# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3803b822-0fe2-4f68-b888-7c74f46983e3/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 K2Zn(SiO3)2 / C222_1 (20) / materials id 555318](https://mdr.nims.go.jp/datasets/03cd5e3b-0dda-4f13-b535-963a2011c624)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 K Zn Si O   1.0     6.3405659700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5710002700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4667772400000008 K Zn Si O   8   4   8  24Direct   0.6084697800000001  0.6738587300000001  0.4243257600000000   0.3915302200000000  0.6738587300000001  0.0756742400000000   0.3915302200000000  0.3261412700000000  0.9243257600000000   0.6084697800000001  0.3261412700000000  0.5756742400000000   0.1084697800000000  0.1738587300000000  0.4243257600000000   0.8915302200000000  0.1738587300000000  0.0756742400000000   0.8915302200000000  0.8261412700000000  0.9243257600000000   0.1084697800000000  0.8261412700000000  0.5756742400000000   0.5000000000000000  0.6943141900000001  0.7500000000000000   0.5000000000000000  0.3056858100000000  0.2500000000000000   0.0000000000000000  0.1943141900000000  0.7500000000000000   0.0000000000000000  0.8056858099999999  0.2500000000000000   0.3470877900000000  0.0168066100000000  0.1371003700000000   0.3470877900000000  0.9831933899999999  0.8628996300000000   0.6529122100000000  0.0168066100000000  0.3628996300000000   0.6529122100000000  0.9831933899999999  0.6371003700000000   0.8470877900000000  0.5168066100000002  0.1371003700000000   0.8470877900000000  0.4831933900000000  0.8628996300000000   0.1529122100000000  0.5168066100000002  0.3628996300000000   0.1529122100000000  0.4831933900000000  0.6371003700000000   0.5000000000000000  0.0494831100000000  0.7500000000000000   0.7008852500000000  0.8198296300000000  0.6648013300000000   0.5153944800000000  0.0000000000000000  0.5000000000000000   0.7008852500000000  0.1801703700000000  0.3351986700000000   0.2991147500000000  0.1801703700000000  0.1648013300000000   0.1382569200000000  0.9204822400000000  0.1235964500000000   0.8617430800000000  0.0795177600000000  0.6235964500000000   0.5000000000000000  0.9505168900000001  0.2500000000000000   0.2991147500000000  0.8198296300000000  0.8351986700000000   0.1382569200000000  0.0795177600000000  0.8764035500000000   0.8617430800000000  0.9204822400000000  0.3764035500000000   0.4846055200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5494831100000002  0.7500000000000000   0.2008852500000000  0.3198296300000000  0.6648013300000000   0.0153944800000000  0.5000000000000000  0.5000000000000000   0.2008852500000000  0.6801703700000000  0.3351986700000000   0.7991147500000000  0.6801703700000000  0.1648013300000000   0.6382569200000000  0.4204822400000000  0.1235964500000000   0.3617430800000000  0.5795177600000000  0.6235964500000000   0.0000000000000000  0.4505168900000000  0.2500000000000000   0.7991147500000000  0.3198296300000000  0.8351986700000000   0.6382569200000000  0.5795177600000000  0.8764035500000000   0.3617430800000000  0.4204822400000000  0.3764035500000000   0.9846055200000000  0.5000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000