# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78524e2a-522f-4e6e-9bbd-00bbef580809/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 Zn3(AsO3)2 / Pbam (55) / materials id 27580](https://mdr.nims.go.jp/datasets/8f98c495-c55c-4566-a611-7db4b8119aa5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 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>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</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 Zn As   1.0     6.1435147199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3720963499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8419053099999996 O Zn As  24  12   8Direct   0.4104285800000000  0.8957390700000000  0.1748209700000000   0.9104285800000000  0.6042609299999999  0.8251790300000000   0.5895714200000000  0.1042609300000000  0.1748209700000000   0.0895714200000000  0.3957390700000000  0.8251790300000000   0.5895714200000000  0.1042609300000000  0.8251790300000000   0.0895714200000000  0.3957390700000000  0.1748209700000000   0.4104285800000000  0.8957390700000000  0.8251790300000000   0.9104285800000000  0.6042609299999999  0.1748209700000000   0.3448748000000000  0.6991430500000000  0.3240128600000000   0.8448748000000000  0.8008569500000000  0.6759871399999999   0.6551252000000001  0.3008569500000000  0.3240128600000000   0.1551252000000000  0.1991430500000000  0.6759871399999999   0.6551252000000001  0.3008569500000000  0.6759871399999999   0.1551252000000000  0.1991430500000000  0.3240128600000000   0.3448748000000000  0.6991430500000000  0.6759871399999999   0.8448748000000000  0.8008569500000000  0.3240128600000000   0.8385327000000000  0.2188780700000000  0.0000000000000000   0.3385327000000000  0.2811219300000000  0.0000000000000000   0.1614673000000000  0.7811219300000000  0.0000000000000000   0.6614673000000000  0.7188780699999999  0.0000000000000000   0.6679577200000000  0.9407762500000000  0.5000000000000000   0.1679577200000000  0.5592237500000000  0.5000000000000000   0.3320422800000000  0.0592237500000000  0.5000000000000000   0.8320422800000000  0.4407762500000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3143330000000000   0.5000000000000000  0.0000000000000000  0.6856670000000000   0.0000000000000000  0.5000000000000000  0.6856670000000000   0.5000000000000000  0.0000000000000000  0.3143330000000000   0.4358570600000000  0.2219728300000000  0.7847042399999999   0.9358570600000000  0.2780271700000000  0.2152957600000000   0.5641429400000000  0.7780271700000000  0.7847042399999999   0.0641429400000000  0.7219728300000000  0.2152957600000000   0.9358570600000000  0.2780271700000000  0.7847042399999999   0.4358570600000000  0.2219728300000000  0.2152957600000000   0.0641429400000000  0.7219728300000000  0.7847042399999999   0.5641429400000000  0.7780271700000000  0.2152957600000000   0.0881779100000000  0.1253049700000000  0.5000000000000000   0.5881779100000000  0.3746950300000000  0.5000000000000000   0.9118220900000000  0.8746950300000000  0.5000000000000000   0.4118220900000000  0.6253049700000000  0.5000000000000000   0.7762608100000000  0.0977375000000000  0.0000000000000000   0.2762608100000000  0.4022625000000000  0.0000000000000000   0.2237391900000000  0.9022625000000000  0.0000000000000000   0.7237391900000000  0.5977375000000000  0.0000000000000000vasp-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     1     3 0.000 0.000 0.000