# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79e5211c-8334-4b2c-a10c-8762e72e6710/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 BiSeCl / Pnma (62) / materials id 610491](https://mdr.nims.go.jp/datasets/ed6550e5-d8c8-4906-a9ec-5c9369a3ff7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Bi Se Cl   1.0     8.2586938300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1624483100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0881117000000007 Bi Se Cl   4   4   4Direct   0.1866409900000000  0.2500000000000000  0.9028684100000000   0.3133590100000000  0.7500000000000000  0.4028684100000000   0.8133590100000000  0.7500000000000000  0.0971315900000000   0.6866409900000000  0.2500000000000000  0.5971315900000000   0.5328699800000001  0.2500000000000000  0.3269694000000000   0.0328699800000000  0.2500000000000000  0.1730306000000000   0.4671300200000000  0.7500000000000000  0.6730305999999999   0.9671300200000000  0.7500000000000000  0.8269694000000000   0.3494664800000000  0.7500000000000000  0.0656504100000000   0.8494664800000000  0.7500000000000000  0.4343495900000000   0.6505335200000000  0.2500000000000000  0.9343495900000000   0.1505335200000000  0.2500000000000000  0.5656504099999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000