# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5124b5ff-a772-4158-9af4-dee8eebd3916/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 Zn(AsO2)2 / P2_1/c (14) / materials id 29509](https://mdr.nims.go.jp/datasets/80a87f09-23d3-4472-95d6-791770d324f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell As Zn O   1.0     4.5210932599999998    0.0000000000000000   -0.0047275600000000     0.0000000000000000    5.0070225500000003    0.0000000000000000    -0.1204335000000000    0.0000000000000000   17.6293443900000000 As Zn O   8   4  16Direct   0.9890813700000000  0.2157386000000000  0.9066293400000001   0.0109186300000000  0.7157386000000000  0.5933706599999999   0.0109186300000000  0.7842614000000000  0.0933706600000000   0.9890813700000000  0.2842614000000000  0.4066293400000000   0.4867495000000000  0.7715875200000000  0.9088366600000000   0.5132505000000001  0.2715875200000000  0.5911633400000000   0.5132505000000001  0.2284124800000000  0.0911633400000000   0.4867495000000000  0.7284124800000000  0.4088366600000000   0.2540710400000000  0.4879117500000000  0.7517322500000000   0.7459289600000000  0.9879117500000000  0.7482677500000000   0.7459289600000000  0.5120882500000000  0.2482677500000000   0.2540710400000000  0.0120882500000000  0.2517322500000000   0.6016485100000000  0.1210178300000000  0.9126339900000000   0.3983514900000000  0.6210178300000000  0.5873660100000000   0.3983514900000000  0.8789821700000000  0.0873660100000000   0.6016485100000000  0.3789821700000000  0.4126339900000000   0.0998455500000000  0.8661066300000000  0.9170055100000000   0.9001544500000001  0.3661066300000000  0.5829944899999999   0.9001544500000001  0.1338933700000000  0.0829944900000000   0.0998455500000000  0.6338933700000000  0.4170055100000000   0.0019882300000000  0.2352193700000000  0.8065110000000000   0.9980117700000000  0.7352193700000000  0.6934890000000000   0.9980117700000000  0.7647806300000000  0.1934890000000000   0.0019882300000000  0.2647806300000000  0.3065110000000000   0.5067285200000000  0.7366092600000000  0.8087036400000001   0.4932714800000000  0.2366092600000000  0.6912963599999999   0.4932714800000000  0.2633907400000000  0.1912963600000000   0.5067285200000000  0.7633907400000000  0.3087036400000000vasp-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     4     4     1 0.000 0.000 0.000