# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dc3059a-fbc8-4337-932e-4fe08487e3cc/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 / P2_12_12_1 (19) / materials id 558226](https://mdr.nims.go.jp/datasets/b9c5db08-7214-41ff-a6bc-4e46b71f30ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>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     3.8207844899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8100325899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9788932199999998 H O  24  12Direct   0.1362793400000000  0.0722305500000000  0.6017367900000000   0.5252363600000001  0.5472625200000000  0.1512161700000000   0.3756543100000000  0.6559063800000000  0.6674870600000000   0.0585711500000000  0.2230283300000000  0.4748927900000000   0.3266697700000000  0.2225817200000000  0.9686251200000000   0.7795870300000000  0.0935491600000000  0.2136399200000000   0.6733302299999999  0.7225817200000000  0.5313748800000000   0.9747636400000000  0.4527374800000000  0.6512161700000000   0.2204129700000000  0.5935491600000000  0.2863600800000000   0.6243456900000000  0.1559063800000000  0.8325129400000000   0.8756543100000000  0.8440936200000000  0.3325129400000000   0.4747636400000000  0.0472625200000000  0.3487838300000000   0.9414288500000000  0.7230283300000000  0.0251072100000000   0.6362793400000000  0.4277694500000000  0.3982632100000000   0.2795870300000000  0.4064508400000000  0.7863600800000000   0.4414288500000000  0.7769716700000000  0.9748927900000000   0.1243456900000000  0.3440936200000000  0.1674870600000000   0.7204129699999999  0.9064508400000000  0.7136399200000000   0.3637206600000000  0.9277694500000000  0.1017367900000000   0.5585711500000000  0.2769716700000000  0.5251072100000000   0.8266697700000000  0.2774182800000000  0.0313748800000000   0.0252363600000000  0.9527374800000000  0.8487838300000000   0.1733302300000000  0.7774182800000000  0.4686251200000000   0.8637206600000000  0.5722305500000000  0.8982632100000000   0.6246188300000000  0.9978734800000000  0.2563296500000000   0.1246188300000000  0.5021265200000000  0.7436703499999999   0.8753811700000000  0.0021265200000000  0.7563296500000000   0.7549271500000000  0.6357870299999999  0.9958600399999999   0.0149677300000000  0.2398001300000000  0.1125297300000000   0.7450728500000000  0.3642129700000000  0.4958600400000000   0.5149677300000000  0.2601998700000000  0.8874702700000000   0.3753811700000000  0.4978734800000000  0.2436703500000000   0.9850322700000000  0.7398001300000000  0.3874702700000000   0.2450728500000000  0.1357870300000000  0.5041399600000001   0.4850322700000000  0.7601998700000000  0.6125297300000000   0.2549271500000000  0.8642129700000000  0.0041399600000000vasp-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     5     2     2 0.000 0.000 0.000