# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5653e1f6-f464-4889-9836-d01dbc97b024/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 H2O / P6_3cm (185) / materials id 703459](https://mdr.nims.go.jp/datasets/40a9a5f0-849e-4666-9bd5-299f2c7f22f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</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 H O   1.0     7.3467172100000004    0.0000000000000000    0.0000000000000000    -3.6733585999999998    6.3624437299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9336760799999997 H O  24  12Direct   0.6654299800000000  0.0000000000000000  0.7014802300000000   0.0000000000000000  0.6654299800000000  0.7014802300000000   0.3345700200000000  0.3345700200000000  0.7014802300000000   0.3345700200000000  0.0000000000000000  0.2014802300000000   0.0000000000000000  0.3345700200000000  0.2014802300000000   0.6654299800000000  0.6654299800000000  0.2014802300000000   0.5348329300000000  0.0000000000000000  0.5075988299999998   0.0000000000000000  0.5348329300000000  0.5075988299999998   0.4651670700000000  0.4651670700000000  0.5075988299999998   0.4651670700000000  0.0000000000000000  0.0075988300000000   0.0000000000000000  0.4651670700000000  0.0075988300000000   0.5348329300000000  0.5348329300000000  0.0075988300000000   0.3323034700000000  0.1300223000000000  0.4792345900000000   0.8699777000000000  0.2022811800000000  0.4792345900000000   0.7977188200000001  0.6676965300000000  0.4792345900000000   0.2022811800000000  0.8699777000000000  0.4792345900000000   0.6676965300000000  0.7977188200000001  0.4792345900000000   0.1300223000000000  0.3323034700000000  0.4792345900000000   0.6676965300000000  0.8699777000000000  0.9792345900000000   0.1300223000000000  0.7977188200000001  0.9792345900000000   0.2022811800000000  0.3323034700000000  0.9792345900000000   0.7977188200000001  0.1300223000000000  0.9792345900000000   0.3323034700000000  0.2022811800000000  0.9792345900000000   0.8699777000000000  0.6676965300000000  0.9792345900000000   0.6674677700000000  0.0000000000000000  0.5537640100000000   0.0000000000000000  0.6674677700000000  0.5537640100000000   0.3325322300000000  0.3325322300000000  0.5537640100000000   0.3325322300000000  0.0000000000000000  0.0537640100000000   0.0000000000000000  0.3325322300000000  0.0537640100000000   0.6674677700000000  0.6674677700000000  0.0537640100000000   0.3344200700000000  0.0000000000000000  0.4286877700000000   0.0000000000000000  0.3344200700000000  0.4286877700000000   0.6655799300000000  0.6655799300000000  0.4286877700000000   0.6655799300000000  0.0000000000000000  0.9286877700000000   0.0000000000000000  0.6655799300000000  0.9286877700000000   0.3344200700000000  0.3344200700000000  0.9286877700000000vasp-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