# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74646157-ed3f-4423-8570-8abacee8b6f9/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 K3VS4 / Pnma (62) / materials id 3529](https://mdr.nims.go.jp/datasets/bade5d3f-9a0b-4911-97bd-8aefad8aaf94)

## 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>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 342.774900     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 V   1.0     9.0850080900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5027951900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1325735600000009 S K V  16  12   4Direct   0.3333616600000000  0.9185698400000000  0.0510810400000000   0.1996142700000000  0.7500000000000000  0.7508072400000000   0.3003857300000000  0.2500000000000000  0.2508072400000000   0.6996142700000000  0.7500000000000000  0.7491927600000000   0.8003857300000000  0.2500000000000000  0.2491927600000000   0.0005013200000000  0.7500000000000000  0.0785319500000000   0.4994986800000000  0.2500000000000000  0.5785319500000000   0.5005013200000000  0.7500000000000000  0.4214680500000000   0.9994986800000000  0.2500000000000000  0.9214680500000000   0.6666383400000000  0.4185698400000000  0.9489189600000000   0.8333616600000000  0.5814301600000000  0.4489189600000000   0.1666383400000000  0.0814301600000000  0.5510810400000000   0.6666383400000000  0.0814301600000000  0.9489189600000000   0.3333616600000000  0.5814301600000000  0.0510810400000000   0.1666383400000000  0.4185698400000000  0.5510810400000000   0.8333616600000000  0.9185698400000000  0.4489189600000000   0.0517707300000000  0.0448777300000000  0.2069442300000000   0.1397156900000000  0.7500000000000000  0.4148651000000000   0.3602843100000000  0.2500000000000000  0.9148651000000000   0.6397156900000001  0.7500000000000000  0.0851349000000000   0.8602843099999999  0.2500000000000000  0.5851349000000000   0.9482292700000000  0.5448777299999998  0.7930557700000000   0.5517707300000000  0.4551222700000000  0.2930557700000000   0.4482292700000000  0.9551222700000001  0.7069442300000000   0.5517707300000000  0.0448777300000000  0.2930557700000000   0.0517707300000000  0.4551222700000000  0.2069442300000000   0.4482292700000000  0.5448777299999998  0.7069442300000000   0.9482292700000000  0.9551222700000001  0.7930557700000000   0.7815857300000000  0.2500000000000000  0.0149606100000000   0.7184142700000000  0.7500000000000000  0.5149606099999999   0.2815857300000000  0.2500000000000000  0.4850393900000000   0.2184142700000000  0.7500000000000000  0.9850393900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 342.774900     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