# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e85f8506-2321-468a-8a62-ac025d8487e8/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 Zn2AsHO5 / Pnnm (58) / materials id 721702](https://mdr.nims.go.jp/datasets/cc335142-941e-4dd1-8edc-8d5aea8567ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</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 Zn As H O   1.0     8.3036583499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4971732400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0730092899999999 Zn As H O   8   4   4  20Direct   0.0000000000000000  0.5000000000000000  0.7475647400000001   0.5000000000000000  0.0000000000000000  0.7524352599999999   0.0000000000000000  0.5000000000000000  0.2524352600000000   0.5000000000000000  0.0000000000000000  0.2475647400000000   0.1361925100000000  0.1353053700000000  0.5000000000000000   0.8638074900000000  0.8646946300000000  0.5000000000000000   0.6361925100000000  0.3646946300000000  0.0000000000000000   0.3638074900000000  0.6353053700000000  0.0000000000000000   0.2500015800000000  0.2544895100000000  0.0000000000000000   0.7499984200000001  0.7455104900000000  0.0000000000000000   0.7500015799999999  0.2455104900000000  0.5000000000000000   0.2499984200000000  0.7544895100000000  0.5000000000000000   0.2157328800000000  0.4198812100000000  0.5000000000000000   0.7842671200000000  0.5801187900000000  0.5000000000000000   0.7157328800000000  0.0801187900000000  0.0000000000000000   0.2842671200000000  0.9198812100000000  0.0000000000000000   0.0712913300000000  0.3534324000000000  0.0000000000000000   0.9287086700000000  0.6465676000000000  0.0000000000000000   0.5712913300000000  0.1465676000000000  0.5000000000000000   0.4287086700000000  0.8534324000000000  0.5000000000000000   0.1082363700000000  0.3715511200000000  0.5000000000000000   0.8917636300000000  0.6284488800000000  0.5000000000000000   0.6082363700000000  0.1284488800000000  0.0000000000000000   0.3917636300000000  0.8715511200000000  0.0000000000000000   0.3955335400000000  0.3945265900000000  0.0000000000000000   0.6044664600000000  0.6054734100000000  0.0000000000000000   0.8955335400000000  0.1054734100000000  0.5000000000000000   0.1044664600000000  0.8945265900000000  0.5000000000000000   0.2704086100000000  0.1341727600000000  0.7769302700000000   0.7295913900000000  0.8658272400000000  0.7769302700000000   0.7704086100000000  0.3658272400000000  0.7230697300000000   0.2295913900000000  0.6341727600000000  0.7230697300000000   0.7295913900000000  0.8658272400000000  0.2230697300000000   0.2704086100000000  0.1341727600000000  0.2230697300000000   0.2295913900000000  0.6341727600000000  0.2769302700000000   0.7704086100000000  0.3658272400000000  0.2769302700000000vasp-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     3 0.000 0.000 0.000