# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6acf5bfd-662e-46b2-800f-8b6e2cc0dd0c/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 NaZnAsO4 / P6_3 (173) / materials id 6566](https://mdr.nims.go.jp/datasets/da92648b-cd05-47a5-9b46-3bb482c6e447)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Zn As   1.0     8.9957080900000008    0.0000000100000000    0.0000000000000000    -4.4978540499999999    7.7905117199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2517318900000003 O Na Zn As  24   6   6   6Direct   0.7356657900000000  0.6047172599999999  0.1826185600000000   0.4302474400000000  0.8998550300000000  0.9790663200000000   0.4696076100000000  0.5697525600000000  0.9790663200000000   0.5303923900000000  0.4302474400000000  0.4790663200000000   0.5697525600000000  0.1001449700000000  0.4790663200000000   0.1001449700000000  0.5303923900000000  0.9790663200000000   0.9024959299999999  0.7777387500000000  0.4955404200000000   0.1247571700000000  0.9024959299999999  0.9955404200000000   0.7777387500000000  0.8752428300000000  0.9955404200000000   0.2222612500000000  0.1247571700000000  0.4955404200000000   0.8752428300000000  0.0975040700000000  0.4955404200000000   0.0975040700000000  0.2222612500000000  0.9955404200000000   0.8157936000000000  0.2286565300000000  0.8581594200000000   0.5871370700000000  0.8157936000000000  0.3581594200000000   0.1309485500000000  0.7356657900000000  0.6826185600000000   0.7713434700000000  0.5871370700000000  0.8581594200000000   0.4128629300000000  0.1842064000000000  0.8581594200000000   0.1842064000000000  0.7713434700000000  0.3581594200000000   0.8690514499999999  0.2643342100000000  0.1826185600000000   0.6047172599999999  0.8690514499999999  0.6826185600000000   0.2643342100000000  0.3952827400000000  0.6826185600000000   0.2286565300000000  0.4128629300000000  0.3581594200000000   0.3952827400000000  0.1309485500000000  0.1826185600000000   0.8998550300000000  0.4696076100000000  0.4790663200000000   0.6666666700000000  0.3333333300000000  0.6895799800000000   0.3333333300000000  0.6666666700000000  0.1895799800000000   0.0000000000000000  0.0000000000000000  0.1995624800000000   0.0000000000000000  0.0000000000000000  0.6995624800000000   0.6666666700000000  0.3333333300000000  0.2718977500000000   0.3333333300000000  0.6666666700000000  0.7718977499999999   0.6764821599999999  0.6614564900000000  0.3946690300000000   0.0150256700000000  0.6764821599999999  0.8946690300000000   0.6614564900000000  0.9849743300000000  0.8946690300000000   0.3235178400000000  0.3385435100000000  0.8946690300000000   0.9849743300000000  0.3235178400000000  0.3946690300000000   0.3385435100000000  0.0150256700000000  0.3946690300000000   0.0276123300000000  0.6856531900000000  0.5021328600000000   0.3419591200000000  0.0276123300000000  0.0021328600000000   0.6856531900000000  0.6580408799999999  0.0021328600000000   0.3143468100000000  0.3419591200000000  0.5021328600000000   0.6580408799999999  0.9723876700000000  0.5021328600000000   0.9723876700000000  0.3143468100000000  0.0021328600000000vasp-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     3     3     2 0.000 0.000 0.000