# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d9d374c-4c7a-4ee2-96fc-76877042fe12/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 NaZn(PO3)3 / I-43d (220) / materials id 560174](https://mdr.nims.go.jp/datasets/8cf26299-46f1-4765-b940-d423fb10e18c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c> 144</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 Zn P O   1.0    14.5836330099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5836330099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5836330099999998 Na Zn P O  16  16  48 144Direct   0.6397594300000000  0.1397594300000000  0.3602405700000000   0.6102405700000000  0.3897594300000000  0.8897594300000000   0.3897594300000000  0.8897594300000000  0.6102405700000000   0.3602405700000000  0.6397594300000000  0.1397594300000000   0.3602405700000000  0.3602405700000000  0.3602405700000000   0.8897594300000000  0.6102405700000000  0.3897594300000000   0.1397594300000000  0.3602405700000000  0.6397594300000000   0.1102405700000000  0.1102405700000000  0.1102405700000000   0.1397594300000000  0.6397594300000000  0.8602405700000000   0.1102405700000000  0.8897594300000000  0.3897594300000000   0.8897594300000000  0.3897594300000000  0.1102405700000000   0.8602405700000000  0.1397594300000000  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0.3313110600000000vasp-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     1     1     1 0.000 0.000 0.000