# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b3cc6cc-bb40-409e-8f4d-24fd9e483aa1/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 Sc2S3 / C2/m (12) / materials id 684969](https://mdr.nims.go.jp/datasets/ceb088c0-7127-4fc6-a19f-b311ab9ffac9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sc S   1.0     6.3114658199999996    0.0000000000000000   -0.0011793900000000     0.0000000000000000   10.9309669899999999    0.0000000000000000    -2.0937347499999999    0.0000000000000000    5.9253465099999998 Sc S   8  12Direct   0.5000000000000000  0.8327081300000000  0.5000000000000000   0.0000000000000000  0.6672918700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3327081300000000  0.5000000000000000   0.5000000000000000  0.1672918700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7508288300000000  0.3364872700000000  0.7444562200000000   0.7508288300000000  0.6635127300000000  0.7444562200000000   0.2420830800000000  0.5000000000000000  0.7471497100000000   0.2491711700000000  0.6635127300000000  0.2555437800000000   0.7579169200000000  0.5000000000000000  0.2528502900000000   0.2491711700000000  0.3364872700000000  0.2555437800000000   0.2508288300000000  0.8364872700000000  0.7444562200000000   0.2508288300000000  0.1635127300000000  0.7444562200000000   0.7420830800000000  0.0000000000000000  0.7471497100000000   0.7491711700000000  0.1635127300000000  0.2555437800000000   0.2579169200000000  0.0000000000000000  0.2528502900000000   0.7491711700000000  0.8364872700000000  0.2555437800000000vasp-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     2     3 0.000 0.000 0.000