3305074800000000   0.3481106800000000  0.3691961200000000  0.1694925200000000   0.1518893200000000  0.1308038800000000  0.6694925199999999   0.8481106800000000  0.1308038800000000  0.8305074800000000   0.3481106800000000  0.6308038800000000  0.6694925199999999   0.6518893200000000  0.6308038800000000  0.8305074800000000   0.8481106800000000  0.8691961200000000  0.3305074800000000   0.1518893200000000  0.8691961200000000  0.1694925200000000vasp-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     1 0.000 0.000 0.000