# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0dcd7d53-58c0-4829-b103-e9b15b1a22fc/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 K3TaS4 / Pnma (62) / materials id 18148](https://mdr.nims.go.jp/datasets/bf79b483-c332-4c73-aa55-034062b9f0c4)

## 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta   1.0     9.2521491299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6654730799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4100357300000006 S K Ta  16  12   4Direct   0.6639342200000000  0.0741212900000000  0.5525758900000000   0.1639342200000000  0.4258787100000000  0.9474241100000000   0.8360657800000000  0.9258787100000000  0.0525758900000000   0.3360657800000000  0.5741212900000000  0.4474241100000000   0.3360657800000000  0.9258787100000000  0.4474241100000000   0.8360657800000000  0.5741212900000000  0.0525758900000000   0.1639342200000000  0.0741212900000000  0.9474241100000000   0.6639342200000000  0.4258787100000000  0.5525758900000000   0.1917224800000000  0.7500000000000000  0.7525877300000000   0.6917224799999999  0.7500000000000000  0.7474122700000000   0.3082775200000000  0.2500000000000000  0.2525877300000000   0.8082775200000000  0.2500000000000000  0.2474122700000000   0.9912461700000000  0.7500000000000000  0.4128082900000000   0.0087538300000000  0.2500000000000000  0.5871917099999999   0.5087538300000001  0.2500000000000000  0.9128082900000000   0.4912461700000000  0.7500000000000000  0.0871917100000000   0.0579774800000000  0.0449587900000000  0.2891011200000000   0.6344937900000001  0.7500000000000000  0.4213109100000000   0.3655062100000000  0.2500000000000000  0.5786890900000000   0.8655062099999999  0.2500000000000000  0.9213109100000000   0.9420225200000000  0.9550412100000000  0.7108988800000000   0.4420225200000000  0.5449587900000000  0.7891011200000000   0.5579774800000000  0.0449587900000000  0.2108988800000000   0.0579774800000000  0.4550412100000000  0.2891011200000000   0.9420225200000000  0.5449587900000000  0.7108988800000000   0.5579774800000000  0.4550412100000000  0.2108988800000000   0.4420225200000000  0.9550412100000000  0.7891011200000000   0.1344937900000000  0.7500000000000000  0.0786890900000000   0.2153449200000000  0.7500000000000000  0.5123797800000001   0.7153449199999999  0.7500000000000000  0.9876202200000000   0.2846550800000000  0.2500000000000000  0.0123797800000000   0.7846550800000001  0.2500000000000000  0.4876202200000000vasp-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     2 0.000 0.000 0.000