# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c02f073a-2f0d-4c2a-a051-adbf65b33926/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 K2ScSi4O10F / I4/m (87) / materials id 557777](https://mdr.nims.go.jp/datasets/054f4b62-60ad-49fa-853a-006e1d002b89)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Sc Si O F   1.0    11.2539483100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2539483100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2015677700000005 K Sc Si O F   8   4  16  40   4Direct   0.1819395700000000  0.8171038100000000  0.5000000000000000   0.6828961900000000  0.6819395699999999  0.0000000000000000   0.8180604300000001  0.1828961900000000  0.5000000000000000   0.3171038100000000  0.3180604300000000  0.0000000000000000   0.6819395699999999  0.3171038100000000  0.0000000000000000   0.1828961900000000  0.1819395700000000  0.5000000000000000   0.3180604300000000  0.6828961900000000  0.0000000000000000   0.8171038100000000  0.8180604300000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2554025500000000   0.0000000000000000  0.0000000000000000  0.2445974500000000   0.0000000000000000  0.0000000000000000  0.7554025500000000   0.5000000000000000  0.5000000000000000  0.7445974500000000   0.3134005000000000  0.0111871700000000  0.8084911200000000   0.6865995000000000  0.9888128300000000  0.8084911200000000   0.5111871700000000  0.1865995000000000  0.6915088800000000   0.4888128300000000  0.8134005000000000  0.6915088800000000   0.3134005000000000  0.0111871700000000  0.1915088800000000   0.4888128300000000  0.8134005000000000  0.3084911200000000   0.5111871700000000  0.1865995000000000  0.3084911200000000   0.6865995000000000  0.9888128300000000  0.1915088800000000   0.8134005000000000  0.5111871700000000  0.3084911200000000   0.1865995000000000  0.4888128300000000  0.3084911200000000   0.0111871700000000  0.6865995000000000  0.1915088800000000   0.9888128300000000  0.3134005000000000  0.1915088800000000   0.8134005000000000  0.5111871700000000  0.6915088800000000   0.9888128300000000  0.3134005000000000  0.8084911200000000   0.0111871700000000  0.6865995000000000  0.8084911200000000   0.1865995000000000  0.4888128300000000  0.6915088800000000   0.4459184100000000  0.8172867200000000  0.5000000000000000   0.1833084800000000  0.9985291800000000  0.2648373600000000   0.6153959099999999  0.8859093600000000  0.2957517700000000   0.5014708200000000  0.6833084800000000  0.2351626400000000   0.1833084800000000  0.9985291800000000  0.7351626400000000   0.3859093600000000  0.8846040900000000  0.7957517700000000   0.6140906400000000  0.1153959100000000  0.7957517700000000   0.5014708200000000  0.6833084800000000  0.7648373600000000   0.5540815900000000  0.1827132800000000  0.5000000000000000   0.6140906400000000  0.1153959100000000  0.2042482300000000   0.6153959099999999  0.8859093600000000  0.7042482299999999   0.3859093600000000  0.8846040900000000  0.2042482300000000   0.3172867200000000  0.0540815900000000  0.0000000000000000   0.8166915200000000  0.0014708200000000  0.2648373600000000   0.4985291800000000  0.3166915200000000  0.7648373600000000   0.8166915200000000  0.0014708200000000  0.7351626400000000   0.4985291800000000  0.3166915200000000  0.2351626400000000   0.6827132800000000  0.9459184100000000  0.0000000000000000   0.3846040900000000  0.1140906400000000  0.7042482299999999   0.3846040900000000  0.1140906400000000  0.2957517700000000   0.9459184100000000  0.3172867200000000  0.0000000000000000   0.6833084800000000  0.4985291800000000  0.7648373600000000   0.1153959100000000  0.3859093600000000  0.7957517700000000   0.0014708200000000  0.1833084800000000  0.7351626400000000   0.6833084800000000  0.4985291800000000  0.2351626400000000   0.8859093600000000  0.3846040900000000  0.2957517700000000   0.1140906400000000  0.6153959099999999  0.2957517700000000   0.0014708200000000  0.1833084800000000  0.2648373600000000   0.0540815900000000  0.6827132800000000  0.0000000000000000   0.1140906400000000  0.6153959099999999  0.7042482299999999   0.1153959100000000  0.3859093600000000  0.2042482300000000   0.8859093600000000  0.3846040900000000  0.7042482299999999   0.8172867200000000  0.5540815900000000  0.5000000000000000   0.3166915200000000  0.5014708200000000  0.7648373600000000   0.9985291800000000  0.8166915200000000  0.2648373600000000   0.3166915200000000  0.5014708200000000  0.2351626400000000   0.9985291800000000  0.8166915200000000  0.7351626400000000   0.1827132800000000  0.4459184100000000  0.5000000000000000   0.8846040900000000  0.6140906400000000  0.2042482300000000   0.8846040900000000  0.6140906400000000  0.7957517700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000