# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c9d02ec-90a1-47fa-8351-f2b1d5368aea/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 Na2TiSiO5 / Pmc2_1 (26) / materials id 555976](https://mdr.nims.go.jp/datasets/df75f08a-fc52-4d3c-99c1-9744510b0985)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  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 Ti Si O   1.0     9.1695927600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8047321299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8594211099999995 Na Ti Si O   8   4   4  20Direct   0.2512541100000000  0.0048625400000000  0.5028130399999999   0.5000000000000000  0.0051697100000000  0.7515963700000000   0.5000000000000000  0.9948302900000000  0.2515963700000000   0.0000000000000000  0.4052593200000000  0.0063286500000000   0.2512541100000000  0.9951374600000000  0.0028130400000000   0.7487458900000000  0.9951374600000000  0.0028130400000000   0.0000000000000000  0.5947406800000000  0.5063286499999999   0.7487458900000000  0.0048625400000000  0.5028130399999999   0.5000000000000000  0.5340246300000000  0.9990088800000000   0.0000000000000000  0.9743774600000000  0.7853319100000000   0.0000000000000000  0.0256225400000000  0.2853319100000000   0.5000000000000000  0.4659753700000000  0.4990088800000000   0.7499415800000000  0.5055111500000000  0.7494845100000000   0.2500584200000000  0.4944888500000000  0.2494845100000000   0.2500584200000000  0.5055111500000000  0.7494845100000000   0.7499415800000000  0.4944888500000000  0.2494845100000000   0.6472077100000000  0.6407265500000000  0.1338077500000000   0.1472265700000000  0.2484766300000000  0.1833916400000000   0.1486410100000000  0.7402207800000000  0.3157920000000000   0.5000000000000000  0.8241466700000000  0.4981896600000000   0.3540805500000000  0.6494033900000000  0.8645562800000000   0.3540805500000000  0.3505966100000000  0.3645562800000000   0.3527922900000000  0.6407265500000000  0.1338077500000000   0.8527734300000001  0.2484766300000000  0.1833916400000000   0.6459194500000001  0.6494033900000000  0.8645562800000000   0.6459194500000001  0.3505966100000000  0.3645562800000000   0.0000000000000000  0.8503470600000000  0.9482540699999999   0.8513589900000000  0.2597792200000000  0.8157920000000000   0.6472077100000000  0.3592734500000000  0.6338077500000000   0.1486410100000000  0.2597792200000000  0.8157920000000000   0.1472265700000000  0.7515233700000000  0.6833916400000000   0.8513589900000000  0.7402207800000000  0.3157920000000000   0.0000000000000000  0.1496529400000000  0.4482540700000000   0.8527734300000001  0.7515233700000000  0.6833916400000000   0.5000000000000000  0.1758533300000000  0.9981896600000000   0.3527922900000000  0.3592734500000000  0.6338077500000000vasp-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