# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0dd5322c-fd83-4dda-8297-d6bbd23508c5/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 Ta3SeI7 / P6_3mc (186) / materials id 29116](https://mdr.nims.go.jp/datasets/b3603f8b-3d86-4a9a-964a-261ba9442621)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 290.767100     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 = 290.767100     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 I Ta   1.0     7.4985897300000000    0.0000000000000000    0.0000000000000000    -3.7492948600000000    6.4939691899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6875025499999996 Se I Ta   2  14   6Direct   0.0000000000000000  0.0000000000000000  0.8874376800000000   0.0000000000000000  0.0000000000000000  0.3874376800000000   0.4969876100000000  0.9939752100000000  0.3619835500000000   0.5030123900000000  0.0060247900000000  0.8619835499999999   0.9939752100000000  0.4969876100000000  0.8619835499999999   0.4969876100000000  0.5030123900000000  0.3619835500000000   0.0060247900000000  0.5030123900000000  0.3619835500000000   0.5030123900000000  0.4969876100000000  0.8619835499999999   0.3333333300000000  0.6666666700000000  0.6477185500000000   0.6666666700000000  0.3333333300000000  0.1477185500000000   0.8308981600000001  0.1691018400000000  0.6148986000000001   0.6617963099999999  0.8308981600000001  0.1148986000000000   0.1691018400000000  0.3382036900000000  0.1148986000000000   0.8308981600000001  0.6617963099999999  0.6148986000000001   0.3382036900000000  0.1691018400000000  0.6148986000000001   0.1691018400000000  0.8308981600000001  0.1148986000000000   0.1308278400000000  0.8691721600000000  0.7502324600000000   0.2616556900000000  0.1308278400000000  0.2502324600000000   0.8691721600000000  0.7383443100000000  0.2502324600000000   0.1308278400000000  0.2616556900000000  0.7502324600000000   0.7383443100000000  0.8691721600000000  0.7502324600000000   0.8691721600000000  0.1308278400000000  0.2502324600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 290.767100     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     1 0.000 0.000 0.000