# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a32ac177-4a86-4a8f-b840-b895a8da2d1f/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 Si2Ge3P6O25 / P-31c (163) / materials id 555982](https://mdr.nims.go.jp/datasets/476e043c-72ac-425a-bf8d-8e2f907b1d0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   6</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>  50</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 Si Ge P O   1.0     8.0108332499999992    0.0000000000000000    0.0000000000000000    -4.0054166200000001    6.9375850899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5484637399999990 Si Ge P O   4   6  12  50Direct   0.0000000000000000  0.0000000000000000  0.1529410300000000   0.0000000000000000  0.0000000000000000  0.6529410300000000   0.0000000000000000  0.0000000000000000  0.8470589700000000   0.0000000000000000  0.0000000000000000  0.3470589700000000   0.3333333300000000  0.6666666700000000  0.5240792100000000   0.6666666700000000  0.3333333300000000  0.0240792100000000   0.6666666700000000  0.3333333300000000  0.4759207900000000   0.3333333300000000  0.6666666700000000  0.9759207900000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.9521376000000000  0.3383641800000000  0.6077939500000000   0.3862265600000000  0.3383641800000000  0.8922060500000000   0.0478624000000000  0.6616358200000000  0.3922060500000000   0.6616358200000000  0.0478624000000000  0.8922060500000000   0.0478624000000000  0.3862265600000000  0.1077939500000000   0.6137734400000000  0.9521376000000000  0.3922060500000000   0.6137734400000000  0.6616358200000000  0.1077939500000000   0.9521376000000000  0.6137734400000000  0.8922060500000000   0.3383641800000000  0.3862265600000000  0.3922060500000000   0.3383641800000000  0.9521376000000000  0.1077939500000000   0.3862265600000000  0.0478624000000000  0.6077939500000000   0.6616358200000000  0.6137734400000000  0.6077939500000000   0.8387273800000000  0.0458327700000000  0.3830330500000000   0.4587814900000000  0.8843017900000000  0.9102646800000000   0.4255203100000000  0.8843017900000000  0.5897353200000000   0.4716334600000000  0.1366476100000000  0.6893693300000000   0.5412185100000000  0.1156982100000000  0.0897353200000000   0.6650141500000000  0.5283665400000002  0.6893693300000000   0.1612726200000000  0.9541672300000000  0.6169669500000000   0.1612726200000000  0.2071053900000000  0.8830330500000000   0.5412185100000000  0.4255203100000000  0.4102646800000000   0.8843017900000000  0.4587814900000000  0.4102646800000000   0.1993340400000000  0.7551286900000000  0.4592579000000000   0.1156982100000000  0.5744796900000000  0.9102646800000000   0.6650141500000000  0.1366476100000000  0.8106306700000000   0.4716334600000000  0.3349858500000000  0.8106306700000000   0.4442053500000000  0.1993340400000000  0.5407421000000000   0.5557946499999999  0.8006659600000000  0.4592579000000000   0.7551286900000000  0.5557946499999999  0.5407421000000000   0.3349858500000000  0.4716334600000000  0.3106306700000000   0.8006659600000000  0.2448713100000000  0.5407421000000000   0.4255203100000000  0.5412185100000000  0.9102646800000000   0.1156982100000000  0.5412185100000000  0.5897353200000000   0.3349858500000000  0.8633523900000000  0.1893693300000000   0.0458327700000000  0.2071053900000000  0.6169669500000000   0.8633523900000000  0.5283665400000002  0.8106306700000000   0.2071053900000000  0.1612726200000000  0.3830330500000000   0.4442053500000000  0.2448713100000000  0.9592579000000000   0.1366476100000000  0.4716334600000000  0.1893693300000000   0.5283665400000002  0.8633523900000000  0.3106306700000000   0.8006659600000000  0.5557946499999999  0.9592579000000000   0.5744796900000000  0.4587814900000000  0.0897353200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.1993340400000000  0.4442053500000000  0.0407421000000000   0.8843017900000000  0.4255203100000000  0.0897353200000000   0.2448713100000000  0.4442053500000000  0.4592579000000000   0.9541672300000000  0.7928946100000001  0.3830330500000000   0.1366476100000000  0.6650141500000000  0.3106306700000000   0.2071053900000000  0.0458327700000000  0.1169669500000000   0.7551286900000000  0.1993340400000000  0.9592579000000000   0.4587814900000000  0.5744796900000000  0.5897353200000000   0.8387273800000000  0.7928946100000001  0.1169669500000000   0.7928946100000001  0.8387273800000000  0.6169669500000000   0.5283665400000002  0.6650141500000000  0.1893693300000000   0.0458327700000000  0.8387273800000000  0.8830330500000000   0.7928946100000001  0.9541672300000000  0.8830330500000000   0.2448713100000000  0.8006659600000000  0.0407421000000000   0.8633523900000000  0.3349858500000000  0.6893693300000000   0.5744796900000000  0.1156982100000000  0.4102646800000000   0.9541672300000000  0.1612726200000000  0.1169669500000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5557946499999999  0.7551286900000000  0.0407421000000000vasp-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     1 0.000 0.000 0.000