# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6965624a-835b-4ec9-a003-30d05e6f2e21/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 Cs2LiInCl6 / R-3m (166) / materials id 571527](https://mdr.nims.go.jp/datasets/d18b8289-6abd-4d39-a593-edf5a142790b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Cs Li In Cl   1.0     7.2597688700000003    0.0000000000000000    0.0000000000000000    -3.6298844400000001    6.2871442599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   36.0464192700000012 Cs Li In Cl  12   6   6  36Direct   0.0000000000000000  0.0000000000000000  0.1256001700000000   0.0000000000000000  0.0000000000000000  0.2909995200000000   0.6666666700000000  0.3333333300000000  0.2077331600000000   0.6666666700000000  0.3333333300000000  0.0423338200000000   0.6666666700000000  0.3333333300000000  0.4589335100000000   0.6666666700000000  0.3333333300000000  0.6243328500000001   0.3333333300000000  0.6666666700000000  0.5410664900000000   0.3333333300000000  0.6666666700000000  0.3756671500000000   0.3333333300000000  0.6666666700000000  0.7922668400000000   0.3333333300000000  0.6666666700000000  0.9576661800000000   0.0000000000000000  0.0000000000000000  0.8743998300000000   0.0000000000000000  0.0000000000000000  0.7090004800000000   0.3333333300000000  0.6666666700000000  0.2538587800000000   0.3333333300000000  0.6666666700000000  0.0794745600000000   0.0000000000000000  0.0000000000000000  0.5871921099999999   0.0000000000000000  0.0000000000000000  0.4128078900000000   0.6666666700000000  0.3333333300000000  0.9205254400000000   0.6666666700000000  0.3333333300000000  0.7461412199999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.5030068700000000  0.0060137400000000  0.2929690200000000   0.1636597900000000  0.3273195900000000  0.0403643200000000   0.6524367900000000  0.8262183900000000  0.2088094600000000   0.1737816100000000  0.3475632100000000  0.2088094600000000   0.0142298800000000  0.5071149400000000  0.1245238700000000   0.1737816100000000  0.8262183900000000  0.2088094600000000   0.9939862600000000  0.4969931300000000  0.2929690200000000   0.4928850600000000  0.5071149400000000  0.1245238700000000   0.1636597900000000  0.8363402100000000  0.0403643200000000   0.4928850600000000  0.9857701200000000  0.1245238700000000   0.6726804100000000  0.8363402100000000  0.0403643200000000   0.5030068700000000  0.4969931300000000  0.2929690200000000   0.1696735400000000  0.3393470800000000  0.6263023500000000   0.8303264600000000  0.6606529200000000  0.3736976500000000   0.3191034500000000  0.1595517300000000  0.5421427999999999   0.8404482700000000  0.6808965499999999  0.5421427999999999   0.6808965499999999  0.8404482700000000  0.4578572000000000   0.8404482700000000  0.1595517300000000  0.5421427999999999   0.6606529200000000  0.8303264600000000  0.6263023500000000   0.1595517300000000  0.8404482700000000  0.4578572000000000   0.8303264600000000  0.1696735400000000  0.3736976500000000   0.1595517300000000  0.3191034500000000  0.4578572000000000   0.3393470800000000  0.1696735400000000  0.3736976500000000   0.1696735400000000  0.8303264600000000  0.6263023500000000   0.8363402100000000  0.6726804100000000  0.9596356800000000   0.4969931300000000  0.9939862600000000  0.7070309800000000   0.9857701200000000  0.4928850600000000  0.8754761300000000   0.5071149400000000  0.0142298800000000  0.8754761300000000   0.3475632100000000  0.1737816100000000  0.7911905400000000   0.5071149400000000  0.4928850600000000  0.8754761300000000   0.3273195900000000  0.1636597900000000  0.9596356800000000   0.8262183900000000  0.1737816100000000  0.7911905400000000   0.4969931300000000  0.5030068700000000  0.7070309800000000   0.8262183900000000  0.6524367900000000  0.7911905400000000   0.0060137400000000  0.5030068700000000  0.7070309800000000   0.8363402100000000  0.1636597900000000  0.9596356800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     1 0.000 0.000 0.000