# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa3584d6-bd00-48ed-9e9d-fa1f205c796d/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 Na2TiSi4O11 / I4/m (87) / materials id 556283](https://mdr.nims.go.jp/datasets/b4957d0f-e722-4077-95ac-dfeeb1bc66c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  88</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    10.7897138100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7897138100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8250589200000000 Na Ti Si O   8   4  16  44Direct   0.8698178599999999  0.8173817900000000  0.5000000000000000   0.3173817900000000  0.6301821400000001  0.0000000000000000   0.1301821400000000  0.1826182100000000  0.5000000000000000   0.6826182100000000  0.3698178600000000  0.0000000000000000   0.3698178600000000  0.3173817900000000  0.0000000000000000   0.8173817900000000  0.1301821400000000  0.5000000000000000   0.6301821400000001  0.6826182100000000  0.0000000000000000   0.1826182100000000  0.8698178599999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2562070500000000   0.5000000000000000  0.5000000000000000  0.7437929500000000   0.0000000000000000  0.0000000000000000  0.7562070500000000   0.0000000000000000  0.0000000000000000  0.2437929500000000   0.1915204800000000  0.4889904600000000  0.3077157800000000   0.8084795200000000  0.5110095400000000  0.6922842200000000   0.0110095400000000  0.6915204800000000  0.1922842200000000   0.1915204800000000  0.4889904600000000  0.6922842200000000   0.9889904600000000  0.3084795200000000  0.1922842200000000   0.0110095400000000  0.6915204800000000  0.8077157800000000   0.8084795200000000  0.5110095400000000  0.3077157800000000   0.9889904600000000  0.3084795200000000  0.8077157800000000   0.6915204800000000  0.9889904600000000  0.8077157800000000   0.3084795200000000  0.0110095400000000  0.1922842200000000   0.5110095400000000  0.1915204800000000  0.6922842200000000   0.6915204800000000  0.9889904600000000  0.1922842200000000   0.4889904600000000  0.8084795200000000  0.6922842200000000   0.5110095400000000  0.1915204800000000  0.3077157800000000   0.3084795200000000  0.0110095400000000  0.8077157800000000   0.4889904600000000  0.8084795200000000  0.3077157800000000   0.3231439800000000  0.4503635000000000  0.2312102800000000   0.0981433800000000  0.3684023300000000  0.3132526300000000   0.6768560200000000  0.5496365000000000  0.7687897200000000   0.8684023300000000  0.4018566200000000  0.1867473700000000   0.9503635000000000  0.1768560200000000  0.2687897200000000   0.8036155400000000  0.4536125400000000  0.5000000000000000   0.0496365000000000  0.8231439800000000  0.7312102800000000   0.0496365000000000  0.8231439800000000  0.2687897200000000   0.8684023300000000  0.4018566200000000  0.8132526300000000   0.1315976700000000  0.5981433800000000  0.1867473700000000   0.1963844600000000  0.5463874600000000  0.5000000000000000   0.0463874600000000  0.3036155400000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0981433800000000  0.3684023300000000  0.6867473700000000   0.9018566200000000  0.6315976700000000  0.3132526300000000   0.6768560200000000  0.5496365000000000  0.2312102800000000   0.3231439800000000  0.4503635000000000  0.7687897200000000   0.9536125400000000  0.6963844600000000  0.0000000000000000   0.9503635000000000  0.1768560200000000  0.7312102800000000   0.9018566200000000  0.6315976700000000  0.6867473700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1315976700000000  0.5981433800000000  0.8132526300000000   0.8231439800000000  0.9503635000000000  0.7312102800000000   0.5981433800000000  0.8684023300000000  0.8132526300000000   0.1768560200000000  0.0496365000000000  0.2687897200000000   0.3684023300000000  0.9018566200000000  0.6867473700000000   0.4503635000000000  0.6768560200000000  0.7687897200000000   0.3036155400000000  0.9536125400000000  0.0000000000000000   0.5496365000000000  0.3231439800000000  0.2312102800000000   0.5496365000000000  0.3231439800000000  0.7687897200000000   0.3684023300000000  0.9018566200000000  0.3132526300000000   0.6315976700000000  0.0981433800000000  0.6867473700000000   0.6963844600000000  0.0463874600000000  0.0000000000000000   0.5463874600000000  0.8036155400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5981433800000000  0.8684023300000000  0.1867473700000000   0.4018566200000000  0.1315976700000000  0.8132526300000000   0.1768560200000000  0.0496365000000000  0.7312102800000000   0.8231439800000000  0.9503635000000000  0.2687897200000000   0.4536125400000000  0.1963844600000000  0.5000000000000000   0.4503635000000000  0.6768560200000000  0.2312102800000000   0.4018566200000000  0.1315976700000000  0.1867473700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6315976700000000  0.0981433800000000  0.3132526300000000vasp-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