# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2989b98-9222-4820-a4da-94dac3c7ac82/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 K2Sn2Se5 / C2/c (15) / materials id 8966](https://mdr.nims.go.jp/datasets/7b6c0973-663c-404a-aa4b-8009c42d0979)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Se Sn   1.0    11.5165751600000004    0.0000000000000000   -0.0066990900000000     0.0000000000000000    8.2263478800000005    0.0000000000000000    -3.6312764799999999    0.0000000000000000   11.3257253099999993 K Se Sn   8  20   8Direct   0.2349072600000000  0.3306722000000000  0.3205562300000000   0.7650927400000000  0.3306722000000000  0.1794437700000000   0.7650927400000000  0.6693278000000000  0.6794437700000000   0.2349072600000000  0.6693278000000000  0.8205562300000000   0.7349072600000000  0.8306722000000000  0.3205562300000000   0.2650927400000000  0.8306722000000000  0.1794437700000000   0.2650927400000000  0.1693278000000000  0.6794437700000000   0.7349072600000000  0.1693278000000000  0.8205562300000000   0.0000000000000000  0.3237216000000000  0.7500000000000000   0.0000000000000000  0.6762783999999999  0.2500000000000000   0.1910839600000000  0.5462966299999998  0.5376064000000000   0.0170274700000000  0.8632540399999999  0.6231467100000000   0.8089160399999999  0.5462966299999998  0.9623936000000000   0.8089160399999999  0.4537033700000000  0.4623936000000000   0.1910839600000000  0.4537033700000000  0.0376064000000000   0.9829725300000000  0.1367459600000000  0.3768532900000000   0.0170274700000000  0.1367459600000000  0.1231467100000000   0.9829725300000000  0.8632540399999999  0.8768532900000000   0.5000000000000000  0.8237216000000001  0.7500000000000000   0.5000000000000000  0.1762784000000000  0.2500000000000000   0.6910839600000001  0.0462966300000000  0.5376064000000000   0.5170274699999999  0.3632540400000000  0.6231467100000000   0.3089160400000000  0.0462966300000000  0.9623936000000000   0.3089160400000000  0.9537033700000001  0.4623936000000000   0.6910839600000001  0.9537033700000001  0.0376064000000000   0.4829725300000000  0.6367459600000001  0.3768532900000000   0.5170274699999999  0.6367459600000001  0.1231467100000000   0.4829725300000000  0.3632540400000000  0.8768532900000000   0.9043210600000000  0.8473157800000000  0.0584313400000000   0.9043210600000000  0.1526842200000000  0.5584313400000001   0.0956789400000000  0.1526842200000000  0.9415686599999999   0.0956789400000000  0.8473157800000000  0.4415686600000000   0.4043210600000000  0.3473157800000000  0.0584313400000000   0.4043210600000000  0.6526842200000000  0.5584313400000001   0.5956789400000000  0.6526842200000000  0.9415686599999999   0.5956789400000000  0.3473157800000000  0.4415686600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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