# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/932fe441-0408-466e-9e98-10e669350e6e/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 Sc2Se3 / C2/c (15) / materials id 684690](https://mdr.nims.go.jp/datasets/1857fd76-bfdf-403f-9309-139510af1f1f)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 289.458000     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 = 289.458000     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 Se   1.0     6.6327499500000000    0.0000000000000000    0.0142641600000000     0.0000000000000000   11.3633126299999994    0.0000000000000000    -2.2081858400000001    0.0000000000000000    6.1564897099999998 Sc Se   8  12Direct   0.0000000000000000  0.0862722400000000  0.7500000000000000   0.0000000000000000  0.9137277600000000  0.2500000000000000   0.0000000000000000  0.2522277000000000  0.2500000000000000   0.0000000000000000  0.7477723000000001  0.7500000000000000   0.5000000000000000  0.5862722400000000  0.7500000000000000   0.5000000000000000  0.4137277600000000  0.2500000000000000   0.5000000000000000  0.7522276999999999  0.2500000000000000   0.5000000000000000  0.2477723000000000  0.7500000000000000   0.7430796700000000  0.5847832500000000  0.5002549400000000   0.2569203300000000  0.4152167500000000  0.4997450600000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2569203300000000  0.5847832500000000  0.9997450600000000   0.7430796700000000  0.4152167500000000  0.0002549400000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2430796700000000  0.0847832500000000  0.5002549400000000   0.7569203300000000  0.9152167500000000  0.4997450600000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7569203300000000  0.0847832500000000  0.9997450600000000   0.2430796700000000  0.9152167500000000  0.0002549400000000   0.2500000000000000  0.2500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 289.458000     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