# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba98d986-aacc-4456-9b9f-a4103552660a/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 KSi / P-43n (218) / materials id 1217](https://mdr.nims.go.jp/datasets/f444d0e8-b32c-4a60-b85e-384ac78d78c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 K   1.0    12.5339041499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5339041499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5339041499999997 Si K  32  32Direct   0.0631063200000000  0.4263321800000000  0.3176553000000000   0.0631063200000000  0.5736678200000001  0.6823447000000000   0.4263321800000000  0.3176553000000000  0.0631063200000000   0.5736678200000001  0.3176553000000000  0.9368936800000001   0.3176553000000000  0.0631063200000000  0.4263321800000000   0.6823447000000000  0.9368936800000001  0.4263321800000000   0.4368936800000000  0.1823447000000000  0.9263321799999999   0.4368936800000000  0.8176553000000000  0.0736678200000000   0.5631063199999999  0.1823447000000000  0.0736678200000000   0.8176553000000000  0.0736678200000000  0.4368936800000000   0.0736678200000000  0.5631063199999999  0.1823447000000000   0.0736678200000000  0.4368936800000000  0.8176553000000000   0.1823447000000000  0.9263321799999999  0.4368936800000000   0.9263321799999999  0.4368936800000000  0.1823447000000000   0.1823447000000000  0.0736678200000000  0.5631063199999999   0.5682777600000000  0.5682777600000000  0.5682777600000000   0.9263321799999999  0.5631063199999999  0.8176553000000000   0.6823447000000000  0.0631063200000000  0.5736678200000001   0.3176553000000000  0.9368936800000001  0.5736678200000001   0.4263321800000000  0.6823447000000000  0.9368936800000001   0.5736678200000001  0.6823447000000000  0.0631063200000000   0.9368936800000001  0.5736678200000001  0.3176553000000000   0.9368936800000001  0.4263321800000000  0.6823447000000000   0.5631063199999999  0.8176553000000000  0.9263321799999999   0.0682777600000000  0.0682777600000000  0.0682777600000000   0.4317222400000000  0.5682777600000000  0.4317222400000000   0.5682777600000000  0.4317222400000000  0.4317222400000000   0.4317222400000000  0.4317222400000000  0.5682777600000000   0.0682777600000000  0.9317222400000000  0.9317222400000000   0.9317222400000000  0.9317222400000000  0.0682777600000000   0.9317222400000000  0.0682777600000000  0.9317222400000000   0.8176553000000000  0.9263321799999999  0.5631063199999999   0.5659807600000000  0.8363995399999999  0.6413491600000000   0.3363995400000000  0.9340192400000000  0.8586508400000000   0.0659807600000000  0.1413491600000000  0.3363995400000000   0.9340192400000000  0.1413491600000000  0.6636004600000001   0.1413491600000000  0.3363995400000000  0.0659807600000000   0.8586508400000000  0.6636004600000001  0.0659807600000000   0.1636004600000000  0.3586508400000000  0.5659807600000000   0.1636004600000000  0.6413491600000000  0.4340192400000000   0.8363995399999999  0.3586508400000000  0.4340192400000000   0.6413491600000000  0.4340192400000000  0.1636004600000000   0.4340192400000000  0.8363995399999999  0.3586508400000000   0.4340192400000000  0.1636004600000000  0.6413491600000000   0.3586508400000000  0.5659807600000000  0.1636004600000000   0.5659807600000000  0.1636004600000000  0.3586508400000000   0.3586508400000000  0.4340192400000000  0.8363995399999999   0.6413491600000000  0.5659807600000000  0.8363995399999999   0.3363995400000000  0.0659807600000000  0.1413491600000000   0.8586508400000000  0.3363995400000000  0.9340192400000000   0.1413491600000000  0.6636004600000001  0.9340192400000000   0.0659807600000000  0.8586508400000000  0.6636004600000001   0.9340192400000000  0.8586508400000000  0.3363995400000000   0.6636004600000001  0.9340192400000000  0.1413491600000000   0.6636004600000001  0.0659807600000000  0.8586508400000000   0.8363995399999999  0.6413491600000000  0.5659807600000000   0.3333492700000000  0.3333492700000000  0.3333492700000000   0.1666507300000000  0.8333492700000000  0.1666507300000000   0.8333492700000000  0.1666507300000000  0.1666507300000000   0.1666507300000000  0.1666507300000000  0.8333492700000000   0.3333492700000000  0.6666507300000000  0.6666507300000000   0.6666507300000000  0.6666507300000000  0.3333492700000000   0.6666507300000000  0.3333492700000000  0.6666507300000000   0.8333492700000000  0.8333492700000000  0.8333492700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     2     2 0.000 0.000 0.000