# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a1c83c7-55c4-41cd-88ab-37d9950af1f5/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 K2In3CuSe6 / C2/c (15) / materials id 21713](https://mdr.nims.go.jp/datasets/ac34812e-bdda-4176-a406-5ccd9b09c9cc)

## 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se In   1.0    11.4490359399999999    0.0000000000000000   -0.0292915900000000     0.0000000000000000   11.4533169800000003    0.0000000000000000    -2.8926751300000002    0.0000000000000000   21.2316718299999998 K Cu Se In  16   8  48  24Direct   0.5609390100000000  0.8321171199999999  0.5810223900000000   0.4390609900000000  0.8321171199999999  0.9189776100000000   0.4390609900000000  0.1678828800000000  0.4189776100000000   0.5609390100000000  0.1678828800000000  0.0810223900000000   0.8521567200000000  0.0413713000000000  0.5809430200000000   0.1478432800000000  0.0413713000000000  0.9190569800000000   0.1478432800000000  0.9586287000000000  0.4190569800000000   0.8521567200000000  0.9586287000000000  0.0809430200000000   0.0609390100000000  0.3321171200000000  0.5810223900000000   0.9390609900000000  0.3321171200000000  0.9189776100000000   0.9390609900000000  0.6678828800000001  0.4189776100000000   0.0609390100000000  0.6678828800000001 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0.4654738400000000  0.1868580300000000  0.6171339499999999   0.4654738400000000  0.8131419700000000  0.1171339500000000   0.5345261600000000  0.8131419700000000  0.3828660500000000   0.5000000000000000  0.9376704500000000  0.7500000000000000   0.5000000000000000  0.0623295500000000  0.2500000000000000   0.5000000000000000  0.4360418900000000  0.7500000000000000   0.5000000000000000  0.5639581100000000  0.2500000000000000   0.7156951400000000  0.4364241500000000  0.6164582300000000   0.2843048600000000  0.4364241500000000  0.8835417700000000   0.2843048600000000  0.5635758500000000  0.3835417700000000   0.7156951400000000  0.5635758500000000  0.1164582300000000   0.0345261600000000  0.6868580300000000  0.8828660500000000   0.9654738400000000  0.6868580300000000  0.6171339499999999   0.9654738400000000  0.3131419700000000  0.1171339500000000   0.0345261600000000  0.3131419700000000  0.3828660500000000   0.0000000000000000  0.4376704500000000  0.7500000000000000   0.0000000000000000  0.5623295500000001  0.2500000000000000   0.0000000000000000  0.9360418900000000  0.7500000000000000   0.0000000000000000  0.0639581100000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000