# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb7d1b96-f2de-4668-8931-e86a4f136417/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 ErAsO4 / I4_1/amd (141) / materials id 772156](https://mdr.nims.go.jp/datasets/48e0bc8d-4b88-4f1c-b4f2-265ee55d64ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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>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 Er As O   1.0     6.9848528500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9848528500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2348422299999999 Er As O   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6828114800000000  0.0000000000000000  0.0717814000000000   0.5000000000000000  0.8171885200000000  0.4282186000000000   0.3171885200000000  0.0000000000000000  0.0717814000000000   0.5000000000000000  0.1828114800000000  0.4282186000000000   0.0000000000000000  0.8171885200000000  0.3217814000000000   0.1828114800000000  0.0000000000000000  0.6782186000000000   0.0000000000000000  0.1828114800000000  0.3217814000000000   0.8171885200000000  0.0000000000000000  0.6782186000000000   0.1828114800000000  0.5000000000000000  0.5717814000000000   0.0000000000000000  0.3171885200000000  0.9282186000000000   0.8171885200000000  0.5000000000000000  0.5717814000000000   0.0000000000000000  0.6828114800000000  0.9282186000000000   0.5000000000000000  0.3171885200000000  0.8217814000000000   0.6828114800000000  0.5000000000000000  0.1782186000000000   0.5000000000000000  0.6828114800000000  0.8217814000000000   0.3171885200000000  0.5000000000000000  0.1782186000000000vasp-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     3 0.000 0.000 0.000