# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/835611b9-2180-4ce8-8c3f-c55ed1cd928c/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 ThSe2 / Pnma (62) / materials id 7951](https://mdr.nims.go.jp/datasets/509bd6b4-7f3f-4f94-928e-d7115bc89cb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 = 321.497800     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 Th   1.0     7.5466610400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3502804900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0386182099999992 Se Th   8   4Direct   0.0304809000000000  0.2500000000000000  0.8353053200000000   0.9695191000000000  0.7500000000000000  0.1646946800000000   0.5304808999999999  0.2500000000000000  0.6646946800000000   0.4695191000000000  0.7500000000000000  0.3353053200000000   0.3597739500000000  0.7500000000000000  0.9315200100000000   0.6402260500000000  0.2500000000000000  0.0684799900000000   0.8597739500000000  0.7500000000000000  0.5684799899999999   0.1402260500000000  0.2500000000000000  0.4315200100000000   0.2524703800000000  0.2500000000000000  0.1254808400000000   0.7475296200000000  0.7500000000000000  0.8745191600000000   0.7524703800000000  0.2500000000000000  0.3745191600000000   0.2475296200000000  0.7500000000000000  0.6254808400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     5     2 0.000 0.000 0.000