# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8379a20-6f6f-4fc3-b1fb-cb8a9ef51793/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 InSiTe3 / P-31m (162) / materials id 567931](https://mdr.nims.go.jp/datasets/4a0e1875-5134-4ec8-8c22-d609609d4ba5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 = 318.948500     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 In Si Te   1.0     7.0328757000000000   -0.0000000000000000    0.0000000000000000    -3.5164378400000000    6.0906490099999999    0.0000000000000000    -0.0000000000000000   -0.0000000000000000    7.0966291400000001 In Si Te   2   2   6Direct   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3370394500000000   0.0000000000000000  0.0000000000000000  0.6629605500000000   0.3413162300000000  0.0000000000000000  0.2318177900000000   0.0000000000000000  0.3413162300000000  0.2318177900000000   0.6586837700000000  0.0000000000000000  0.7681822100000000   0.3413162300000000  0.3413162300000000  0.7681822100000000   0.6586837700000000  0.6586837700000000  0.2318177900000000   0.0000000000000000  0.6586837700000000  0.7681822100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     3     3 0.000 0.000 0.000