# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/965efb54-57c1-43b0-b413-04ec127ad6e2/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 K3SbS4 / Cmc2_1 (36) / materials id 9781](https://mdr.nims.go.jp/datasets/514cded8-2600-4c0b-ac8b-ad5250cb9f2a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</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    10.6381267200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3525640299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6914261000000002 S K Sb  16  12   4Direct   0.0000000000000000  0.0725013300000000  0.8387991299999999   0.0000000000000000  0.9274986700000000  0.3387991300000000   0.0000000000000000  0.4099528600000000  0.7728811000000000   0.0000000000000000  0.5900471400000000  0.2728811000000000   0.1807109500000000  0.2729629000000000  0.1564998700000000   0.8192890500000000  0.7270371000000000  0.6564998700000000   0.8192890500000000  0.2729629000000000  0.1564998700000000   0.1807109500000000  0.7270371000000000  0.6564998700000000   0.5000000000000000  0.5725013299999999  0.8387991299999999   0.5000000000000000  0.4274986700000000  0.3387991300000000   0.5000000000000000  0.9099528600000000  0.7728811000000000   0.5000000000000000  0.0900471400000000  0.2728811000000000   0.6807109499999999  0.7729629000000000  0.1564998700000000   0.3192890500000000  0.2270371000000000  0.6564998700000000   0.3192890500000000  0.7729629000000000  0.1564998700000000   0.6807109499999999  0.2270371000000000  0.6564998700000000   0.0000000000000000  0.8001917199999999  0.9793270900000000   0.0000000000000000  0.1998082800000000  0.4793270900000000   0.7218737200000001  0.9667660100000000  0.4885786400000000   0.2781262800000000  0.0332339900000000  0.9885786400000000   0.2781262800000000  0.9667660100000000  0.4885786400000000   0.7218737200000001  0.0332339900000000  0.9885786400000000   0.5000000000000000  0.3001917200000000  0.9793270900000000   0.5000000000000000  0.6998082800000001  0.4793270900000000   0.2218737200000000  0.4667660100000000  0.4885786400000000   0.7781262799999999  0.5332339900000000  0.9885786400000000   0.7781262799999999  0.4667660100000000  0.4885786400000000   0.2218737200000000  0.5332339900000000  0.9885786400000000   0.0000000000000000  0.7429739399999999  0.4810356500000000   0.0000000000000000  0.2570260600000000  0.9810356500000000   0.5000000000000000  0.2429739400000000  0.4810356500000000   0.5000000000000000  0.7570260600000001  0.9810356500000000vasp-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     2     2     3 0.000 0.000 0.000