# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c298d90-0886-40e5-827d-3735d70cbc6b/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 Na4Ga3Si3ClO12 / P-43n (218) / materials id 23656](https://mdr.nims.go.jp/datasets/ed9ae03a-bc2a-46ea-bed7-fafd508297fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Cl Ga   1.0     8.9665971700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9665971700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9665971700000000 O Na Si Cl Ga  24   8   6   2   6Direct   0.8492718400000000  0.4255595200000000  0.8658022500000000   0.6341977500000000  0.9255595200000000  0.6507281600000000   0.6341977500000000  0.0744404800000000  0.3492718400000000   0.9255595200000000  0.6507281600000000  0.6341977500000000   0.0744404800000000  0.6507281600000000  0.3658022500000000   0.6507281600000000  0.6341977500000000  0.9255595200000000   0.3492718400000000  0.3658022500000000  0.9255595200000000   0.8658022500000000  0.8492718400000000  0.4255595200000000   0.8658022500000000  0.1507281600000000  0.5744404800000000   0.1341977500000000  0.8492718400000000  0.5744404800000000   0.1507281600000000  0.5744404800000000  0.8658022500000000   0.5744404800000000  0.1341977500000000  0.8492718400000000   0.1341977500000000  0.1507281600000000  0.4255595200000000   0.3658022500000000  0.9255595200000000  0.3492718400000000   0.3658022500000000  0.0744404800000000  0.6507281600000000   0.0744404800000000  0.3492718400000000  0.6341977500000000   0.9255595200000000  0.3492718400000000  0.3658022500000000   0.6507281600000000  0.3658022500000000  0.0744404800000000   0.3492718400000000  0.6341977500000000  0.0744404800000000   0.5744404800000000  0.8658022500000000  0.1507281600000000   0.1507281600000000  0.4255595200000000  0.1341977500000000   0.8492718400000000  0.5744404800000000  0.1341977500000000   0.4255595200000000  0.8658022500000000  0.8492718400000000   0.4255595200000000  0.1341977500000000  0.1507281600000000   0.6722848299999999  0.3277151700000000  0.3277151700000000   0.3277151700000000  0.3277151700000000  0.6722848299999999   0.3277151700000000  0.6722848299999999  0.3277151700000000   0.1722848300000000  0.1722848300000000  0.1722848300000000   0.6722848299999999  0.6722848299999999  0.6722848299999999   0.8277151700000001  0.1722848300000000  0.8277151700000001   0.8277151700000001  0.8277151700000001  0.1722848300000000   0.1722848300000000  0.8277151700000001  0.8277151700000001   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000