# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1b494de-ff5b-4351-9984-ef9680dd9c69/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 Ta3TeI7 / P6_3mc (186) / materials id 29117](https://mdr.nims.go.jp/datasets/5dc92eb8-92c1-48cf-81b4-89f56b5a738c)

## 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te I Ta   1.0     7.5368234300000001    0.0000000000000000    0.0000000000000000    -3.7684117100000001    6.5270805500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0734118099999996 Te I Ta   2  14   6Direct   0.0000000000000000  0.0000000000000000  0.8991007500000000   0.0000000000000000  0.0000000000000000  0.3991007500000000   0.4977682500000000  0.9955365000000000  0.3576087300000000   0.5022317500000000  0.0044635000000000  0.8576087300000000   0.9955365000000000  0.4977682500000000  0.8576087300000000   0.4977682500000000  0.5022317500000000  0.3576087300000000   0.0044635000000000  0.5022317500000000  0.3576087300000000   0.5022317500000000  0.4977682500000000  0.8576087300000000   0.3333333300000000  0.6666666700000000  0.6492064900000001   0.6666666700000000  0.3333333300000000  0.1492064900000000   0.8309168800000000  0.1690831200000000  0.6190207500000000   0.6618337599999999  0.8309168800000000  0.1190207500000000   0.1690831200000000  0.3381662400000000  0.1190207500000000   0.8309168800000000  0.6618337599999999  0.6190207500000000   0.3381662400000000  0.1690831200000000  0.6190207500000000   0.1690831200000000  0.8309168800000000  0.1190207500000000   0.1318201400000000  0.8681798600000000  0.7501681099999999   0.2636402800000000  0.1318201400000000  0.2501681100000000   0.8681798600000000  0.7363597200000001  0.2501681100000000   0.1318201400000000  0.2636402800000000  0.7501681099999999   0.7363597200000001  0.8681798600000000  0.7501681099999999   0.8681798600000000  0.1318201400000000  0.2501681100000000vasp-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