# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bf3715c-7dd9-48fd-a0c6-8178b63065f4/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 Na4Al3Si3ClO12 / P-43n (218) / materials id 23145](https://mdr.nims.go.jp/datasets/c191b6f9-8353-48db-9ec5-ba9d31d89159)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  24</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 Al Si Cl O   1.0     8.8985210299999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8985210299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8985210299999995 Na Al Si Cl O   8   6   6   2  24Direct   0.3237614900000000  0.3237614900000000  0.6762385100000000   0.6762385100000000  0.3237614900000000  0.3237614900000000   0.6762385100000000  0.6762385100000000  0.6762385100000000   0.1762385100000000  0.1762385100000000  0.1762385100000000   0.1762385100000000  0.8237614900000000  0.8237614900000000   0.8237614900000000  0.8237614900000000  0.1762385100000000   0.3237614900000000  0.6762385100000000  0.3237614900000000   0.8237614900000000  0.1762385100000000  0.8237614900000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3610996400000000  0.0650359600000000  0.6489322600000000   0.8610996399999999  0.8510677400000000  0.4349640400000000   0.6489322600000000  0.3610996400000000  0.0650359600000000   0.4349640400000000  0.1389003600000000  0.1489322600000000   0.1389003600000000  0.8510677400000000  0.5650359600000000   0.0650359600000000  0.3510677400000000  0.6389003600000001   0.6389003600000001  0.9349640400000000  0.6489322600000000   0.1389003600000000  0.1489322600000000  0.4349640400000000   0.5650359600000000  0.8610996399999999  0.1489322600000000   0.6489322600000000  0.6389003600000001  0.9349640400000000   0.3610996400000000  0.9349640400000000  0.3510677400000000   0.1489322600000000  0.5650359600000000  0.8610996399999999   0.3510677400000000  0.6389003600000001  0.0650359600000000   0.1489322600000000  0.4349640400000000  0.1389003600000000   0.0650359600000000  0.6489322600000000  0.3610996400000000   0.5650359600000000  0.1389003600000000  0.8510677400000000   0.9349640400000000  0.6489322600000000  0.6389003600000001   0.8610996399999999  0.1489322600000000  0.5650359600000000   0.8510677400000000  0.4349640400000000  0.8610996399999999   0.9349640400000000  0.3510677400000000  0.3610996400000000   0.8510677400000000  0.5650359600000000  0.1389003600000000   0.3510677400000000  0.3610996400000000  0.9349640400000000   0.6389003600000001  0.0650359600000000  0.3510677400000000   0.4349640400000000  0.8610996399999999  0.8510677400000000vasp-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