# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d85a9036-830c-4cb2-833a-1e9ad47f5742/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_1 (4) / materials id 557082](https://mdr.nims.go.jp/datasets/7e6ac6a9-1bbe-48d5-a479-ae4b62291c68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     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     7.8745043800000003    0.0000000000000000    0.0089199800000000     0.0000000000000000    3.8150524899999998    0.0000000000000000    -0.1206396400000000    0.0000000000000000    7.9345188999999996 H O  24  12Direct   0.6997587300000000  0.3998955300000000  0.1537373600000000   0.4727841200000000  0.3136843100000000  0.9743732300000000   0.0266334500000000  0.9408413799999999  0.4735284700000000   0.4717622900000000  0.0454612800000000  0.4695289400000000   0.1800978300000000  0.0102460700000000  0.5994484000000000   0.8993103000000000  0.9901346800000000  0.1725188000000000   0.3002412700000000  0.8998955300000000  0.8462626400000000   0.3229603700000000  0.2408267400000000  0.1004731500000000   0.1006897000000000  0.4901346800000000  0.8274812000000000   0.6770396300000000  0.7408267399999999  0.8995268500000000   0.8474821900000000  0.1504104700000000  0.7924688200000000   0.1997187600000000  0.3496591400000000  0.3456741800000000   0.5272158800000000  0.8136843100000000  0.0256267700000000   0.5282377100000000  0.5454612800000000  0.5304710600000000   0.1525178100000000  0.6504104700000000  0.2075311800000000   0.4020486900000000  0.7506235900000000  0.3313652000000000   0.9733665500000001  0.4408413800000000  0.5264715300000000   0.9732936599999999  0.5653845399999999  0.9743269300000000   0.8002812400000000  0.8496591400000000  0.6543258199999999   0.6518941700000001  0.0947207900000000  0.2883561100000000   0.8199021700000000  0.5102460700000000  0.4005516000000000   0.5979513100000000  0.2506235900000000  0.6686348000000000   0.3481058300000000  0.5947207900000000  0.7116438899999999   0.0267063400000000  0.0653845400000000  0.0256730700000000   0.8856655500000000  0.6251100600000000  0.4964794500000000   0.0016778100000000  0.3791427200000000  0.8878487200000000   0.9983221900000000  0.8791427200000000  0.1121512800000000   0.1143344500000000  0.1251100600000000  0.5035205500000000   0.4933721200000000  0.3569396400000000  0.6128363999999999   0.6130179800000000  0.6271432699999999  0.9950493500000001   0.7518489800000000  0.9987098400000000  0.7474675600000000   0.3869820200000000  0.1271432700000000  0.0049506500000000   0.2481510200000000  0.4987098400000000  0.2525324400000000   0.7474433000000000  0.2491708900000000  0.2478330700000000   0.2525567000000000  0.7491708900000000  0.7521669300000000   0.5066278799999999  0.8569396400000000  0.3871636000000000vasp-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     2     5     2 0.000 0.000 0.000