# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16f9441d-906f-4649-bcc1-1f97a2a93699/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 InSe / C2/m (12) / materials id 21405](https://mdr.nims.go.jp/datasets/db64c2eb-1d36-4b9b-8491-007c13cf4d26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  72</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 = 310.974300     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 Se In   1.0    11.7770795600000007    0.0000000000000000    0.2656515800000000     0.0000000000000000    4.1200099799999998    0.0000000000000000    -1.6764147300000001    0.0000000000000000    4.1458830100000004 Se In   4   4Direct   0.3471775700000000  0.0000000000000000  0.3667321600000000   0.1528224300000000  0.5000000000000000  0.6332678400000000   0.8471775699999999  0.5000000000000000  0.3667321600000000   0.6528224300000001  0.0000000000000000  0.6332678400000000   0.1150902000000000  0.0000000000000000  0.9790017900000000   0.3849098000000000  0.5000000000000000  0.0209982100000000   0.6150902000000000  0.5000000000000000  0.9790017900000000   0.8849098000000000  0.0000000000000000  0.0209982100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     5     4 0.000 0.000 0.000