# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f2dc517-f228-4abb-bbbd-6c2862ae0459/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 Na3AlP8O23 / P4_132 (213) / materials id 14389](https://mdr.nims.go.jp/datasets/c165209b-d3d7-46d4-aa59-aa16db099bcd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  92</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 Al P   1.0    11.9350752100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9350752100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9350752100000008 O Na Al P  92  12   4  32Direct   0.6592701900000000  0.6592701900000000  0.6592701900000000   0.9092701900000000  0.5907298100000000  0.4092701900000000   0.5907298100000000  0.4092701900000000  0.9092701900000000   0.4092701900000000  0.9092701900000000  0.5907298100000000   0.1592701900000000  0.8407298100000000  0.3407298100000000   0.8407298100000000  0.3407298100000000  0.1592701900000000   0.3407298100000000  0.1592701900000000  0.8407298100000000   0.0907298100000000  0.0907298100000000  0.0907298100000000   0.4379526400000000  0.5134686100000000  0.6788893000000000   0.9379526400000000  0.9865313900000000  0.3211107000000000   0.5134686100000000  0.6788893000000000  0.4379526400000000   0.4865313900000000  0.1788893000000000  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0.8634126900000000   0.4311156000000000  0.6365873100000000  0.3552812700000000   0.9311156000000000  0.8634126900000000  0.6447187300000000   0.8552812700000000  0.0688844000000000  0.3634126900000000   0.0688844000000000  0.3634126900000000  0.8552812700000000   0.3552812700000000  0.4311156000000000  0.6365873100000000   0.1447187300000000  0.5688844000000000  0.1365873100000000   0.5688844000000000  0.1365873100000000  0.1447187300000000   0.3947187300000000  0.1134126900000000  0.3188844000000000   0.1052812700000000  0.8865873100000000  0.8188844000000000   0.6811156000000000  0.8947187300000000  0.3865873100000000   0.3188844000000000  0.3947187300000000  0.1134126900000000   0.8865873100000000  0.8188844000000000  0.1052812700000000   0.3865873100000000  0.6811156000000000  0.8947187300000000   0.1365873100000000  0.1447187300000000  0.5688844000000000   0.8634126900000000  0.6447187300000000  0.9311156000000000   0.3634126900000000  0.8552812700000000  0.0688844000000000   0.8947187300000000  0.3865873100000000  0.6811156000000000   0.6052812700000000  0.6134126900000000  0.1811156000000000   0.8188844000000000  0.1052812700000000  0.8865873100000000   0.1811156000000000  0.6052812700000000  0.6134126900000000   0.1134126900000000  0.3188844000000000  0.3947187300000000   0.6134126900000000  0.1811156000000000  0.6052812700000000   0.0192260400000000  0.0192260400000000  0.0192260400000000   0.2692260400000000  0.2307739600000000  0.7692260399999999   0.7692260399999999  0.2692260400000000  0.2307739600000000   0.2307739600000000  0.7692260399999999  0.2692260400000000   0.4807739600000000  0.9807739599999999  0.5192260400000002   0.5192260400000002  0.4807739600000000  0.9807739599999999   0.9807739599999999  0.5192260400000002  0.4807739600000000   0.7307739600000001  0.7307739600000001  0.7307739600000001vasp-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