# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/634fc441-6f4b-4f1a-b464-8ab06cebcbc9/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 Na3ScSi2O7 / Pnma (62) / materials id 557463](https://mdr.nims.go.jp/datasets/af2a5c61-26c1-4a44-90e2-8d8d1eca9b03)

## 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>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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>  56</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 Sc Si O   1.0     9.3625313999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0905858300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3571331300000002 Na Sc Si O  12   4   8  28Direct   0.3459231200000000  0.4068336600000000  0.0201610800000000   0.6540768800000001  0.9068336600000000  0.9798389199999999   0.1540768800000000  0.5931663400000000  0.5201610800000001   0.9804909800000000  0.7500000000000000  0.9839024100000000   0.8459231200000000  0.0931663400000000  0.4798389200000000   0.5195090200000000  0.2500000000000000  0.4839024100000000   0.3459231200000000  0.0931663400000000  0.0201610800000000   0.1540768800000000  0.9068336600000000  0.5201610800000001   0.8459231200000000  0.4068336600000000  0.4798389200000000   0.4804909800000000  0.7500000000000000  0.5160975900000000   0.6540768800000001  0.5931663400000000  0.9798389199999999   0.0195090200000000  0.2500000000000000  0.0160975900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1759515200000000  0.1313495500000000  0.5130679700000000   0.3240484800000000  0.6313495499999999  0.0130679700000000   0.1759515200000000  0.3686504500000000  0.5130679700000000   0.8240484800000000  0.8686504500000000  0.4869320300000000   0.8240484800000000  0.6313495499999999  0.4869320300000000   0.6759515199999999  0.1313495500000000  0.9869320300000000   0.3240484800000000  0.8686504500000000  0.0130679700000000   0.6759515199999999  0.3686504500000000  0.9869320300000000   0.3474112200000000  0.1199218300000000  0.4718228900000000   0.0898970400000000  0.4415751300000000  0.3189083300000000   0.9101029600000000  0.5584248700000001  0.6810916700000000   0.8707964200000000  0.6070938200000000  0.1996890500000000   0.0898970400000000  0.0584248700000000  0.3189083300000000   0.3474112200000000  0.3800781700000000  0.4718228900000000   0.3707964200000000  0.6070938200000000  0.3003109500000000   0.5898970400000000  0.4415751300000000  0.1810916700000000   0.1525887800000000  0.6199218300000000  0.9718228900000000   0.6525887800000000  0.6199218300000000  0.5281771100000000   0.8474112200000000  0.3800781700000000  0.0281771100000000   0.8474112200000000  0.1199218300000000  0.0281771100000000   0.5898970400000000  0.0584248700000000  0.1810916700000000   0.1292035800000000  0.3929061800000000  0.8003109500000000   0.1292035800000000  0.1070938200000000  0.8003109500000000   0.3707964200000000  0.8929061800000000  0.3003109500000000   0.8764880600000000  0.7500000000000000  0.5604072300000000   0.6525887800000000  0.8800781700000000  0.5281771100000000   0.1235119400000000  0.2500000000000000  0.4395927700000000   0.1525887800000000  0.8800781700000000  0.9718228900000000   0.8707964200000000  0.8929061800000000  0.1996890500000000   0.9101029600000000  0.9415751300000000  0.6810916700000000   0.6292035800000000  0.1070938200000000  0.6996890499999999   0.6292035800000000  0.3929061800000000  0.6996890499999999   0.4101029600000000  0.9415751300000000  0.8189083300000000   0.3764880600000000  0.7500000000000000  0.9395927700000000   0.6235119400000000  0.2500000000000000  0.0604072300000000   0.4101029600000000  0.5584248700000001  0.8189083300000000vasp-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     4 0.000 0.000 0.000