# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d8796f4-f8eb-4901-b2f3-13599385c1da/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 KSb5S8 / Pc (7) / materials id 15559](https://mdr.nims.go.jp/datasets/c0e8b9b7-82d5-4dbd-b829-a14613d2e669)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  40</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S K Sb   1.0     8.1694084399999998    0.0000000000000000    0.1263186000000000     0.0000000000000000   19.3132751800000015    0.0000000000000000    -8.0106863700000002    0.0000000000000000    8.7479280199999998 S K Sb  32   4  20Direct   0.4434861600000000  0.0354966600000000  0.5119152100000000   0.4434861600000000  0.9645033400000000  0.0119152100000000   0.3641549600000000  0.0843383400000000  0.1988199200000000   0.3641549600000000  0.9156616600000000  0.6988199200000000   0.8136847400000000  0.0199352800000000  0.9296360200000000   0.8136847400000000  0.9800647200000000  0.4296360200000000   0.4761326400000000  0.4907375300000000  0.2907650800000000   0.4761326400000000  0.5092624700000000  0.7907650800000000   0.4026274900000000  0.4002785400000000  0.5079779500000000   0.4026274900000000  0.5997214600000000  0.0079779500000000   0.5616711100000000  0.1945884200000000  0.7079383900000000   0.5616711100000000  0.8054115800000000  0.2079383900000000   0.2173546300000000  0.2251915900000000  0.3118317500000000   0.2173546300000000  0.7748084100000000  0.8118317500000000   0.9686989800000000  0.1577476300000000  0.4587277400000000   0.9686989800000000  0.8422523700000000  0.9587277400000001   0.9854578600000000  0.3998284000000000  0.0890684500000000   0.9854578600000000  0.6001716000000000  0.5890684500000001   0.7874627300000000  0.3220299100000000  0.2450767200000000   0.7874627300000000  0.6779700900000001  0.7450767200000000   0.0192835600000000  0.4606822400000000  0.7850092000000000   0.0192835600000000  0.5393177600000000  0.2850092000000000   0.4359496900000000  0.3442067600000000  0.8363345600000001   0.4359496900000000  0.6557932399999999  0.3363345600000000   0.1840135900000000  0.7231546000000000  0.4746276200000000   0.1840135900000000  0.2768454000000000  0.9746276200000000   0.8293296300000000  0.7081903500000000  0.0820726500000000   0.8293296300000000  0.2918096500000000  0.5820726500000000   0.0078424200000000  0.8878765700000000  0.2764947900000000   0.0078424200000000  0.1121234300000000  0.7764947900000000   0.5815364599999999  0.8335533500000000  0.5384957600000000   0.5815364599999999  0.1664466500000000  0.0384957600000000   0.9256273200000000  0.0496938100000000  0.2390989200000000   0.9256273200000000  0.9503061900000001  0.7390989200000000   0.9986038200000000  0.4434554200000000  0.5032397399999999   0.9986038200000000  0.5565445800000000  0.0032397400000000   0.6011968800000000  0.1522624700000000  0.5277329700000000   0.6011968800000000  0.8477375300000000  0.0277329700000000   0.4259474000000000  0.0480777900000000  0.7085573000000001   0.4259474000000000  0.9519222100000000  0.2085573000000000   0.9938679600000000  0.1352879800000000  0.9751826200000000   0.9938679600000000  0.8647120200000000  0.4751826200000000   0.3736735500000000  0.3667071600000000  0.2952937800000000   0.3736735500000000  0.6332928400000000  0.7952937800000000   0.1835452400000000  0.2631337400000000  0.4918192100000000   0.1835452400000000  0.7368662600000000  0.9918192100000000   0.6024287900000000  0.2112265000000000  0.2403430100000000   0.6024287900000000  0.7887735000000000  0.7403430100000000   0.7976148000000001  0.2850575400000000  0.0461880600000000   0.7976148000000001  0.7149424600000001  0.5461880600000000   0.4292551300000000  0.4569072900000000  0.9583312500000000   0.4292551300000000  0.5430927100000000  0.4583312500000000   0.8385852700000000  0.3516539700000000  0.7726598000000000   0.8385852700000000  0.6483460300000000  0.2726598000000000   0.2032672100000000  0.2274475300000000  0.7906614700000000   0.2032672100000000  0.7725524699999999  0.2906614700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     2 0.000 0.000 0.000