# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4847e61a-934b-4e29-8367-5fa3fabef5be/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 Ga2P3(HO3)3 / P6_3/m (176) / materials id 24563](https://mdr.nims.go.jp/datasets/ee68d779-821d-4c8b-8f02-b560e3c37232)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 P Ga   1.0     7.9393768800000002    0.0000000400000000    0.0000000000000000    -3.9696884699999999    6.8757020400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2725898999999998 H O P Ga   6  18   6   4Direct   0.9733304900000000  0.8201443100000000  0.7500000000000000   0.1531861800000000  0.9733304900000000  0.2500000000000000   0.8201443100000000  0.8468138199999999  0.2500000000000000   0.1798556900000000  0.1531861800000000  0.7500000000000000   0.8468138199999999  0.0266695100000000  0.7500000000000000   0.0266695100000000  0.1798556900000000  0.2500000000000000   0.6101307100000000  0.1293222400000000  0.7500000000000000   0.4808084500000000  0.6101307100000000  0.2500000000000000   0.1293222400000000  0.5191915499999999  0.2500000000000000   0.8706777600000000  0.4808084500000000  0.7500000000000000   0.4307112900000000  0.1649580600000000  0.0731616400000000   0.2657532300000000  0.4307112900000000  0.5731616399999999   0.1649580600000000  0.7342467699999999  0.5731616399999999   0.8350419400000000  0.2657532300000000  0.0731616400000000   0.7342467699999999  0.5692887099999999  0.0731616400000000   0.5692887099999999  0.8350419400000000  0.5731616399999999   0.5692887099999999  0.8350419400000000  0.9268383600000000   0.7342467699999999  0.5692887099999999  0.4268383600000000   0.8350419400000000  0.2657532300000000  0.4268383600000000   0.1649580600000000  0.7342467699999999  0.9268383600000000   0.2657532300000000  0.4307112900000000  0.9268383600000000   0.4307112900000000  0.1649580600000000  0.4268383600000000   0.3898692900000000  0.8706777600000000  0.2500000000000000   0.5191915499999999  0.3898692900000000  0.7500000000000000   0.6443495900000000  0.9520996700000000  0.7500000000000000   0.6922499400000000  0.6443495900000000  0.2500000000000000   0.9520996700000000  0.3077500600000000  0.2500000000000000   0.0479003300000000  0.6922499400000000  0.7500000000000000   0.3077500600000000  0.3556504100000000  0.7500000000000000   0.3556504100000000  0.0479003300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5498714200000000   0.3333333300000000  0.6666666700000000  0.0498714200000000   0.3333333300000000  0.6666666700000000  0.4501285800000000   0.6666666700000000  0.3333333300000000  0.9501285800000000vasp-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