# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c824bc3-4978-4de2-bc7f-8bb0835664e6/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 NaAsH4O5 / P2_1/m (11) / materials id 696175](https://mdr.nims.go.jp/datasets/972ca118-3200-46a1-8d80-2e3315e280fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Na As H O   1.0     5.4385958900000002    0.0000000000000000   -0.0576172500000000     0.0000000000000000    7.0704458299999997    0.0000000000000000    -0.3105654200000000    0.0000000000000000    5.8588886499999999 Na As H O   2   2   8  10Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6816405500000000  0.7500000000000000  0.4749634500000000   0.3183594500000000  0.2500000000000000  0.5250365500000000   0.7388773799999999  0.4342606600000000  0.5745675000000000   0.2611226200000000  0.9342606600000000  0.4254325000000000   0.2611226200000000  0.5657393399999999  0.4254325000000000   0.7388773799999999  0.0657393400000000  0.5745675000000000   0.3225977000000000  0.7500000000000000  0.7914219700000000   0.6774023000000000  0.2500000000000000  0.2085780300000000   0.4503194700000000  0.7500000000000000  0.0421680500000000   0.5496805300000001  0.2500000000000000  0.9578319500000000   0.8013203900000000  0.5654175800000000  0.6382882100000000   0.1986796100000000  0.0654175800000000  0.3617117900000000   0.1986796100000000  0.4345824200000000  0.3617117900000000   0.8013203900000000  0.9345824200000000  0.6382882100000000   0.7485302300000001  0.7500000000000000  0.2038457500000000   0.2514697700000000  0.2500000000000000  0.7961542500000001   0.3698438600000000  0.7500000000000000  0.5045847400000000   0.6301561400000000  0.2500000000000000  0.4954152600000000   0.2862185900000000  0.7500000000000000  0.9561202700000000   0.7137814099999999  0.2500000000000000  0.0438797300000000vasp-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     3     3 0.000 0.000 0.000