# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/adcd1706-2247-4c6a-85fe-391d270ee728/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 PW4Cl11 / C2/m (12) / materials id 977371](https://mdr.nims.go.jp/datasets/a8ded270-9868-4fbb-8881-63984c0333d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>    <rc><c>  88</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 P W Cl   1.0    14.0345343099999997    0.0000000000000000   -0.0124762700000000     0.0000000000000000    9.8485154799999997    0.0000000000000000    -0.1397151400000000    0.0000000000000000   11.3357991600000005 P W Cl   4  16  44Direct   0.3250008900000000  0.0000000000000000  0.2512002900000000   0.6749991100000000  0.0000000000000000  0.7487997100000000   0.8250008900000000  0.5000000000000000  0.2512002900000000   0.1749991100000000  0.5000000000000000  0.7487997100000000   0.2246218100000000  0.1316216000000000  0.3727070300000000   0.7753781900000000  0.1316216000000000  0.6272929700000001   0.7753781900000000  0.8683784000000000  0.6272929700000001   0.2246218100000000  0.8683784000000000  0.3727070300000000   0.2246404300000000  0.1316240200000000  0.1264089100000000   0.7753595700000000  0.1316240200000000  0.8735910900000000   0.7753595700000000  0.8683759799999999  0.8735910900000000   0.2246404300000000  0.8683759799999999  0.1264089100000000   0.7246218099999999  0.6316216000000000  0.3727070300000000   0.2753781900000000  0.6316216000000000  0.6272929700000001   0.2753781900000000  0.3683784000000000  0.6272929700000001   0.7246218099999999  0.3683784000000000  0.3727070300000000   0.7246404300000000  0.6316240200000001  0.1264089100000000   0.2753595700000000  0.6316240200000001  0.8735910900000000   0.2753595700000000  0.3683759800000000  0.8735910900000000   0.7246404300000000  0.3683759800000000  0.1264089100000000   0.1296481700000000  0.0000000000000000  0.9918587600000000   0.8703518299999999  0.0000000000000000  0.0081412400000000   0.3490479500000000  0.1692837600000000  0.9863625100000000   0.6509520500000000  0.1692837600000000  0.0136374900000000   0.6509520500000000  0.8307162400000000  0.0136374900000000   0.3490479500000000  0.8307162400000000  0.9863625100000000   0.1295421700000000  0.0000000000000000  0.5040474800000000   0.8704578300000000  0.0000000000000000  0.4959525200000000   0.3490097300000000  0.1692914200000000  0.5168400700000000   0.6509902700000000  0.1692914200000000  0.4831599300000000   0.6509902700000000  0.8307085800000000  0.4831599300000000   0.3490097300000000  0.8307085800000000  0.5168400700000000   0.5873418000000000  0.6563858400000000  0.2472946500000000   0.4126582000000000  0.6563858400000000  0.7527053500000001   0.4126582000000000  0.3436141600000000  0.7527053500000001   0.5873418000000000  0.3436141600000000  0.2472946500000000   0.4696031400000000  0.0000000000000000  0.2535512000000000   0.5303968600000000  0.0000000000000000  0.7464488000000000   0.7967163200000000  0.8111837100000000  0.2507552400000000   0.2032836800000000  0.8111837100000000  0.7492447600000001   0.2032836800000000  0.1888162900000000  0.7492447600000001   0.7967163200000000  0.1888162900000000  0.2507552400000000   0.6296481700000001  0.5000000000000000  0.9918587600000000   0.3703518300000000  0.5000000000000000  0.0081412400000000   0.8490479500000000  0.6692837600000000  0.9863625100000000   0.1509520500000000  0.6692837600000000  0.0136374900000000   0.1509520500000000  0.3307162400000000  0.0136374900000000   0.8490479500000000  0.3307162400000000  0.9863625100000000   0.6295421700000000  0.5000000000000000  0.5040474800000000   0.3704578300000000  0.5000000000000000  0.4959525200000000   0.8490097300000000  0.6692914200000000  0.5168400700000000   0.1509902700000000  0.6692914200000000  0.4831599300000000   0.1509902700000000  0.3307085800000000  0.4831599300000000   0.8490097300000000  0.3307085800000000  0.5168400700000000   0.0873418000000000  0.1563858400000000  0.2472946500000000   0.9126582000000000  0.1563858400000000  0.7527053500000001   0.9126582000000000  0.8436141600000000  0.7527053500000001   0.0873418000000000  0.8436141600000000  0.2472946500000000   0.9696031400000000  0.5000000000000000  0.2535512000000000   0.0303968600000000  0.5000000000000000  0.7464488000000000   0.2967163200000000  0.3111837100000000  0.2507552400000000   0.7032836800000000  0.3111837100000000  0.7492447600000001   0.7032836800000000  0.6888162900000000  0.7492447600000001   0.2967163200000000  0.6888162900000000  0.2507552400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2     2 0.000 0.000 0.000